Two-photon momentum density in La2-xSrxCuO4 and Nd2-xCexCuO4

NASA Astrophysics Data System (ADS)

Blandin, P.; Massidda, S.; Barbiellini, B.; Jarlborg, T.; Lerch, P.; Manuel, A. A.; Hoffmann, L.; Gauthier, M.; Sadowski, W.; Walker, E.; Peter, M.; Yu, Jaejun; Freeman, A. J.

1992-07-01

We present calculations of the electron-positron momentum density for the high-Tc superconductors La2-xSrxCuO4 and Nd2-xCexCuO4, together with experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) for Nd2-xCexCuO4. The calculations are based on first-principles electronic structure obtained using the full-potential linearized augmented-plane-wave and the linear muffin-tin orbital methods. Our results indicate a non-negligible overlap of the positron wave function with the CuO2 plane electrons responsible for the Fermi surfaces in these compounds. Therefore, these compounds may be well suited for investigating Fermi-surface-related effects. After the folding of umklapp terms according to Lock, Crisp, and West, the predicted Fermi-surface breaks are mixed with strong effects induced by the positron wave function in La2-xSrxCuO4, while their resolution is better in Nd2-xCexCuO4. A comparison of our calculations with the most recent experimental results for La2-xSrxCuO4 shows good agreement. For Nd2-xCexCuO4 good agreement is observed between theoretical and experimental 2D-ACAR profiles.

Density functional theory calculations of III-N based semiconductors with mBJLDA

NASA Astrophysics Data System (ADS)

Gürel, Hikmet Hakan; Akıncı, Özden; Ünlü, Hilmi

2017-02-01

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.

First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com; Sanyal, S. P., E-mail: sps.physicsbu@gmail.com

2016-05-06

Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time.more » Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.« less

Chemical Potential Evaluation of Thermoelectric and Mechanical Properties of Zr2CoZ (Z = Si, Ge) Heusler Alloys

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Gupta, Dinesh C.

2018-04-01

The electronic, mechanical and thermoelectric properties of Zr2CoZ (Z = Si, Ge) Heusler alloys are investigated by the full-potential linearized augmented plane wave method. Using the Voigt-Reuss approximation, we calculated the various elastic constants, the shear and Young's moduli, and Poisson's ratio which predict the ductile nature of the alloys. Thermoelectric coefficients viz., Seebeck, electrical conductivity and figure of merit show Zr2CoZ alloys as n-type thermoelectric materials showing a linearly increasing Seebeck coefficient with temperature mainly because of the existence of almost flat conduction bands along L to D directions of a high symmetry Brillouin zone. The efficiency of conversion was measured as the figure of merit by taking into effect the lattice thermal part that achieves an upper-limit of 0.14 at 1200 K which may favour their use for waste heat recovery at higher temperatures.

Structural, electronic and thermal properties of super hard ternary boride, WAlB

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-04-01

A first principle study of the structural, electronic and thermal properties of Tungsten Aluminum Boride (WAlB) using full-potential linearized augmented plane wave (FP-LAPW) in the frame work of density function theory (DFT) have been calculated. The calculated equilibrium structural parameters are in excellent agreement with available experimental results. The calculated electronic band structure reveals that WAlB is metallic in nature. The quasi-harmonic Debye model is applied to study of the temperature and pressure effect on volume, Debye temperature, thermal expansion coefficient and specific heat at constant volume and constant pressure. To the best of our knowledge theoretical investigation of these properties of WAlB is reported for the first time.

Observation of high magnetocrystalline anisotropy on Co doping in rare earth free Fe2P magnetic material

NASA Astrophysics Data System (ADS)

Thakur, Jyoti; Singh, Om Pal; Tomar, Monika; Gupta, Vinay; Kashyap, Manish K.

2018-04-01

ab-initio investigation of magnetocrystalline anisotropy energy (MAE) for Fe2P and CoFeP using density functional theory based full-potential linear augmented plane wave (FPLAPW) is reported. CoFeP alloy exhibits large magnetic moment 13.28 µB and enhanced anisotropy energy reaching as high as 1326 µeV/f.u. This energy is nearly doubled as compared to its parent Fe2P alloy, making this system a promising candidate for a rare earth free permanent magnet. Substituitng Co at Fe-3f site in Fe2P helps in stabilizing the new structure and further improves the magnetic properties.

Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

NASA Astrophysics Data System (ADS)

Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.

2018-02-01

The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.

Ab-initio thermodynamic and elastic properties of AlNi and AlNi3 intermetallic compounds

NASA Astrophysics Data System (ADS)

Yalameha, Shahram; Vaez, Aminollah

2018-04-01

In this paper, thermodynamic and elastic properties of the AlNi and AlNi3 were investigated using density functional theory (DFT). The full-potential linearized augmented plane-wave (APW) in the framework of the generalized gradient approximation as used as implemented in the Wien2k package. The temperature dependence of thermal expansion coefficient, bulk modulus and heat capacity in a wide range of temperature (0-1600 K) were investigated. The calculated elastic properties of the compounds show that both intermetallic compounds of AlNi and AlNi3 have surprisingly negative Poisson’s ratio (NPR). The results were compared with other experimental and computational data.

Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe2VX(X = Al, Ga)

NASA Astrophysics Data System (ADS)

Khalfa, M.; Khachai, H.; Chiker, F.; Baki, N.; Bougherara, K.; Yakoubi, A.; Murtaza, G.; Harmel, M.; Abu-Jafar, M. S.; Omran, S. Bin; Khenata, R.

2015-11-01

The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0-40 GPa and 0-1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.

Structural, electronic, magnetic and thermodynamic properties of Ni1-xTixO alloys an ab initio calculation and Monte Carlo study

NASA Astrophysics Data System (ADS)

Klaa, K.; Labidi, S.; Masrour, R.; Jabar, A.; Labidi, M.; Amara, A.; Drici, A.; Hlil, E. K.; Ellouze, M.

2018-06-01

Structural, electronic, magnetic and thermodynamic main features for Ni1-xTixO ternary alloys in rock-salt structure with Ti content in the range ? were studied using the full potential Linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential was calculated by the generalized gradient approximation. The analysis of the electronic density of states curves allowed the computation of the magnetic moments which are considered to lie along (010) axes. The thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing ? as well as the phase diagram. In addition, the Monte Carlo simulations have been exploited to calculate the transition temperature and magnetic coercive field in the alloy.

Role of modified Becke-Johnson potential in computation of electronic and optical properties of mixed crystals CdxZn1-xSe

NASA Astrophysics Data System (ADS)

Talreja, Sonal; Ahuja, B. L.

2015-08-01

Electronic and optical properties of CdxZn1-xSe (x = 0, 0.25, 0.5, 0.75, 1) compounds are investigated using the first-principles full potential linearized augmented plane wave method. In particular, we have used modified version of the exchange potential of Becke and Johnson, so called mBJ potential. We have discussed the energy bands, density of states, and optical properties such as dielectric constants, refractive indices, reflection spectra, extinction coefficients of all the CdxZn1-xSe compounds. Our mBJ potential based data are found to be in excellent agreement with the available experimental data, which unambiguously validates the applicability of orbital independent exchange-correlation potential in mixed semiconductor crystals. The optical properties are discussed in terms of applicability of Cd-Zn-Se system in light-emitting diodes, UV detectors and filters, etc.

Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2

NASA Astrophysics Data System (ADS)

Ahmed, Nisar; Mukhtar, S.; Gao, Wei; Zafar Ilyas, Syed

2018-03-01

The structural, electronic, and optical properties of Zn3(VO4)2 are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation (GGA), GGA+U, and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential. The calculated band gap of 3.424 eV by TB-mBJ is found to be close to the experimental result (3.3 eV). The optical anisotropy is analyzed through optical constants, such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations. The absorption coefficient reveals high absorption (1.5× {10}6 {cm}}-1) of photons in the ultraviolet region.

Boron doped GaN and InN: Potential candidates for spintronics

NASA Astrophysics Data System (ADS)

Fan, S. W.; Huang, X. N.; Yao, K. L.

2017-02-01

The full potential linearized augmented plane wave method together with the Tran-Blaha modified Becke-Johnson potential is utilized to investigate the electronic structures and magnetism for boron doped GaN and InN. Calculations show the boron substituting nitrogen (BN defects) could induce the GaN and InN to be half-metallic ferromagnets. The magnetic moments mainly come from the BN defects, and each BN defect would produce the 2.00 μB total magnetic moment. The electronic structures indicate the carriers-mediated double exchange interaction plays a crucial role in forming the ferromagnetism. Positive chemical pair interactions imply the BN defects would form the homogeneous distribution in GaN and InN matrix. Moderate formation energies suggest that GaN and InN with BN defects could be fabricated experimentally.

First-Principles Study on the Structural and Magnetic Properties of Iron Hydride

NASA Astrophysics Data System (ADS)

Tsumuraya, Takao; Matsuura, Yasuyuki; Shishidou, Tatsuya; Oguchi, Tamio

2012-06-01

The magnetic and structural properties of iron hydride FeH with the double hexagonal close-packed (dhcp) and hexagonal close-packed (hcp) structures are investigated by first-principles density-functional theory calculations with a spin-polarized form of generalized gradient approximation. All the calculations are performed using all-electron full-potential linearized augmented plane wave method. Both dhcp and hcp FeH are ferromagnetic at ambient pressure. The ferromagnetic ordering of the dhcp structure collapses at a pressure of 48 GPa, while that of the hcp structure vanishes gradually from 48 GPa. The modification in the density of states (DOS) due to the applied pressure causes the collapse of the magnetization. The difference in magnetic moment reduction between dhcp and hcp FeH is attributed to their DOS around the Fermi level. The calculated magnetocrystalline anisotropy energies between in-plane and out-of-plane spin orientations are found to be 124 μeV/Fe for the dhcp structure, and 100 μeV/Fe for the hcp structure. The easy axis is in-plane direction for both structures.

Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na3VF6

NASA Astrophysics Data System (ADS)

Reshak, A. H.; Azam, Sikander

2014-05-01

The electronic structure, charge density and Fermi surface of Na3VF6 compound have been examined with the support of density functional theory (DFT). Using the full potential linear augmented plane wave method, we employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential to solve Kohn-Sham equations. The calculation show that Na3VF6 compound has metallic nature and the Fermi energy (EF) is assessed by overlapping of V-d state. The calculated density of states at the EF are about 18.655, 51.932 and 13.235 states/eV, and the bare linear low-temperature electronic specific heat coefficient (γ) is found to be 3.236 mJ/mol-K2, 9.008 mJ/mol-K2 and 2.295 mJ/mol-K2 for LDA, GGA and EVGGA, respectively. The Fermi surface is composed of two sheets. The chemical bonding of Na3VF6 compound is analyzed through the electronic charge density in the (1 1 0) crystallographic plane. The optical constants and thermal properties were also calculated and discussed.

Why I Love Pseudopotentials

NASA Astrophysics Data System (ADS)

Kleinman, Leonard

2001-03-01

The history of pseudopotentials from 1934 to the present time will be discussed. The speaker's personal involvement will be described but not to the neglect of the many others who have made huge contributions to the field. We end with the question, 'Is it possible that pseudopotential calculations could be more accurate than those made using the full potential augmented plane wave method?'.

Structural, electronic and magnetic properties of Pr-based filled skutterudites: A first principle study

NASA Astrophysics Data System (ADS)

Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-04-01

Ternary skutterudites materials exhibit good electronic properties due to the unpaired d- and f- electrons of the transition and rare-earth metals, respectively. In this communication, we have performed the structural optimization of Pr-based filled skutterudite (PrCo4P12) for the first time and obtained the electronic band structure, density of states and magnetic moments by using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Our obtained magnetic moment of PrCo4P12 is ˜ 1.8 µB in which main contribution is due to Pr atom. Behavior of this material is metallic and it is most stable in body centered cubic (BCC) structure.

Structural, Electronic and Elastic Properties of Half-Heusler Alloys CrNiZ (Z = Al, Si, Ge and As)

NASA Astrophysics Data System (ADS)

Zitouni, A.; Benstaali, W.; Abbad, A.; Lantri, T.; Bouadjemi, B.; Aziz, Z.

2018-06-01

In the present work, a self-consistent ab-initio calculation using the full- potential linearized augmented plane wave (FP-LAPW) method within the framework of the spin-polarized density functional theory (DFT) was used to study the structural, electronic, magnetic and elastic properties of the half Heusler alloys CrNiZ (Z = Al, Si, Ge and As) in three phases ( α, β and γ phases). The generalized gradient approximation (GGA) described by Perdew-Burke-Ernzerhof (PBE) was used. The results obtained for the spin-polarized band structure and the density of states show a halfmetallic behavior for the four compounds. The elastic constants ( C ij ) show that our compounds are ductile, stiff and anisotropic.

The electronic structure and optical properties of ABP 2O 7 ( A = Na, Li) double phosphates

NASA Astrophysics Data System (ADS)

Hizhnyi, Yu. A.; Oliynyk, A.; Gomenyuk, O.; Nedilko, S. G.; Nagornyi, P.; Bojko, R.; Bojko, V.

2008-01-01

Partial densities of states and reflection spectra of NaAlP 2O 7, KAlP 2O 7 and LiInP 2O 7 double phosphate crystals are calculated by the full-potential linear-augmented-plane-wave (FLAPW) method. Experimental reflection spectra of KAlP 2O 7, CsAlP 2O 7 and NaInP 2O 7 are measured in the 4-20 eV energy range. The values of band gaps, Eg, are found from a comparison of experiment and calculations to be 6.0 eV for NaAlP 2O 7 and KAlP 2O 7, and 4.6 eV for LiInP 2O 7.

Stress formulation in the all-electron full-potential linearized augmented plane wave method

NASA Astrophysics Data System (ADS)

Nagasako, Naoyuki; Oguchi, Tamio

2012-02-01

Stress formulation in the linearlized augmented plane wave (LAPW) method has been proposed in 2002 [1] as an extension of the force formulation in the LAPW method [2]. However, pressure calculations only for Al and Si were reported in Ref.[1] and even now stress calculations have not yet been fully established in the LAPW method. In order to make it possible to efficiently relax lattice shape and atomic positions simultaneously and to precisely evaluate the elastic constants in the LAPW method, we reformulate stress formula in the LAPW method with the Soler-Williams representation [3]. Validity of the formulation is tested by comparing the pressure obtained as the trace of stress tensor with that estimated from total energies for a wide variety of material systems. Results show that pressure is estimated within the accuracy of less than 0.1 GPa. Calculations of the shear elastic constant show that the shear components of the stress tensor are also precisely computed with the present formulation [4].[4pt] [1] T. Thonhauser et al., Solid State Commun. 124, 275 (2002).[0pt] [2] R. Yu et al., Phys. Rev. B 43, 6411 (1991).[0pt] [3] J. M. Soler and A. R. Williams, Phys. Rev. B 40, 1560 (1989).[0pt] [4] N. Nagasako and T. Oguchi, J. Phys. Soc. Jpn. 80, 024701 (2011).

First-principles study of structural, electronic, linear and nonlinear optical properties of Ga{2}PSb ternary chalcopyrite

NASA Astrophysics Data System (ADS)

Ouahrani, T.; Reshak, A. H.; de La Roza, A. Otero; Mebrouki, M.; Luaña, V.; Khenata, R.; Amrani, B.

2009-12-01

We report results from first-principles density functional calculations using the full-potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) and the Engel-Vosko-generalized gradient approximation (EV-GGA) were used for the exchange-correlation energy of the structural, electronic, linear and nonlinear optical properties of the chalcopyrite Ga2PSb compound. The valence band maximum (VBM) is located at the Γv point, and the conduction band minimum (CBM) is located at the Γc point, resulting in a direct band gap of about 0.365 eV for GGA and 0.83 eV for EV-GGA. In comparison with the experimental one (1.2 eV) we found that EV-GGA calculation gives energy gap in reasonable agreement with the experiment. The spin orbit coupling has marginal influence on the optical properties. The ground state quantities such as lattice parameters (a, c and u), bulk modules B and its pressure derivative B^primeare evaluated.

First principles predictions of electronic and elastic properties of BaPb2As2 in the ThCr2Si2-type structure

NASA Astrophysics Data System (ADS)

Bourourou, Y.; Amari, S.; Yahiaoui, I. E.; Bouhafs, B.

2018-01-01

A first-principles approach is used to predicts the electronic and elastic properties of BaPb2As2 superconductor compound, using full-potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) scheme within the local density approximation LDA. The calculated equilibrium structural parameter a agree well with the experiment while the c/a ratio is far away from the experimental result. The band structure, density of states, together with the charge density and chemical bonding are discussed. The calculated elastic constants for our compound indicate that it is mechanically stable at ambient pressure. Polycrystalline elastic moduli (Young's, Bulk, shear Modulus and the Poisson's ratio) were calculated according to the Voigte-Reusse-Hill (VRH) average.

Structural, elastic and electronic properties of transition metal carbides ZnC, NbC and their ternary alloys ZnxNb1-xC

NASA Astrophysics Data System (ADS)

Zidi, Y.; Méçabih, S.; Abbar, B.; Amari, S.

2018-02-01

We have investigated the structural, electronic and elastic properties of transition-metal carbides ZnxNb1-xC alloys in the range of 0 ≤ x ≤ 1 using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) and GGA + U (where U is the Hubbard correlation terms) approach is used to perform the calculations presented here. The lattice parameters, the bulk modulus, its pressure derivative and the elastic constants were determined. We have obtained Young's modulus, shear modulus, Poisson's ratio, anisotropy factor by the aid of the calculated elastic constants. We discuss the total and partial densities of states and charge densities.

Ab - initio study of rare earth magnesium alloy: TbMg

NASA Astrophysics Data System (ADS)

Kumari, Meena; Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-05-01

The structural, electronic and magnetic properties of TbMg were analyzed by using full-potential linearized augmented plane wave method. This intermetallic is stable in structure CsCl (B2 phase) with space group Pm-3m. In electronic properties, we show the electronic band structure and density of states plots. These plots show that this alloy have metallic character because there is no band gap between the valance band and conduction band at Fermi level. The structural properties, i.e. equilibrium lattice constant, bulk modulus and its pressure derivative, energy and volume show good agreement with available data. In this paper, we also present the total magnetic moment along with the magnetic moment on the atomic and interstitial sites of TbMg intermetallic in B2 phase.

Effects of hydrostatic pressure on the thermoelectric properties of the ɛ-polytype of InSe, GaSe, and InGaSe2 semiconductor compounds: an ab initio study

NASA Astrophysics Data System (ADS)

Elsayed, H.; Olguín, D.; Cantarero, A.

2017-12-01

This work presents an ab initio study of the effects of hydrostatic pressure on the Seebeck coefficients and thermoelectric power factors of the ɛ-polytype of InSe, GaSe, and InGaSe2 semiconductor compounds. Our study is performed using the semi-classical Boltzmann theory and the rigid band approach. The electronic band structures of these materials are calculated using the full-potential linearized augmented plane-wave method. The obtained thermoelectric properties are discussed in terms of the results of the electronic structure calculations. As we will show, our calculated Seebeck coefficient values indicate that these materials are good alternatives to other well-studied thermoelectric systems.

Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba)

NASA Astrophysics Data System (ADS)

Benahmed, A.; Bouhemadou, A.; Alqarni, B.; Guechi, N.; Al-Douri, Y.; Khenata, R.; Bin-Omran, S.

2018-05-01

First-principles calculations were performed to investigate the structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba) using two complementary approaches based on density functional theory. The pseudopotential plane-wave method was used to explore the structural and elastic properties whereas the full-potential linearised augmented plane wave approach was used to study the structural, electronic, optical and thermoelectric properties. The calculated structural parameters are in good consistency with the corresponding measured ones. The single-crystal and polycrystalline elastic constants and related properties were examined in details. The electronic properties, including energy band dispersions, density of states and charge-carrier effective masses, were computed using Tran-Blaha modified Becke-Johnson functional for the exchange-correlation potential. It is found that both studied compounds are direct band gap semiconductors. Frequency-dependence of the linear optical functions were predicted for a wide photon energy range up to 15 eV. Charge carrier concentration and temperature dependences of the basic parameters of the thermoelectric properties were explored using the semi-classical Boltzmann transport model. Our calculations unveil that the studied compounds are characterised by a high thermopower for both carriers, especially the p-type conduction is more favourable.

Atomic and electronic structure of oxygen vacancies and Nb-impurity in SrTiO3

NASA Astrophysics Data System (ADS)

Hamid, A. S.

2009-12-01

We present the results of a first-principle full-potential linearized augmented plane wave (FLAPW) method to study the effect of defects on the electronic structure of SrTiO3. In addition, the relaxation of nearest neighbor atoms around those defects were calculated self-consistently. The calculations were performed using the local (spin) density approximations (L(S)DA), for the exchange-correlation potential. SrTiO3 was found to experience an insulator-to-metal transition upon the formation of oxygen vacancies or the substitution of Nb at the Ti site. The formation of oxygen divacancy disclosed additional states below the conduction band edge. The crystalline lattice relaxation showed displacements of atoms in rather large defective region. The magnitudes of atomic movements, however, were not large, normally not exceeding 0.15 Å. Our results were compared to the available experimental observations.

Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fatima, Bushra, E-mail: bushrafatima25@gmail.com; Acharya, Nikita; Sanyal, Sankar P.

2016-05-06

The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a{sub 0}), bulk modulus (B), and its pressure derivative (B’) are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B{sub 2} phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustratemore » the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh’s rule, Cauchy’s pressure and Frantsevich rule elucidate the ductile nature of these compounds.« less

Theoretical band structure of the superconducting antiperovskite oxide Sr3-xSnO

NASA Astrophysics Data System (ADS)

Ikeda, Atsutoshi; Fukumoto, Toshiyuki; Oudah, Mohamed; Hausmann, Jan Niklas; Yonezawa, Shingo; Kobayashi, Shingo; Sato, Masatoshi; Tassel, Cédric; Takeiri, Fumitaka; Takatsu, Hiroshi; Kageyama, Hiroshi; Maeno, Yoshiteru

2018-05-01

In order to investigate the position of the strontium deficiency in superconductive Sr3-xSnO, we synthesized and measured X-ray-diffraction patterns of Sr3-xSnO (x ∼ 0.5). Because no clear peaks originating from superstructures were observed, strontium deficiency is most likely to be randomly distributed. We also performed first-principles band-structure calculations on Sr3-xSnO (x = 0, 0.5) using two methods: full-potential linearized-augmented plane-wave plus local orbitals method and the Korringa-Kohn-Rostoker Green function method combined with the coherent potential approximation. We revealed that the Fermi energy of Sr3-xSnO in case of x ∼ 0.5 is about 0.8 eV below the original Fermi energy of the stoichiometric Sr3SnO, where the mixing of the valence p and conduction d orbitals are considered to be small.

DFT-BASED AB INITIO STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE CsMF3 (M = Ca AND Sr)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, M.; Khenata, R.; Baki, N.; Haddou, A.; Abbar, B.; UǦUR, Ş.; Omran, S. Bin; Soyalp, F.

2012-12-01

Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3 (A = Cs; M = Ca and Sr) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ɛ(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.

Correlation of electronic structure and magnetic moment in Ga1-xMnxN : First-principles, mean field and high temperature series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.

2016-08-01

Self-consistent ab initio calculations based on density-functional theory and using both full potential linearized augmented plane wave and Korring-Kohn-Rostoker-coherent potential approximation methods, are performed to investigate both electronic and magnetic properties of the Ga1-xMnxN system. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters such as the magnetic phase diagram and the critical exponent. The increasing of the dilution x in this system has allowed to verify a series of HTSEs predictions on the possibility of ferromagnetism in dilute magnetic insulators and to demonstrate that the interaction changes from antiferromagnetic to ferromagnetic passing through the spins glace phase.

Ab-initio study of double perovskite Ba2YSbO6

NASA Astrophysics Data System (ADS)

Mondal, Golak; Jha, D.; Himanshu, A. K.; Lahiri, J.; Singh, B. K.; Kumar, Uday; Ray, Rajyavardhan

2018-04-01

The density functional theory with generalized gradient approximation has been used to investigate the electronic structure of double perovskite oxide Ba2YSbO6 (BYS) synthesized in polycrystalline form by solid state reaction. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Riedvelt analysis of the XRD pattern. The crystal structure is cubic, space group being Fm-3m (No. 225) with the lattice parameter, a = 8.424 Å. Optical band-gap of this system has been calculated using UV-Vis Spectroscopy and Kubelka-Munk (KM) function, having the value 4.56eV. A detailed study of the electronic properties has also been carried out using the Full-Potential Linear Augmented Plane Wave (FPLAPW) as implemented in WIEN2k. BYS is found to be a large band-gap insulator with potential technological applications, such as dielectric resonators and filters in microwave applications.

Theoretical calculation of electron-positron momentum density in YBa 2Cu 3O 7-δ

NASA Astrophysics Data System (ADS)

Massidda, S.

1990-07-01

We present calculations of the electron-positron momentum density for the high- Tc superconductor YBa 2Cu 3O 7-δ for δ=0 and for the insulating parent compound YBa 2Cu 3O 6, based on first-principle electronic structure calculations performed within the local density approximation (LDA) using the full potential linearized augmented plane wave (FLAPW) method. Our results indicate a small overlap of the positron wave function with the CuO 2 plane electrons and, as a consequence, relatively small signals due to the related Fermi surfaces. By contrast, the present calculations show, after the folding of Umklapp terms according to Lock, Crisp and West, clear Fermi surface breaks arising from the Cu-O chain bands. No general agreement with existing experiments allows a clear definition of Fermi surface structures in the latter. A comparison of the calculated momentum with the experimental two-dimensional angular correlation of annihilation radiation (2D-ACAR) recently measured in Geneva shows an overall agreement for the insulating compound, despite the spurious LDA metallic state, and possibly suggests the importance of O vacancies in experiments performed on non-stoichiometric YBa 2Cu 3O 7-δ samples.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

NASA Astrophysics Data System (ADS)

de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

2017-02-01

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

PubMed

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M

2017-02-14

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

Role of structural relaxations and chemical substitutions on piezoelectric fields and potential lineup in GaN/Al junctions

NASA Astrophysics Data System (ADS)

Picozzi, S.; Profeta, G.; Continenza, A.; Massidda, S.; Freeman, A. J.

2002-04-01

First-principles full-potential linearized augmented plane wave calculations are performed to clarify the role of the interface geometry on piezoelectric fields and potential lineups in [0001] wurtzite and [111]-zincblende GaN/Al junctions. The electric field (polarity and magnitude) is found to be strongly affected by atomic relaxations in the interface region. A procedure is used to evaluate the Schottky-barrier height in the presence of electric fields, showing that their effect is relatively small (a few tenths of an eV). These calculations assess the rectifying behavior of the GaN/Al contact, in agreement with experimental values for the barrier. We disentangle chemical and structural effects on the relevant properties (such as the potential discontinuity and the electric field) by studying unrelaxed ideal nitride/metal systems. Using simple electronegativity arguments, we outline the leading mechanisms that define the values of the electric field and Schottky barrier in these ideal systems. Finally, the transitivity rule is proved to be well satisfied.

GW study of topological insulators Bi2Se3, Bi2Te3, and Sb2Te3: Beyond the perturbative one-shot approach

NASA Astrophysics Data System (ADS)

Aguilera, Irene; Friedrich, Christoph; Bihlmayer, Gustav; Blügel, Stefan

2013-07-01

We present GW calculations of the topological insulators Bi2Se3, Bi2Te3, and Sb2Te3 within the all-electron full-potential linearized augmented-plane-wave formalism. Quasiparticle effects produce significant qualitative changes in the band structures of these materials when compared to density functional theory (DFT), especially at the Γ point, where band inversion takes place. There, the widely used perturbative one-shot GW approach can produce unphysical band dispersions, as the quasiparticle wave functions are forced to be identical to the noninteracting single-particle states. We show that a treatment beyond the perturbative approach, which incorporates the off-diagonal GW matrix elements and thus enables many-body hybridization to be effective in the quasiparticle wave functions, is crucial in these cases to describe the characteristics of the band inversion around the Γ point in an appropriate way. In addition, this beyond one-shot GW approach allows us to calculate the values of the Z2 topological invariants and compare them with those previously obtained within DFT.

Systematic investigation of structural, electronic, optical and thermal properties of ternary MoAlB; an ab initio approach

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-02-01

Structural, electronic, optical and thermal properties of molybdenum aluminum boride (MoAlB) have been analyzed systematically using the full potential linearized augmented plane wave method based on density functional theory at ambient condition as well as high pressure and high temperature. Density of states and band structure calculation reflect the metallic character of MoAlB. In addition to this, the electron charge density calculation reveals the strong covalent bonding, in between ‘B’ atoms as well as ‘Mo’ and ‘B’ atoms. Optical parameters exhibit anisotropic nature and MoAlB become transparent in ultraviolet region for the radiation of energy above 25 eV. The thermal properties were investigated by using the quasi-harmonic Debye model at high temperature and high pressure.

Structural, electronic and magnetic properties of metal thiophosphate InPS4

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Nayak, Vikas; Kumari, Meena; Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2017-05-01

The non-centrosymmetric crystal, InPS4, has been investigated by means of density functional theory (DFT). In this paper we have calculated the structural parameters, electronic band structures, density of states plot and magnetic properties using full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation has been solved employing the generalised gradient approximation due to Perdew-Burke-Ernzerhof. The calculations are performed both without spin as well as spin polarized. The results show that InPS4 is an indirect band gap semiconductor with (N-Г) energy gap of 2.32eV (without spin) and 1.86eV in spin up and down channels.The obtained lattice parameters and energy gap agree well with the experimental results. Our reported magnetic moment results show that the property of InPS4is nonmagnetic.

Half-metallicity in the ferrimagnet [MnII(enH)(H2O)][CrIII(CN)6]·H2O: Ab initio study

NASA Astrophysics Data System (ADS)

Li, N.; Yao, K. L.; Zhong, G. H.; Ching, W. Y.

2013-03-01

The density-functional theory (DFT) within the full potential linearized augmented plane wave (FPLAPW) method is applied to study the two-dimensional achiral soft ferrimagnet [MnII(enH)(H2O)][CrIII(CN)6]·H2O. The phase stability, electronic structure, magnetic and conducting properties are investigated. Our results reveal that the compound has a stable ferrimagnetic ground state in good agreement with the experiment. From the spin density distribution, the spin magnetic moment of the compound is mainly from Cr3+ and Mn2+ ions with small contributions from the oxygen, nitrogen and carbon ions. The calculated electronic band structure predicts the compound to be a half-metal with the spin magnetic moment of 1.000 μB per molecule.

A novel pressure variation study on electronic structure, mechanical stability and thermodynamic properties of potassium based fluoroperovskite

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

The effect of pressure variation on stability, structural parameters, elastic constants, mechanical, electronic and thermodynamic properties of cubic SrKF3 fluoroperovskite have been investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method combined with Quasi-harmonic Debye model in which the phonon effects are considered. The calculated lattice parameters show a prominent decrease in lattice constant and bonds length with the increase in pressure. The application of pressure from 0 to 25 GPa reveals a predominant characteristic associated with widening of bandgap with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is also observed at elevated pressure ranges. We have successfully computed variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities at pressure and temperature in the range of 0-25 GPa and 0-600 K.

Effect of Hydrostatic Pressure on the Structural, Electronic and Optical Properties of SnS2 with a Cubic Structure: The DFT Approach

NASA Astrophysics Data System (ADS)

Bakhshayeshi, A.; Taghavi Mendi, R.; Majidiyan Sarmazdeh, M.

2018-02-01

Recently, a cubic structure of polymorphic SnS2 has been synthesized experimentally, which is stable at room temperature. In this paper, we calculated some structural, electronic and optical properties of the cubic SnS2 structure based on the full potential-linearized augmented plane waves method. We also studied the effect of hydrostatic pressure on the physical properties of the cubic SnS2 structure. Structural results show that the compressibility of the cubic SnS2 phase is greater than its trigonal phase and the compressibility decreases with increasing pressure. Investigations of the electronic properties indicate that pressure changes the density of states and the energy band gap increases with increasing pressure. The variation of energy band gap versus pressure is almost linear. We concluded that cubic SnS2 is a semiconductor with an indirect energy band gap, like its trigonal phase. The optical calculations revealed that the dielectric constant decreases with increasing pressure, and the width of the forbidden energy interval increases for electromagnetic wave propagation. Moreover, plasmonic energy and refractive index are changed with increasing pressure.

Effects of strain and thickness on the electronic and optical behaviors of two-dimensional hexagonal gallium nitride

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2017-06-01

The full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory has been used to study effects of strain and thickness on the electronic and optical properties of two-dimensional GaN. The band gap of monolayer and bilayer GaN under compressive in-plane strain change from indirect to direct with bond length shortening. Also, the semiconductor to semimetal transition occurs for monolayer and bilayer GaN under in-plane tensile strain with bond length elongation. It is found that the tensile and compressive strains cause the red and blue shifts in the optical spectra, respectively, for both monolayer and bilayer GaN. Applying the perpendicular strain on the bilayer GaN by decreasing the inter layer distance leads to the shift of valence band maximum towards the Γ point in the band structure and shift of peak positions and variation of peak intensities in ε2(ω) spectrum. The results show that the n-layer GaN has an indirect band gap for n < 16. The results suggest that monolayer and multilayer GaN are good candidates for application in optoelectronics and flexible electronics.

Effects of external magnetic field and out-of-plane strain on magneto-optical Kerr spectra in CrI3 monolayer.

PubMed

Guo, Guanxing; Bi, Gang; Cai, Chunfeng; Wu, Huizhen

2018-07-18

Magnetic semiconductors based on two-dimensional (2D) crystals have attracted attention owing to their intrinsic ferromagnetism and have potential for spintronic devices. Here, full-potential linearized augmented plane wave plus local orbitals method is used to explore the structural, electronic, magnetic, and magneto-optical properties of CrI 3 monolayer. Our first-principles calculations show that CrI 3 monolayer is a ferromagnetic indirect semiconductor with spin-up and spin-down band gaps of 1.23 and 1.90 eV, respectively, and a magnetic moment of 2.93 [Formula: see text] per Cr atom. Based on the macroscopic linear response theory, we systematically study the influences of external magnetic field and out-of-plane strain on the magneto-optical Kerr effect spectra in CrI 3 monolayer. The Kerr rotation of CrI 3 monolayer at 1.96 eV photon energy is [Formula: see text], which is consistent with the recent experiments. We find that the Kerr rotation reaches its maximum when the external magnetic field is perpendicular to CrI 3 plane, while it is almost zero on turning the magnetic field in the plane. This result as well as the sizable magnetocrystalline anisotropy energy (MAE) of 0.79 meV verifies that CrI 3 monolayer has a strong magnetic anisotropy with an out-of-plane easy axis. Further, applying out-of-plane compressive and tensile strain upon CrI 3 monolayer, we observe a redshift of the Kerr rotation spectra with the increase of the strain and the peak values of the Kerr rotation increase correspondingly. The rich electronic and magnetic properties, especially the magneto-optical spectra, render CrI 3 monolayer a promising 2D magnetic material for applications from sensing to data storage.

Electronic band structure of LaCoO3/Y/Mn compounds

NASA Astrophysics Data System (ADS)

Rahnamaye Aliabad, H. A.; Hesam, V.; Ahmad, Iftikhar; Khan, Imad

2013-02-01

Spin polarization effects on electronic properties of pure LaCoO3 and doped compounds (La0.5Y0.5CoO3, LaCo0.5Mn0.5O3) in the rhombohedral phase have been studied. We have employed the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA+U) under density functional theory (DFT). The calculated band structures along with total as well as partial densities of states reveal that Y and Mn impurities have a significant effect on the structural and electronic properties of LaCoO3. It is found that Mn alters insulating behavior of this compound to the half metallic for spin up state. Obtained results show that the magnetic moment for the Co-3d state is near 3.12μB in LaCoO3 compound which increases and decreases with addition of Y and Mn dopants respectively.

Adsorption and Dissociation of Molecular Oxygen on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Oxygen molecule adsorption on (0001) surface of double hexagonal packed americium has been studied in detail within the framework of density functional theory using a full-potential all-electron linearized augmented plane wave plus local orbitals method. The most stable configuration corresponded to molecular dissociation with the oxygen atoms occupying neighboring three-fold hollow h3 sites. Chemisorption energies and adsorption geometries for the adsorbed species, and change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the oxygen molecule will be discussed. The effects of chemisorption on Am 5f electron localization-delocalization in the vicinity of the Fermi level and the reaction barrier calculation for the dissociation of oxygen molecule to the most stable h3 sites will be discussed.

A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorptions on the (0001) Surface of Double Hexagonal Close Packed Americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik; Atta-Fynn, Raymond; Ray, Asok

2008-03-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorptions on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals (FLAPW+lo) method. The three-fold hollow hcp site was found to be the most stable site for H adsorption, while the two-fold bridge adsorption site was found to be the most stable site for O adsorption. Chemisorption energies and adsorption geometries for different adsorption sites will be discussed. The change in work functions, magnetic moments, partial charges inside muffin-tins, difference charge density distributions and density of states for the bare Am slab and the Am slab after adsorption of the adatom will be discussed. The implications of chemisorption on Am 5f electron localization-delocalization will also be discussed.

Half-metallicity and tetragonal distortion in semi-Heusler alloy FeCrSe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, H. M., E-mail: smilehhm@163.com; Luo, S. J.; Yao, K. L.

2014-01-28

Full-potential linearized augmented plane wave methods are carried out to investigate the electronic structures and magnetic properties in semi-Heusler alloy FeCrSe. Results show that FeCrSe is half-metallic ferromagnet with the half-metallic gap 0.31 eV at equilibrium lattice constant. Calculated total magnetic moment of 2.00μ{sub B} per formula unit follows the Slater-Pauling rule quite well. Two kinds of structural changes are used to investigate the sensitivity of half-metallicity. It is found that the half-metallicity can be retained when lattice constant is changed by −4.56% to 3.52%, and the results of tetragonal distortion indicate the half-metallicity can be kept at the range ofmore » c/a ratio from 0.85 to 1.20. The Curie temperature, cohesive energy, and heat of formations of FeCrSe are also discussed.« less

Optical properties of rhodamine 6G-doped TiO2 sol-gel films

NASA Astrophysics Data System (ADS)

Tomás, S. A.; Stolik, S.; Palomino, R.; Lozada, R.; Persson, C.; Ahuja, R.; Pepe, I.; Ferreira da Silva, A.

2005-06-01

The optical properties of titania (TiO2) thin films prepared by the sol-gel process and doped with rhodamine 6G were studied by Photoacoustic Spectroscopy. Rhodamine 6G-doping was achieved by adding 0.01%, 0.02%, 0.05% y 0.1% mol rhodamine to a solution that contained titanium isopropoxide as precursor. Two absorption regions were distinguished in the absorption spectrum of a typical rhodamine 6G-doped TiO2 film. A shift of these bands occured as a function of rhodamine 6G-doping concentration. In addition, the optical absorption and band gap energy for rutile-phase TiO2 films were calculated employing the full-potential linearized augmented plane wave method. A comparison of these calculations with experimental data of TiO2 films prepared by sol-gel at room temperature was performed.

Charge transfer mechanism for the formation of metallic states at the KTaO3/SrTiO3 interface

NASA Astrophysics Data System (ADS)

Nazir, S.; Singh, N.; Schwingenschlögl, U.

2011-03-01

The electronic and optical properties of the KTaO3/SrTiO3 heterointerface are analyzed by the full-potential linearized augmented plane-wave approach of density functional theory. Optimization of the atomic positions points at subordinate changes in the crystal structure and chemical bonding near the interface, which is due to a minimal lattice mismatch. The creation of metallic interface states thus is not affected by structural relaxation but can be explained by charge transfer between transition metal and oxygen atoms. It is to be expected that a charge transfer is likewise important for related interfaces such as LaAlO3/SrTiO3. The KTaO3/SrTiO3 system is ideal for disentangling the complex behavior of metallic interface states, since almost no structural relaxation takes place.

Electronic and optical properties of Praseodymium trifluoride

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saini, Sapan Mohan, E-mail: smsaini.phy@nitrr.ac.in

2014-10-24

We report the role of f- states on electronic and optical properties of Praseodymium trifluoride (PrF{sub 3}) compound. Full potential linearized augmented plane wave (FPLAPW) method with the inclusion of spin orbit coupling has been used. We employed the local spin density approximation (LSDA) and Coulomb-corrected local spin density approximation (LSDA+U). LSDA+U is known for treating the highly correlated 4f electrons properly. Our theoretical investigation shows that LSDA+U approximation reproduce the correct insulating ground state of PrF{sub 3}. On the other hand there is no significant difference of reflectivity calculated by LSDA and LSDA+U. We find that the reflectivity formore » PrF{sub 3} compound stays low till around 7 eV which is consistent with their large energy gaps. Our calculated reflectivity compares well with the experimental data. The results are analyzed in the light of transitions involved.« less

Relaxation of Actinide Surfaces: An All Electron Study

NASA Astrophysics Data System (ADS)

Atta-Fynn, Raymond; Dholabhai, Pratik; Ray, Asok

2006-10-01

Fully relativistic full potential density functional calculations with a linearized augmented plane wave plus local orbitals basis (LAPW + lo) have been performed to investigate the relaxations of heavy actinide surfaces, namely the (111) surface of fcc δ-Pu and the (0001) surface of dhcp Am using WIEN2k. This code uses the LAPW + lo method with the unit cell divided into non-overlapping atom-centered spheres and an interstitial region. The APW+lo basis is used to describe all s, p, d, and f states and LAPW basis to describe all higher angular momentum states. Each surface was modeled by a three-layer periodic slab separated by 60 Bohr vacuum with four atoms per surface unit cell. In general, we have found a contraction of the interlayer separations for both Pu and Am. We will report, in detail, the electronic and geometric structures of the relaxed surfaces and comparisons with the respective non-relaxed surfaces.

Magneto-optical spectroscopy of Co{sub 2}FeSi Heusler compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Veis, M., E-mail: veis@karlov.mff.cuni.cz; Beran, L.; Antos, R.

2014-05-07

Magneto-optical and electronic properties of the Co{sub 2}FeSi Heusler compound were studied by polar Kerr magneto-optical spectroscopy and ab-initio calculations. The thin-film samples were grown by dc/rf magnetron co-sputtering on MgO(100) substrates. A Cr seed layer was deposited prior to the Co{sub 2}FeSi layer to achieve its epitaxial growth. The magneto-optical spectroscopy was carried out using generalized magneto-optical ellipsometry with rotating analyzer in the photon energy range from 1.4 to 5.5 eV with an applied magnetic field of up to 1.2 T. The polar Kerr spectra showed a smooth spectral behavior up to 5.5 eV indicating nearly free charge carriers. Experimental data weremore » compared with ab-initio calculations based on density functional theory employing the full-potential linearized augmented plane wave method.« less

Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

NASA Astrophysics Data System (ADS)

Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag

2018-03-01

Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

Electric-field-induced modification in Dzyaloshinskii-Moriya interaction of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Ono, Teruo; Weinert, Michael

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Dzyaloshinskii-Moriya interaction (DMI) for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. With inclusion of the spin-orbit coupling (SOC) by the second variational method for commensurate spin-spiral structures, the DMI constants were estimated from an asymmetric contribution in the total energy with respect to the spin-spiral wavevector. The results predicted that the DMI is modified by the E-field, but the change is found to be small compared to that in the exchange interaction (a symmetric contribution in the total energy) by a factor of ten.

Electric-field-induced modification in Curie temperature of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Oba, Mikito; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

2015-03-01

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Curie temperature for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. An applied E-field modifies the magnon (spin-spiral formation) energies by a few meV, which leads to a modification of the exchange pair interaction parameters within the classical Heisenberg model. With inclusion of the spin-orbit coupling (SOC), the magnetocrystalline anisotropy and the Dzyaloshinskii-Morita interaction are obtained by the second variation SOC method. An E-field-induced modification of the Curie temperature is demonstrated by Monte Carlo simulations, in which a change in the exchange interaction is found to play a key role.

The ab initio Calculation of Electric Field Gradient at the Site of P Impurity in α-Al3O2

NASA Astrophysics Data System (ADS)

Zhang, Qiao-Li; Yuan, Da-Qing; Zhang, Huan-Qiao; Fan, Ping; Zuo, Yi; Zheng, Yong-Nan; Masuta, K.; Fukuda, M.; Mihara, M.; Minamisono, T.; Kitagawa, A.; Zhu, Sheng-Yun

2012-09-01

An ab initio calculation of the electric-field gradient (EFG) at the site of a phosphorous impurity substituting an Al atom in α-Al2O3 is carried out using the WIEN2k code with the full-potential linearized augmented plane wave plus local orbital method (LAPW+lo) in the frame of density functional theory. The atomic lattice relaxations caused by the implanted impurities were calculated for two different charged states to well describe the electronic structure of the doped system. The EFG at the site of the phosphorous impurity in the charged supercell calculated with the exchange-correlation potential of the Wu-Cohen generalized gradient approximation (WC-GGA) is 0.573 × 1021 V/m2. Then, the nuclear quadrupole moment of the I = 3 state in 28P is deduced to be 137 mb from the quadrupole interaction frequency of 190 kHz measured recently by the β-NQR method.

All-electron GW quasiparticle band structures of group 14 nitride compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chu, Iek-Heng; Cheng, Hai-Ping, E-mail: cheng@qtp.ufl.edu; Kozhevnikov, Anton

We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γmore » point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.« less

Kubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets

NASA Astrophysics Data System (ADS)

Calderín, L.; Karasiev, V. V.; Trickey, S. B.

2017-12-01

As the foundation for a new computational implementation, we survey the calculation of the complex electrical conductivity tensor based on the Kubo-Greenwood (KG) formalism (Kubo, 1957; Greenwood, 1958), with emphasis on derivations and technical aspects pertinent to use of projector augmented wave datasets with plane wave basis sets (Blöchl, 1994). New analytical results and a full implementation of the KG approach in an open-source Fortran 90 post-processing code for use with Quantum Espresso (Giannozzi et al., 2009) are presented. Named KGEC ([K]ubo [G]reenwood [E]lectronic [C]onductivity), the code calculates the full complex conductivity tensor (not just the average trace). It supports use of either the original KG formula or the popular one approximated in terms of a Dirac delta function. It provides both Gaussian and Lorentzian representations of the Dirac delta function (though the Lorentzian is preferable on basic grounds). KGEC provides decomposition of the conductivity into intra- and inter-band contributions as well as degenerate state contributions. It calculates the dc conductivity tensor directly. It is MPI parallelized over k-points, bands, and plane waves, with an option to recover the plane wave processes for their use in band parallelization as well. It is designed to provide rapid convergence with respect to k-point density. Examples of its use are given.

Electronic structures of of PuX (X=S, Se, Te)

NASA Astrophysics Data System (ADS)

Maehira, Takahiro; Sakai, Eijiro; Tatetsu, Yasutomi

2013-08-01

We have calculated the energy band structures and the Fermi surfaces of PuS, PuSe, and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in the local density approximation. In general, the energy bands near the Fermi level are mainly caused by the hybridization between the Pu 5 f and the monochalcogenide p electrons. The obtained main Fermi surfaces consisted of two hole sheets and one electron sheet, which were constructed from the band having both the Pu 5 f state and the monochalcogenide p state.

Ab initio study of the Coulomb interaction in NbxCo clusters: Strong on-site versus weak nonlocal screening

NASA Astrophysics Data System (ADS)

Peters, L.; Şaşıoǧlu, E.; Mertig, I.; Katsnelson, M. I.

2018-01-01

By means of ab initio calculations in conjunction with the random-phase approximation (RPA) within the full-potential linearized augmented plane wave method, we study the screening of the Coulomb interaction in NbxCo (1 ≤x ≤9 ) clusters. In addition, these results are compared with pure bcc Nb bulk. We find that for all clusters the on-site Coulomb interaction in RPA is strongly screened, whereas the intersite nonlocal Coulomb interaction is weakly screened and for some clusters it is unscreened or even antiscreened. This is in strong contrast with pure Nb bulk, where the intersite Coulomb interaction is almost completely screened. Furthermore, constrained RPA calculations reveal that the contribution of the Co 3 d → 3 d channel to the total screening of the Co 3 d electrons is small. Moreover, we find that both the on-site and intersite Coulomb interaction parameters decrease in a reasonable approximation linearly with the cluster size and for clusters having more than 20 Nb atoms a transition from 0D to 3D screening is expected to take place.

Structural and thermoelectric properties of zintl-phase CaLiPn (Pn=As, Sb, Bi)

NASA Astrophysics Data System (ADS)

Chandran, Anoop K.; Gudelli, Vijay Kumar; Sreeparvathy, P. C.; Kanchana, V.

2016-11-01

First-principles calculations were carried out to study the structural, mechanical, dynamical and transport properties of zintl phase materials CaLiPn (Pn=As, Sb and Bi). We have used two different approaches to solve the system based on density functional theory. The plane wave pseudopotential approach has been used to study the structural and dynamical properties whereas, full potential linear augment plane wave method is used to examine the electronic structure, mechanical and thermoelectric properties. The calculated ground-state properties agree quite well with experimental values. The computed electronic structure shows the investigated compounds to be direct band gap semiconductors. Further, we have calculated the thermoelectric properties of all the investigated compounds for both the carriers at various temperatures. We found a high thermopower for both the carriers, especially n-type doping to be more favourable, which enabled us to predict that CaLiPn might have promising applications as a good thermoelectric material. Further, the phonon dispersion curves of the investigated compounds showed flat phonon modes and we also find lower optical and acoustic modes to cut each other at the lower frequency range, which further indicate the investigated compounds to possess reasonably low thermal conductivity. We have also analysed the low value of the thermal conductivity through the empirical relations and discussions are presented here.

X-ray diffraction, crystal structure, and spectral features of the optical susceptibilities of single crystals of the ternary borate oxide lead bismuth tetraoxide, PbBiBO4.

PubMed

Reshak, Ali Hussain; Kityk, I V; Auluck, S; Chen, Xuean

2009-05-14

The all-electron full-potential linearized augmented plane-wave method has been used for an ab initio theoretical study of the band structure, the spectral features of the optical susceptibilities, the density of states, and the electron charge density for PbBiBO4. Our calculations show that the valence-band maximum (VBM) and conduction-band minimum (CBM) are located at the center of the Brillouin zone, resulting in a direct energy gap of about 3.2 eV. We have synthesized the PbBiBO4 crystal by employing a conventional solid-state reaction method. The theoretical calculations in this work are based on the structure built from our measured atomic parameters. We should emphasize that the observed experimental X-ray diffraction (XRD) pattern is in good agreement with the theoretical one, confirming that our structural model is valid. Our calculated bond lengths show excellent agreement with the experimental data. This agreement is attributed to our use of full-potential calculations. The spectral features of the optical susceptibilities show a small positive uniaxial anisotropy.

Electronic structures of Plutonium compounds with the NaCl-type monochalcogenides structure

NASA Astrophysics Data System (ADS)

Maehira, Takahiro; Tatetsu, Yasutomi

2012-12-01

We calculate the energy band structure and the Fermi surface of PuS, PuSe and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in a local density approximation. It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between Pu 5/ and monochalcogenide p electrons. The obtained main Fermi surfaces are composed of two hole sheets and one electron sheet, all of which are constructed from the band having the Pu 5/ state and the monochalcogenide p state.

First-principles study of the structural, electronic and thermal properties of CaLiF3

NASA Astrophysics Data System (ADS)

Chouit, N.; Amara Korba, S.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.

2013-09-01

Density functional theory calculations have been performed to study the structural, electronic and optical properties of CaLiF3 cubic fluoroperovskite. Our calculations were carried out by means of the full-potential linearized augmented plane-wave method. The exchange-correlation potential is treated by the local density approximation and the generalized gradient approximation (GGA) (Perdew, Burke and Ernzerhof). Moreover, the alternative form of GGA proposed by Engel and Vosko is also used for band structure calculations. The calculated total energy versus volume allows us to obtain structural properties such as the lattice constant (a0), bulk modulus (B0) and pressure derivative of the bulk modulus (B'0 ). Band structure, density of states and band gap pressure coefficients are also given. Our calculations show that CaLiF3 has an indirect band gap (R-Γ). Following the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature and pressure effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacities are calculated.

Electron-phonon coupling and superconductivity in MgB2 under hydrostatic pressure.

NASA Astrophysics Data System (ADS)

Quijano, Ramiro; Aguayo, Aaron

2005-03-01

We have studied the dynamics and coupling of the E2g phonon mode with the σ-band in MgB2 under pressure using the Frozen Phonon Approximation. The results were obtained by means of first-principles total-energy calculations using the full potential Linearized Augmented Plane Wave (LAPW) method and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We present results for the evolution of the anharmonicity and phonon frequency of the E2g mode, the electron-phonon coupling constant, and Tc as a function of hydrostatic pressure in the range 0-40 GPa. We find that the phonon frequency increases monotonically with pressure, but the the anharmonicity, the electron-phonon coupling and Tc decreases with pressure. We have obtained a very good agreement between the calculated Tc(P) and the experimental data available in the literature, in particular with the experimental data corresponding to monocystalline samples. This work was supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

First-Principles Study of the Electronic Structure and Bonding Properties of X8C46 and X8B6C40 (X: Li, Na, Mg, Ca) Carbon Clathrates

NASA Astrophysics Data System (ADS)

KoleŻyński, Andrzej; Szczypka, Wojciech

2016-03-01

Results from theoretical analysis of the crystal structure, electronic structure, and bonding properties of C46 and B6C40 carbon clathrates doped with selected alkali and alkaline earth metals cations (Li, Na, Mg, Ca) are presented. The ab initio calculations were performed by means of the WIEN2k package (full potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT)) with PBESol and modified Becke-Johnson exchange-correlation potentials used in geometry optimization and electronic structure calculations, respectively. The bonding properties were analyzed by applying Bader's quantum theory of atoms in molecules formalism to the topological properties of total electron density obtained from ab initio calculations. Analysis of the results obtained (i.a. equilibrium geometry, equation of state, cohesive energy, band structure, density of states—both total and projected on to particular atoms, and topological properties of bond critical points and net charges of topological atoms) is presented in detail.

Effect of doping on electronic properties of HgSe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com

2016-05-23

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% ofmore » electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.« less

Electronic and optical properties of graphene-like InAs: An ab initio study

NASA Astrophysics Data System (ADS)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shankar, A., E-mail: amitshan2009@gmail.com; Rai, D.P.; Chettri, Sandeep

2016-08-15

We have investigated the electronic structure, elastic and thermoelectric properties of the filled skutterudite CeRu{sub 4}Sb{sub 12} using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) approach is used to perform the calculations presented here. The electronic structure calculation suggests an indirect band gap semiconducting nature of the material with energy band gap of 0.08 eV. The analysis of the elastic constants at relaxed positions reveals the ductile nature of the sample material with covalent contribution in the inter-atomic bonding. The narrow band gap semiconductingmore » nature with high value of Seebeck coefficient suggests the possibility of the thermoelectric application of the material. The analysis of the thermal transport properties confirms the result obtained from the energy band structure of the material with high thermopower and dimensionless figure of merit 0.19 at room temperature.« less

Thermoelectric properties of doped BaHfO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dixit, Chandra Kr., E-mail: ckparadise@gmail.com, E-mail: sharmarameshfgiet@gmail.com; Bhamu, K. C.; Sharma, Ramesh, E-mail: ckparadise@gmail.com, E-mail: sharmarameshfgiet@gmail.com

2016-05-06

We have studied the structural stability, electronic structure, optical properties and thermoelectric properties of doped BaHfO{sub 3} by full potential linearized augmented plane wave (FP-LAPW) method. The electronic structure of BaHfO{sub 3} doped with Sr shows enhances the indirect band gaps of 3.53 eV, 3.58 eV. The charge density plots show strong ionic bonding in Ba-Hf, and ionic and covalent bonding between Hf and O. Calculations of the optical spectra, viz., the dielectric function, refractive index and extinction coefficient are performed for the energy range are calculated and analyzed. Thermoelectric properties of semi conducting are also reported first time. Themore » doped BaHfO{sub 3} is approximately wide band gap semiconductor with the large p-type Seebeck coefficient. The power factor of BaHfO{sub 3} is increased with Sr doping, decreases because of low electrical resistivity and thermal conductivity.« less

Electronic structure and optical properties of iron based chalcogenide FeX2 (X = S, Se, Te) for photovoltaic applications: a first principle study

NASA Astrophysics Data System (ADS)

Ghosh, Anima; Thangavel, R.

2017-11-01

In present work, the electronic structure and optical properties of the FeX2 (X = S, Se, Te) compounds have been evaluated by the density functional theory based on the scalar-relativistic full potential linear augmented plane wave method via Wien2K. From the total energy calculations, it has been found that all the compounds have direct band nature, which determined by iron 3 d states at valance band edge and anion p dominated at conduction band at Γ-point and the fundamental band gap between the valence band and conduction band are estimated 1.40, 1.02 and 0.88 eV respectively with scissor correction for FeS2, FeSe2 and FeTe2 which are close to the experimental values. The optical properties such as dielectric tensor components and the absorption coefficient of these materials are determined in order to investigate their usefulness in photovoltaic applications.

Electronic structure and defect properties of selenophosphate Pb2P2Se6 for γ-ray detection

NASA Astrophysics Data System (ADS)

Kontsevoi, Oleg Y.; Im, Jino; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Freeman, Arthur J.

Heavy metal chalco-phosphate Pb2P2Se6 has shown a significant promise as an X-ray and γ-ray detector material. To assess the fundamental physical properties important for its performance as detector, theoretical calculations were performed for the electronic structure, band gaps, electron and hole effective masses, and static dielectric constants. The calculations were based on first-principles density functional theory (DFT) and employ the highly precise full potential linearized augmented plane wave method and the projector augmented wave method and include nonlocal exchange-correlation functionals to overcome the band gap underestimation in DFT calculations. The calculations show that Pb2P2Se6 is an indirect band gap material with the calculated band gap of 2.0 eV, has small effective masses, which could result in a good carrier mobility-lifetime product μτ , and a very high static dielectric constant, which could lead to high mobility of carriers by screening of charged scattering centers. We further investigated a large set of native defects in Pb2P2Se6 to determine the optimal growth conditions for application as γ-ray detectors. The results suggest that the prevalent intrinsic defects are selenium vacancies, followed by lead vacancies, then phosphorus vacancies and antisite defects. The effect of various chemical environments on defect properties was examined and the optimal conditions for material synthesis were suggested. Supported by DHS (Grant No. 2014-DN-077-ARI086-01).

Ab-initio study of thermodynamic stability, thermoelectric and optical properties of perovskites ATiO3 (A=Pb, Sn)

NASA Astrophysics Data System (ADS)

Noor, N. A.; Mahmood, Q.; Rashid, Muhammad; Ul Haq, Bakhtiar; Laref, A.; Ahmad, S. A.

2018-07-01

The physical behavior of perovskites ATiO3 (A=Pb, Sn) has been explored by using density functional theory based full-potential linearized-augmented-plane-wave plus local-orbital (FP-LAPW+lo) method. The lattice parameters calculated from the optimized structures by using Murnaghan equation of state and Chapin's method have been found in good agreement with the available literature that ensures the reliability of the adopted methodology. Moreover, the optoelectronic and thermoelectric properties have been elaborated by using modified Becke-Johnson exchange potential. The optical behavior has been explored in terms the dielectric constants, refractive indices, absorption spectra and optical loss factors. The absorption spectra of these materials reveal a large absorption in the visible and low ultraviolet part of incident light. The thermoelectric properties of ATiO3 are explained in terms of electrical conductivities, thermal conductivities, power factors, and the specific heat capacities. The ATiO3family of pervoskites has been found to exhibit the bandgaps falling in the visible region of solar spectrum and show high values of thermal efficiency that make them potential multifunctional candidates for optoelectronic and energy harvesting applications.

Electronic, Optical and Thermoelectric Properties of 2H-CuAlO2: A First Principles Study

NASA Astrophysics Data System (ADS)

Bhamu, K. C.; Khenata, R.; Khan, Saleem Ayaz; Singh, Mangej; Priolkar, K. R.

2016-01-01

The electronic and optical properties of 2H-CuAlO2, including energy bands, density of states (DOS), optical dielectric behaviour, refractive index, absorption coefficient and optical conductivity, have been investigated within the framework of a full-potential linearized augmented plane wave scheme using different potentials. The direct and indirect band gaps for CuAlO2, computed using the Becke-Johnson potential, are estimated at 3.53 eV and 2.48 eV, respectively, which are in better agreement with the experimentally reported band gaps than those previously computed. The origin of energy bands is elucidated in terms of DOS, while the behaviour of the imaginary part of the dielectric constant is explained in terms of electronic transitions from valence bands to conduction bands. The computed value of the refractive index is 2.25 (1.94) for light perpendicular (parallel) to the c axis, in concordance with the available values. The overall shape of the spectral distribution for absorption coefficient and optical conductivity is also in accord with the reported data. The investigated thermoelectric properties indicate that CuAlO2 is a p-type semiconductor showing high effectiveness at low temperatures.

Electronic structure of Pt-substituted clathrate silicides Ba{sub 8}Pt{sub x}Si{sub 46–x}(x = 4–6)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borshch, N. A., E-mail: n.a.borshch@ya.ru

The results of calculation of the electronic structure of Si-based Pt-substituted clathrates are reported. Calculation is carried out by the linearized-augmented-plane-wave method. The effect of the number of substitutions and their crystallographic position in the unit cell on the electron-energy spectrum and the electronic properties of Pt-substituted clathrates is analyzed.

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

Moss-Burstein shift in La-doped BaSnO3; A novel electron transport layer material for hybrid halide perovskite solar cells

NASA Astrophysics Data System (ADS)

Taya, Ankur; Rani, Priti; Kashyap, Manish K.

2018-04-01

Highly efficient hybrid (organic-inorganic) halide perovskite solar cells (PSCs) employ TiO2 as electron transport layer (ETL) but it impedes the device stability under solar illumination. Therefore, there is an imperative need to study the materials that can be the ideal replacement for TiO2 as ETL. With its growth at mild conditions recently by Shin et al. [Science, 356, 167 (2017)], La-doped BaSnO3 (LBSO) emerges out as an efficient candidate for ETL in PSCs. In this direction, we represent first-principles electronic properties and optical response of pristine and La-doped BaSnO3 using full potential linear augmented plane wave (FPLAPW) method within time efficient orbital independent modified Becke Johnson (mBJ) approach. Post La-doping, Moss-Burtsein shift is observed in BaSnO3 that establishes it as an excellent n-type transparent conducting oxide. The optical absorption spectra of LBSO has been analyzed to prove almost full transmittivity for energy ≤ 4eV which affirms LBSO as an ideal material for ETL in various PSCs.

First-Principles Study on the Structural, Electronic, Magnetic and Thermodynamic Properties of Full Heusler Alloys Co2VZ (Z = Al, Ga)

NASA Astrophysics Data System (ADS)

Bentouaf, Ali; Hassan, Fouad H.; Reshak, Ali H.; Aïssa, Brahim

2017-01-01

We report on the investigation of the structural and physical properties of the Co2VZ (Z = Al, Ga) Heusler alloys, with L21 structure, through first-principles calculations involving the full potential linearized augmented plane-wave method within density functional theory. These physical properties mainly revolve around the electronic, magnetic and thermodynamic properties. By using the Perdew-Burke-Ernzerhof generalized gradient approximation, the calculated lattice constants and spin magnetic moments were found to be in good agreement with the experimental data. Furthermore, the thermal effects using the quasi-harmonic Debye model have been investigated in depth while taking into account the lattice vibrations, the temperature and the pressure effects on the structural parameters. The heat capacities, the thermal expansion coefficient and the Debye temperatures have also been determined from the non-equilibrium Gibbs functions. An application of the atom in molecule theory is presented and discussed in order to analyze the bonding nature of the Heusler alloys. The focus is on the mixing of the metallic and covalent behavior of Co2VZ (Z = Al, Ga) Heusler alloys.

First principles study of structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 in cubic phase

NASA Astrophysics Data System (ADS)

Hoat, D. M.; Silva, J. F. Rivas; Blas, A. Méndez

2018-07-01

In this work, we present the first principles calculations for structural, electronic and optical properties of perovskites CaZrO3 and CaHfO3 using the full-potential linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT) as implemented in WIEN2k package. The exchange-correlation potential is treated with local density approximation (LDA) and generalized gradient approximation (GGA-PBE and PBESol). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (mBJ) also is employed for electronic and optical calculations due to that it gives very accurate band gap of solids. Our obtained structural parameters are in good agreement with experimental datas and other theoretical results. The energy band gap obtained with mBJ is 4.56 eV for CaZrO3 and 5.27 eV for CaHfO3. The hybridization of states of O atom with those of Zr and Hf atoms in CaZrO3 and CaHfO3, respectively, is observed. The spin-orbit coupling effect on electronic properties of considered compounds also is investigated. Finally, the linear optical properties of CaZrO3 and CaHfO3 are derived from their complex dielectric function calculated with mBJ potential for wide energy range up to 45 eV, and all of them analyzed in details.

Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations

NASA Astrophysics Data System (ADS)

Kumar, Kishor; Bhatt, Samir; Jani, A. R.; Ahuja, B. L.

2015-12-01

We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree-Fock (HF), density functional theory (DFT) with revised functional of Perdew-Becke-Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke-Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr-4d, S-3p and Se-4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics.

Quantifying Dynamic Deformity After Dual Plane Breast Augmentation.

PubMed

Cheffe, Marcelo Recondo; Valentini, Jorge Diego; Collares, Marcus Vinicius Martins; Piccinini, Pedro Salomão; da Silva, Jefferson Luis Braga

2018-06-01

Dynamic breast deformity (DBD) is characterized by visible distortion and deformity of the breast due to contraction of the pectoralis major muscle after submuscular breast augmentation; fortunately, in most cases, this is not a clinically significant complaint from patients. The purpose of this study is to present a simple method for objectively measuring DBD in patients submitted to dual plane breast augmentation (DPBA). We studied 32 women, between 18 and 50 years old, who underwent primary DPBA with at least 1 year of follow-up. Anthropometric landmarks of the breast were marked, creating linear segments. Standardized photographs were obtained both during no pectoralis contraction (NPC) and during maximum pectoralis muscle contraction (MPC); measurements of the linear segments were taken through ImageJ imaging software, and both groups were compared. We found statistically significant differences in all analyzed segments when comparing measurements of the breasts during NPC and MPC (p < 0.001). Our study proposes a novel, standardized method for measuring DBD after DPBA. This technique is reproducible, allowing for objective quantification of the deformity in any patient, which can be valuable for both patients and surgeons, as it allows for a more thorough discussion on DBD, both pre- and postoperatively, and may help both patients and surgeons to make more informed decisions regarding potential animation deformities after breast augmentation. This journal requires that authors assign a level of evidence to each article. For a full description of these Evidence-Based Medicine ratings, please refer to the Table of Contents or the online Instructions to Authors www.springer.com/00266 .

Electronic structure and defect properties of hybrid chalcohalides Hg3Q2I2 (Q =S, Se and Te) for radiation detection

NASA Astrophysics Data System (ADS)

Kontsevoi, Oleg Y.; He, Yihui; Wessels, Bruce W.; Kanatzidis, Mercouri G.

Heavy metal chalcohalides Hg3Q2I2 (Q =S, Se and Te) have shown significant promise as X-ray and γ-ray detector materials. To assess the fundamental physical properties important for their performance as detectors, theoretical calculations were performed for the electronic structure, band gaps, electron and hole effective masses, and native defect properties. The calculations were based on first-principles density functional theory (DFT) and employ the highly precise full potential linearized augmented plane wave method and the projector augmented wave method and include nonlocal exchange-correlation functionals to overcome the band gap underestimation in DFT calculations. The calculations show that Hg3Q2I2 have either indirect (Q =S, Se) or direct (Q =Te) band gaps within 1.9-2.25 range which is optimal for a detector material, and very small electron effective masses (0.19 m0 for Hg3Se2I2) which could result in a good carrier mobility-lifetime product μτ . We further investigated a large set of native defects in the most promising candidate material, Hg3Se2I2, to determine the optimal growth conditions for application as γ-ray detectors. The results suggest that the prevalent intrinsic defects are iodine vacancies, mercury vacancies, and selenium vacancies followed by antisite defects. The effect of various chemical environments on defect properties was examined and the optimal conditions for material synthesis were suggested. Supported by DHS (Grant No. 2014-DN-077-ARI086-01).

Structural, electronic, elastic, thermoelectric and thermodynamic properties of the NbMSb half heusler (M=Fe, Ru, Os) compounds with first principle calculations

NASA Astrophysics Data System (ADS)

Abid, O. Miloud; Menouer, S.; Yakoubi, A.; Khachai, H.; Omran, S. Bin; Murtaza, G.; Prakash, Deo; Khenata, R.; Verma, K. D.

2016-05-01

The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb (M = Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized augmented plane wave (FP-LAPW) plus local orbital (lo) method, based on the density functional theory (DFT) was employed for the present study. The equilibrium lattice parameter results are in good compliance with the available experimental measurements. The electronic band structure and Boltzmann transport calculations indicated a narrow indirect energy band gap for the compound having electronic structure favorable for thermoelectric performance as well as with substantial thermopowers at temperature ranges from 300 K to 800 K. Furthermore, good potential for thermoelectric performance (thermopower S ≥ 500 μeV) was found at higher temperature. In addition, the analysis of the charge density, partial and total densities of states (DOS) of three compounds demonstrate their semiconducting, ionic and covalent characters. Conversely, the calculated values of the Poisson's ratio and the B/G ratio indicate their ductile makeup. The thermal properties of the compounds were calculated by quasi-harmonic Debye model as implemented in the GIBBS code.

Electronic and magnetic properties of double perovskite Sr2CoUO6: Heisenberg model

NASA Astrophysics Data System (ADS)

Nid-bahami, A.; Ahmed, S. Sidi; Ait-Tamerd, M.; Zaari, H.; El Kenz, A.; Benyoussef, A.

2018-01-01

This work will be focused on the electronic and magnetic properties of Sr2CoUO6 (SCUO) using ab-initio calculations and Monte Carlo Simulation (MCS). Firstly, we calculate the exchange coupling and the crystal field, then, the electronic and magnetic properties will be studied, using the full-potential linearized augmented plane wave (FP-LAPW) method, as implemented in the Wien2k code. This method employing the generalized gradient approximation (GGA) for exchange-correlation term. The half-metallic ferromagnetic nature implies a potential application of this new compound in spintronics devices. Also, we have presented the results of the band structures and densities of states for the two up and down spin polarizations. The exchange coupling and the crystal field calculated are J = 0 . 567 meV and δ = 0 . 559meV, and total spin magnetic moments is 2.96 μB closed to experimental values 3 μB. Secondly, we have presented the results for the magnetization and the susceptibility as a function of temperature. Finally, we obtain the critical temperature T = 9 . 20 K by MCS in good agreement with the experimental value.

Impact of anion replacement on the optoelectronic and thermoelectric properties of CaMg2X2, X= (N, P, As, Sb, Bi) compounds

NASA Astrophysics Data System (ADS)

Khan, Abdul Ahad; Yaseen, M.; Laref, A.; Murtaza, G.

2018-07-01

The structural, electronic, optical and thermoelectric properties of ternary CaMg2X2 (X = N, P, As, Sb and Bi) compounds are investigated using all electrons full potential linearized augment plane wave method. By using generalized gradient approximation (GGA), unit cell volumes of the compounds are optimized. For calculations of optical and electronic properties the modified Becke Johnson exchange potential is used along with the GGA. The direct energy band gap decreases by replacing the pnictogen elements, while indirect bandgap also decreases except for CaMg2As2. The optical properties show a prominent variation over the change of anion from N to Bi. There is inverse variation between refractive index and the band gap. The refractive indices of these compounds are high in the visible region and sharply decreased in the ultraviolet region. The thermoelectric properties are also studied using Boltzmann statistics through BoltzTrap code. A positive non-zero value of Seebeck coefficient shows a P-type semiconducting behavior of these compounds. High figure of merits (ZT) and optical conductivity peaks for all compounds reveal that they are good candidates for the thermo-electric and optoelectronics devices.

Influence of the local-spin-density correlation functional on the stability of bcc ferromagnetic iron

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, D.; Clougherty, D.P.; MacLaren, J.M.

1991-10-01

The influence of local-spin-dependent correlation effects on the predicted stable ground-state phase of iron is reexamined with use of general-potential linearized augmented-plane-wave calculations. Differences in the form of the Vosko-Wilk-Nusair (VWN) local-spin-density functional used in previous studies are noted, since in previous studies significant additional approximations were made with respect to those of Vosko, Wilk, and Nusan (Can. J. Phys. 58, 1200 (1980)) and of MacLaren, Clougherty, and Albers (Phys. Rev. B 42, 3205 (1990)). While the results of previous linear muffin-tin orbital calculations using the VWN functional predict a bcc ferromagnetic ground state, the present calculations show that themore » VWN spin-correlation effects fail to stabilize a bcc ground state. Considerable sensitivity to the form of the spin interpolation is found.« less

First principles study on structural, electronic and optical properties of Ga1-xBxP ternary alloys (x = 0, 0.25, 0.5, 0.75 and 1)

NASA Astrophysics Data System (ADS)

Hoat, D. M.; Rivas Silva, J. F.; Méndez Blas, A.

2018-07-01

The structural, electronic and optical properties of GaP, BP binary compounds and their ternary alloys Ga1-xBxP (x = 0.25, 0.5 and 0.75) have been studied by full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) as implemented in WIEN2k package. Local density approximation (LDA) and generalized gradient approximation (GGA) as proposed by Perdew-Burke-Ernzerhof (PBE), Wu-Cohen (WC) and PBE for solid (PBESol) were used for treatment of exchange-correlation effect in calculations. Additionally, the Tran-Blaha modified Becke-Johnson (mBJ) potential was also employed for electronic and optical calculations due to that it gives very accurate band gap of solids. As B concentration increases, the lattice constant reduces and the energy band gap firstly decreases for small composition x and then it shows increasing trend until pure BP. Our results show that the indirect-direct band gap transition can be reached from x = 0.33. The linear optical properties, such as reflectivity, absorption coefficient, refractive index and optical conductivity of binary compounds and ternary alloys were derived from their calculated complex dielectric function in wide energy range up to 30 eV, and the alloying effect on these properties was also analyzed in detail.

First principles study of the ground state properties of Si, Ga, and Ge doped Fe50Al50

NASA Astrophysics Data System (ADS)

Pérez, Carlos Ariel Samudio; dos Santos, Antonio Vanderlei

2018-06-01

The first principles calculation of the structural, electronic and associated properties of the Fe50Al50 alloy (B2 phase) doped by s-p elements (Im = Si, Ga, and Ge) are performed as a function of the atomic concentration on the basis of the Full Potential Linear Augmented Plane Wave (FP-LAPW) method as implemented in the WIEN2k code. The Al substitution by Im (Si and Ge) atoms (principally at a concentration of 6.25 at%) induces a pronounced redistribution of the electronic charge leading to a strong Fe-Im interaction with covalent bonding character. At the same time, decrease the lattice volume (V) while increase the bulk modulus (B). For the alloys containing Ga, the Fe-Ga interaction is also observed but the V and B of the alloy are very near to that of pure Fe-Al alloy. The magnetic moment and hyperfine parameters observed at the lattice sites of studied alloys also show variations, they increase or decrease in relation to that in Fe50Al50 according to the Im that substitutes Al.

First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X=Si, Ge) compounds

NASA Astrophysics Data System (ADS)

Cheddadi, S.; Boubendira, K.; Meradji, H.; Ghemid, S.; Hassan, F. El Haj; Lakel, S.; Khenata, R.

2017-12-01

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X=Si, Ge) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke-Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, C_{11}, C_{12}, C_{13}, C_{33}, C_{44} and C_{66 } are evaluated. The effects of temperature and pressure on some macroscopic properties of MgSiAs2 and MgGeAs2 are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.

Electronic, magnetic properties and phase diagrams of system with Fe4N compound: An ab initio calculations and Monte Carlo study

NASA Astrophysics Data System (ADS)

Masrour, R.; Jabar, A.; Hlil, E. K.

2018-05-01

Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate the electronic and magnetic properties of the Fe4N compound. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between Fe(I) and Fe(II) in Fe4N compound. We have used the obtained data from abinitio calculations as an input in Monte Carlo simulation to calculate the magnetic properties of this compounds such as the ground state phase diagrams, total and partial magnetization of Fe(I) and Fe(II) as well as the transition temperatures are computed. The variation of magnetization with the crystal field are also studied. The magnetic hysteresis cycle of the same Fe4N compound are determined for different values of temperatures and crystal field values. The two-step hysteresis loop are evidenced, which is typical for Fe4N structure. The ferromagnetic and superparamagnetic phase is observed as well.

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

Optoelectronic and transport properties of LiBZ (B = Al, In, Ga and Z = Si, Ge, Sn) semiconductors

NASA Astrophysics Data System (ADS)

Shah, Syed Hatim; Khan, Shah Haider; Laref, A.; Murtaza, G.

2018-02-01

Half-Heusler compounds LiBZ (B = Al, In, Ga and Z = Si, Ge, Sn) are comprehensively investigated using state of the art full potential linearized augmented plane wave (FP-LAPW) method. Stable geometry of the compounds obtained through energy minimization procedure. Lattice constant increased while bulk modulus decreased in replacing the ions of size increasing from top to bottom of the periodic table. Band structure calculations show LiInGe and LiInSn as direct bandgap while LiAlSi, LiInGe and LiGaSn indirect bandgap semiconductors. Density of states demonstrates mixed s, p, d states of cations and anions in the valence and conduction bands. These compounds have mixed ionic and covalent bonding. Compounds show dominant optical response in the visible and low frequency ultraviolet energy region. The transport properties of the compounds are described in terms of Seebeck coefficient, electrical and thermal conductivities. The calculated figure of merit of LiAlSi is in good agreement with the recent experimental results.

Adsorbing H₂S onto a single graphene sheet: A possible gas sensor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reshak, A. H., E-mail: maalidph@yahoo.co.uk; Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis; Auluck, S.

2014-09-14

The electronic structure of pristine graphene sheet and the resulting structure of adsorbing a single molecule of H₂S on pristine graphene in three different sites (bridge, top, and hollow) are studied using the full potential linearized augmented plane wave method. Our calculations show that the adsorption of H₂S molecule on the bridge site opens up a small direct energy gap of about 0.1 eV at symmetry point M, while adsorption of H₂S on top site opens a gap of 0.3 eV around the symmetry point K. We find that adsorbed H₂S onto the hollow site of pristine graphene sheet causesmore » to push the conduction band minimum and the valence band maximum towards Fermi level resulting in a metallic behavior. Comparing the angular momentum decomposition of the atoms projected electronic density of states of pristine graphene sheet with that of H₂S–graphene for three different cases, we find a significant influence of the location of the H₂S molecule on the electronic properties especially the strong hybridization between H₂S molecule and graphene sheet.« less

Structural and thermoelectric properties of zintl-phase CaLiPn (Pn=As, Sb, Bi)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chandran, Anoop K.; Gudelli, Vijay Kumar; Sreeparvathy, P.C.

First-principles calculations were carried out to study the structural, mechanical, dynamical and transport properties of zintl phase materials CaLiPn (Pn=As, Sb and Bi). We have used two different approaches to solve the system based on density functional theory. The plane wave pseudopotential approach has been used to study the structural and dynamical properties whereas, full potential linear augment plane wave method is used to examine the electronic structure, mechanical and thermoelectric properties. The calculated ground-state properties agree quite well with experimental values. The computed electronic structure shows the investigated compounds to be direct band gap semiconductors. Further, we have calculatedmore » the thermoelectric properties of all the investigated compounds for both the carriers at various temperatures. We found a high thermopower for both the carriers, especially n-type doping to be more favourable, which enabled us to predict that CaLiPn might have promising applications as a good thermoelectric material. Further, the phonon dispersion curves of the investigated compounds showed flat phonon modes and we also find lower optical and acoustic modes to cut each other at the lower frequency range, which further indicate the investigated compounds to possess reasonably low thermal conductivity. We have also analysed the low value of the thermal conductivity through the empirical relations and discussions are presented here. - Highlights: • Electronic band structure and chemical bonding. • Single crystalline elastic constants and poly crystalline elastic moduli. • Thermoelectric properties of zintl phase. • Lattice dynamics and phonon density of states.« less

Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe, Co, Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (θD). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.

Revealing the optoelectronic and thermoelectric properties of the Zintl quaternary arsenides ACdGeAs{sub 2} (A = K, Rb)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Azam, Sikander; Khan, Saleem Ayaz; Goumri-Said, Souraya, E-mail: Souraya.Goumri-Said@chemistry.gatech.edu

Highlights: • Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) are chalcopyrite and semiconductors. • Their direct band gap is suitable for PV, optolectronic and thermoelectric applications. • Combination of DFT and Boltzmann transport theory is employed. • The present arsenides are found to be covalent materials. - Abstract: Chalcopyrite semiconductors have attracted much attention due to their potential implications in photovoltaic and thermoelectric applications. First principle calculations were performed to investigate the electronic, optical and thermoelectric properties of the Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) using the full potential linear augmented plane wave method andmore » the Engle–Vosko GGA (EV–GGA) approximation. The present compounds are found semiconductors with direct band gap and covalent bonding character. The optical transitions are investigated via the dielectric function (real and imaginary parts) along with other related optical constants including refractive index, reflectivity and energy-loss spectrum. Combining results from DFT and Boltzmann transport theory, we reported the thermoelectric properties such as the Seebeck’s coefficient, electrical and thermal conductivity, figure of merit and power factor as function of temperatures. The present chalcopyrite Zintl quaternary arsenides deserve to be explored for their potential applications as thermoelectric materials and for photovoltaic devices.« less

Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1-x ternary alloys

NASA Astrophysics Data System (ADS)

Oumelaz, F.; Nemiri, O.; Boumaza, A.; Ghemid, S.; Meradji, H.; Bin Omran, S.; El Haj Hassan, F.; Rai, D. P.; Khenata, R.

2018-06-01

In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1-x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation potential, a generalized gradient approximation within Wu-Cohen scheme is considered. The recently developed Tran-Blaha modified Becke-Johnson potential has also been used to improve the underestimated band gap. The structural properties, including the lattice constants, the bulk moduli and their pressure derivatives are in very good agreement with the available experimental data and theoretical results. Several structural phase transitions were studied here to establish the stable structure and to predict the phase transition under hydrostatic pressure. The computed transition pressure (Pt) of the material of our interest from the zinc blende (B3) to the rock salt (B1) phase has been determined and found to agree well with the experimental and theoretical data. The calculated band structure shows that GaSb binary compound and the ternary alloys are direct band gap semiconductors. Optical parameters such as the dielectric constants and the refractive indices are calculated and analyzed. The thermodynamic results are also interpreted and analyzed.

Investigation of the electronic structure in La1-xCaxCoO3 (x = 0, 0.5) using full potential calculations

NASA Astrophysics Data System (ADS)

Sahnoun, M.; Daul, C.; Haas, O.; Wokaun, A.

2005-12-01

The electronic and magnetic properties of both LaCoO3 and La0.5Ca0.5CoO3 have been investigated by means of ab initio full-potential augmented plane wave plus local orbitals (APW+lo) calculations carried out with the Wien 2k code. The functional used is the local-density approximation LDA +U. Doping with Ca2+ introduces holes into the Co-O network. We analyse the densities of states and we confirm that the intermediate state (IS) is stabilized by the Ca2+ substitution. This intermediate state in our results turns out to be metallic, and has a large density of states at the Fermi energy. The calculated magnetic moment in La0.5Ca0.5CoO3 is found to be in good agreement with experiment.

Surface calculations with asymptotically long-ranged potentials in the full-potential linearized augmented plane-wave method

NASA Astrophysics Data System (ADS)

Ye, Lin-Hui

2015-09-01

Although the supercell method has been widely used for surface calculations, it only works well with short-ranged potentials, but meets difficulty when the potential decays very slowly into the vacuum. Unfortunately, the exact exchange-correlation potential of the density functional theory is asymptotically long ranged, and therefore is not easily handled by use of supercells. This paper illustrates that the authentic slab geometry, another technique for surface calculations, is not affected by this issue: It works equally well with both short- and long-ranged potentials, with the computational cost and the convergence speed being essentially the same. Using the asymptotically long-ranged Becke-Roussel'89 exchange potential as an example, we have calculated six surfaces of various types. We found that accurate potential values can be obtained even in extremely low density regions of more than 100 Å away from the surface. This high performance allows us to explore the asymptotic region, and prove with clean numerical evidence that the Becke-Roussel'89 potential satisfies the correct asymptotic behavior for slab surfaces, as it does for finite systems. Our finding further implies that the Slater component of the exact exchange optimized effective potential is responsible for the asymptotic behavior, not only for jellium slabs, but for slabs of any type. The Becke-Roussel'89 potential may therefore be used to build asymptotically correct model exchange potentials applicable to both finite systems and slab surfaces.

High sensitivity of positrons to oxygen vacancies and to copper-oxygen chain disorder in YBa2Cu3O(7-x)

NASA Astrophysics Data System (ADS)

von Stetten, E. C.; Berko, S.; Li, X. S.; Lee, R. R.; Brynestad, J.

1988-05-01

Temperature-dependent positron-electron momentum densities have been studied by two-dimensional angular correlation of annihilation radiation from 10 to 320 K in YBa2Cu3O(7-x) samples. The positron ground-state charge density, computed by the linearized augmented-plane-wave method, indicates that in YBa2Cu3O7 delocalized positrons sample preferentially the linear copper-oxygen chains. Positron localization due to disorder in these chains is invoked to explain the striking differences observed between superconducting (x = about 0.02) and nonsuperconducting (x = about 0.70) samples.

First-principles study of electronic structure and Fermi surface in semimetallic YAs

DOE PAGES

Swatek, Przemys?aw Wojciech

2018-03-23

In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haas-van Alphen characteristics of the semimetallic YAs compound were studied using the all-electron full-potential linearized augmented-plane wave (FP–LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalar-relativistic calculation, the cubic symmetry splits fivefold degenerate Y- d orbital into low-energy threefold-degenerate and twofold degenerate doublet states at point around the Fermi energy. Furthermore one of them, together with the threefold degenerate character of As-p orbital, render the YAs semimetal with a topologically trivial band ordermore » and fairly low density of states at the Fermi level. Including spin–orbit (SO) coupling into the calculation leads to pronounced splitting of the state and shifting the bands in the energy scale. Consequently, the determined four different 3-dimensional Fermi surface sheets of YAs consists of three concentric hole-like bands at and one ellipsoidal electron-like sheet centred at the X points. In full accordance with the previous first-principles calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multi-band electronic structures.« less

First-principles study of electronic structure and Fermi surface in semimetallic YAs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Swatek, Przemys?aw Wojciech

In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haas-van Alphen characteristics of the semimetallic YAs compound were studied using the all-electron full-potential linearized augmented-plane wave (FP–LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalar-relativistic calculation, the cubic symmetry splits fivefold degenerate Y- d orbital into low-energy threefold-degenerate and twofold degenerate doublet states at point around the Fermi energy. Furthermore one of them, together with the threefold degenerate character of As-p orbital, render the YAs semimetal with a topologically trivial band ordermore » and fairly low density of states at the Fermi level. Including spin–orbit (SO) coupling into the calculation leads to pronounced splitting of the state and shifting the bands in the energy scale. Consequently, the determined four different 3-dimensional Fermi surface sheets of YAs consists of three concentric hole-like bands at and one ellipsoidal electron-like sheet centred at the X points. In full accordance with the previous first-principles calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multi-band electronic structures.« less

First-Principles Prediction of Electronic, Magnetic, and Optical Properties of Co2MnAs Full-Heusler Half-Metallic Compound

NASA Astrophysics Data System (ADS)

Bakhshayeshi, A.; Sarmazdeh, M. Majidiyan; Mendi, R. Taghavi; Boochani, A.

2017-04-01

Electronic, magnetic, and optical properties of Co2MnAs full-Heusler compound have been calculated using a first-principles approach with the full-potential linearized augmented plane-wave (FP-LAPW) method and generalized gradient approximation plus U (GGA + U). The results are compared with various properties of Co2Mn Z ( Z = Si, Ge, Al, Ga, Sn) full-Heusler compounds. The results of our calculations show that Co2MnAs is a half-metallic ferromagnetic compound with 100% spin polarization at the Fermi level. The total magnetic moment and half-metallic gap of Co2MnAs compound are found to be 6.00 μ B and 0.43 eV, respectively. It is also predicted that the spin-wave stiffness constant and Curie temperature of Co2MnAs compound are about 3.99 meV nm2 and 1109 K, respectively. The optical results show that the dominant behavior, at energy below 2 eV, is due to interactions of free electrons in the system. Interband optical transitions have been calculated based on the imaginary part of the dielectric function and analysis of critical points in the second energy derivative of the dielectric function. The results show that there is more than one plasmon energy for Co2MnAs compound, with the highest occurring at 25 eV. Also, the refractive index variations and optical reflectivity for radiation at normal incidence are calculated for Co2MnAs. Because of its high magnetic moment, high Curie temperature, and 100% spin polarization at the Fermi level as well as its optical properties, Co2MnAs is a good candidate for use in spintronic components and magnetooptical devices.

First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys

NASA Astrophysics Data System (ADS)

Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin

2016-06-01

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

AB INITIO STUDY OF THE ELECTRONIC AND MAGNETIC PROPERTIES OF GRAPHENE WITH AND WITHOUT ADSORPTION OF M ATOM (M = C, N, O, F, Cl)

NASA Astrophysics Data System (ADS)

Ismail, Ali I.; Mubarak, A. A.

We present here an ab initio study for the energetic, electronic, magnetic and optical structures of the graphene sheet with and without the adsorption of M atom (M = C, N, O, F, Cl). The calculations are preformed using the full-potential linearized augmented plane wave (FP-LAPW) within the generalized gradient approximation (GGA) to describe the exchange-correlation potential. The calculations show that N prefers the bridge site, while C, O, F and Cl prefer the top site above the graphene sheet. The calculated M-graphene bond length is found to be inversely proportional to the adsorption energy. The hybridization between sp-states of the graphene sheet and M adatom is determined by the analysis of the partial and local density of states (PDOS and TDOS). In case of O and F as adsorbed atoms, graphene sheets show a wide energy band-gap and some significant magnetic moments. The optical properties of the studied sheets are performed in different radiation regions using the real and imaginary parts of the dielectric function. We think that the energetic, electronic, optical and magnetic properties of the M-graphene sheets are governed by two main factors; the number of unpaired valence electrons and the electronegativity of the M atom.

Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2

NASA Astrophysics Data System (ADS)

Muhammad, Nisar; Khan, Afzal; Haidar Khan, Shah; Sajjaj Siraj, Muhammad; Shah, Syed Sarmad Ali; Murtaza, Ghulam

2017-09-01

Structural, electronic and optical properties of lithium yttrium oxide (LiYO2) are investigated using density functional theory (DFT). These calculations are based on full potential linearized augmented plane wave (FP-LAPW) method implemented by WIEN2k. The generalized gradient approximation (GGA) is used as an exchange correlation potential with Perdew-Burk-Ernzerhof (PBE) and Engel-Vosko (EV) as exchange correlation functional. The structural properties are calculated with PBE-GGA as it gives the equilibrium lattice constants very close to the experimental values. While, the band structure and optical properties are calculated with EV-GGA obtain much closer results to their experimental values. Our calculations confirm LiYO2 as large indirect band gap semiconductor having band gap of 5.23 eV exhibiting the characteristics of ultrawide band gap materials showing the properties like higher critical breakdown field, higher temperature operation and higher radiation tolerance. In this article, we report the density of states (DOS) in terms of contribution from s, p, and d-states of the constituent atoms, the band structure, the electronic structure, and the frequency-dependent optical properties of LiYO2. The optical properties presented in this article reveal LiYO2 a suitable candidate for the field of optoelectronic and optical devices.

Phonon renormalization and anharmonicity in Al-doped MgB2

NASA Astrophysics Data System (ADS)

Ortiz, Filiberto; Aguayo, Aarón

2005-03-01

We have studied the evolution of the E2g phonon mode dynamics in Mg1-xAlxB2 as a function of doping using the Frozen Phonon Approximation (FPA). The doping was modeled in the ab-initio Virtual Crystal Approximation (VCA). The results were obtained by means of first-principles total-energy calculations using the full potential Linearized Augmented Plane Wave (LAPW) method and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We present results for the evolution of the phonon frequency and anharmonicity of the E2g mode as a function of Al concentration (x). From a comparison of the experimental data with the calculated E2g phonon frequency we show that the VCA-FPA reproduces the observed phonon renormalization in the whole range of Al concentrations. More interestingly, we find that the anharmonicity gradually decreases with Al doping and vanishes for x(Al)>0.5, that behaviour correlates with the evolution of the measured Raman linewidth in Al-doped MgB2. The significance of these results are discussed in the light of the experimentally observed loss of superconductivity in Mg1- xAlxB2.This work was supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant. No. 43830-F.

DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO3 (M  =  Ga, In) perovskites

NASA Astrophysics Data System (ADS)

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Parey, Vanshree; Pagare, Gitanjali

2017-10-01

The structural, electronic, magnetic and elastic properties of cubic EuMO3 (M  =  Ga, In) perovskites has been successfully predicted within well accepted density functional theory using full potential linearized augmented plane wave (FP-LAPW). The structural study reveals ferromagnetic stability for both the compounds. The Hubbard correlation (GGA+U) calculated spin polarized electronic band and density of states presents half-metallic nature for both the compounds. The magnetic moments calculated with different approximations were found to be approximately 6 µ B for EuGaO3 and approximately 7 µ B for EuInO3. The three independent elastic constants (C 11, C 12, C 44) have been used for the prediction of mechanical properties like Young modulus (Y), Shear modulus (G), Poisson ratio (ν), Anisotropic factor (A) under pressure. The B/G ratio presents the ductile nature for both compounds. The thermodynamic parameters like specific heat capacity, thermal expansion, Grüneisen parameter and Debye temperature etc have also been analyzed in the temperature range 0-900 K and pressure range from 0 to 30 GPa.

A first-principles investigation on the effects of magnetism on the Bain transformation of α-phase FeNi systems

NASA Astrophysics Data System (ADS)

Rahman, Gul; Gee Kim, In; Bhadeshia, H. K. D. H.

2012-03-01

The effects of magnetism on the Bain transformation of α-phase FeNi systems are investigated by using the full potential linearized augmented plane wave method based on the generalized gradient approximation. We found that Ni impurity in bcc Fe increases the lattice constant in the ferromagnetic (FM) states, but not in the nonmagnetic (NM) states. The shear modulus, G, and Young's modulus, E, of bcc Fe are also increased by raising the concentration of nickel. All the compositions considered show high shear anisotropy, and the ratio of the bulk to shear modulus is greater than 1.75, implying ductility. The mean sound velocities in the [100] directions are greater than in the [110] directions. The Bain transformation, which is a component of martensitic transformation, has also been studied to reveal that NixFe1-x alloys are elastically unstable in the NM states, but not so in the FM states. The electronic structures explain these results in terms of the density of states at the Fermi level. It is evident that magnetism cannot be neglected when dealing with the Bain transformation in iron and its alloys.

Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures.

PubMed

Gupta, Dinesh C; Bhat, Idris Hamid

2013-12-01

The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

Photoelectric properties of defect chalcogenide HgGa{sub 2}X{sub 4} (x=S, Se, Te)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Ramesh; Dwivedi, Shalini; Sharma, Yamini, E-mail: sharma.yamini62@gmail.com

2016-05-06

We present results of ab initio study of ordered vacancy compounds of mercury. The electronic structure, charge density, optical and transport properties of the semiconductor family HgGa{sub 2}X{sub 4} (X=S, Se, Te) are calculated using the full potential linearized augmented plane wave method which is based on the density functional theory. A direct bandgap is observed in these compounds, which reduces in the order S>Se>Te. From the density of states it is observed that there is strong hybridization of Hg-d, Ga-d and X-p states. The optical properties show a red shift with increasing size and atomic no. of the chalcogenidemore » atoms. We have also reported the transport properties of mercury thiogallates for the first time. The selenide compound exhibits n-type nature whereas HgGa{sub 2}S{sub 4} and HgGa{sub 2}Te{sub 4} show p-type behavior. The power factor and ZT for the HGS increases at low temperatures, the figure of merit is highest for HgGa{sub 2}Se{sub 4} (1.17) at 19 K.« less

Structural, electronic and magnetic properties of LaCr2Si2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

NASA Astrophysics Data System (ADS)

Endichi, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

2018-06-01

The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30 K (Tc < 30 K) in LaCr2Si2C. Other parameters are also computed as: the magnetization, the energy, the specific heat and the susceptibility. This material shows the small sign of supra-conductivity; and future researches could be focused to enhance the transport and magnetic properties of this system.

Ab initio calculations of optical properties of silver clusters: cross-over from molecular to nanoscale behavior

NASA Astrophysics Data System (ADS)

Titantah, John T.; Karttunen, Mikko

2016-05-01

Electronic and optical properties of silver clusters were calculated using two different ab initio approaches: (1) based on all-electron full-potential linearized-augmented plane-wave method and (2) local basis function pseudopotential approach. Agreement is found between the two methods for small and intermediate sized clusters for which the former method is limited due to its all-electron formulation. The latter, due to non-periodic boundary conditions, is the more natural approach to simulate small clusters. The effect of cluster size is then explored using the local basis function approach. We find that as the cluster size increases, the electronic structure undergoes a transition from molecular behavior to nanoparticle behavior at a cluster size of 140 atoms (diameter ~1.7 nm). Above this cluster size the step-like electronic structure, evident as several features in the imaginary part of the polarizability of all clusters smaller than Ag147, gives way to a dominant plasmon peak localized at wavelengths 350 nm ≤ λ ≤ 600 nm. It is, thus, at this length-scale that the conduction electrons' collective oscillations that are responsible for plasmonic resonances begin to dominate the opto-electronic properties of silver nanoclusters.

125Te NMR shielding and optoelectronic spectra in XTe3O8 (X = Ti, Zr, Sn and Hf) compounds: Ab initio calculations

NASA Astrophysics Data System (ADS)

Bashi, M.; Rahnamaye Aliabad, H. A.; Mowlavi, A. A.; Ahmad, Iftikhar

2017-11-01

We have calculated the NMR shielding, structural properties and optoelectronic spectra of XTe3O8 (X = Ti, Zr, Sn and Hf) compounds. The full potential linearized augmented plane wave (FP-LAPW) method and the modified Becke-Johnson (mBJ) are used by density functional theory schemes. The calculated shielding and measured shifts are arranged in a straight line and the tensors of magnetic shielding have a low symmetry and the shielding along the x direction is greater than the y and z directions. Obtained results show that the X ions have the most important influence on the 125Te chemical shift. Calculated chemical shielding components (σii) decrease from Ti to Sn then increases from Sn to Hf so that these behaviors are vice versa for 125Te isotropic chemical shift (δiso). Density of states spectra show that the X-p and d states play key role in the optical and NMR calculations. Optical results illustrate that there is a direct relation between the chemical shielding components for Te atom and the static dielectric function, refractive index and Plasmon energies.

Electronic and magnetic structures of Fe3O4 ferrimagnetic investigated by first principle, mean field and series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O.; El Moussaoui, H.

2015-03-01

Self-consistent ab initio calculations, based on density functional theory (DFT) approach and using a full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Fe3O4. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Fe plans. Magnetic moment considered to lie along (010) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe-Fe in Fe3O4 are given using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of with the magnetic moments, mFe in Fe3O4 is given up to seventh order series in (1/kBT). The Néel temperature TN is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.

Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-x Te x alloys

NASA Astrophysics Data System (ADS)

Drablia, S.; Boukhris, N.; Boulechfar, R.; Meradji, H.; Ghemid, S.; Ahmed, R.; Omran, S. Bin; El Haj Hassan, F.; Khenata, R.

2017-10-01

The alkaline earth metal chalcogenides are being intensively investigated because of their advanced technological applications, for example in photoluminescent devices. In this study, the structural, electronic, thermodynamic and thermal properties of the BaSe1-x Te x alloys at alloying composition x = 0, 0.25, 0.50, 0.75 and 1 are investigated. The full potential linearized augmented plane wave plus local orbital method designed within the density functional theory was used to perform the total energy calculations. In this research work the effect of the composition on the results of the parameters and bulk modulus as well as on the band gap energy is analyzed. From our results, we found a deviation of the obtained results for the lattice constants from Vegard’s law as well as a deviation of the value of the bulk modulus from the linear concentration dependence. We also carried out a microscopic analysis of the origin of the band gap energy bowing parameter. Furthermore, the thermodynamic stability of the considered alloys was explored through the measurement of the miscibility critical temperature. The quasi-harmonic Debye model, as implemented in the Gibbs code, was used to predict the thermal properties of the BaSe1-x Te x alloys, and these investigations comprise our first theoretical predictions concerning the BaSe1-x Te x alloys.

X-ray photoelectron spectrum and electronic properties of a noncentrosymmetric chalcopyrite compound HgGa(2)S(4): LDA, GGA, and EV-GGA.

PubMed

Reshak, Ali Hussain; Khenata, R; Kityk, I V; Plucinski, K J; Auluck, S

2009-04-30

An all electron full potential linearized augmented plane wave method has been applied for a theoretical study of the band structure, density of states, and electron charge density of a noncentrosymmetric chalcopyrite compound HgGa(2)S(4) using three different approximations for the exchange correlation potential. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Gamma resulting in a direct energy gap of about 2.0, 2.2, and 2.8 eV for local density approximation (LDA), generalized gradient approximation (GGA), and Engel-Vosko (EVGGA) compared to the experimental value of 2.84 eV. We notice that EVGGA shows excellent agreement with the experimental data. This agreement is attributed to the fact that the Engel-Vosko GGA formalism optimizes the corresponding potential for band structure calculations. We make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. We find that there is a strong covalent bond between the Hg and S atoms and Ga and S atoms. The Hg-Hg, Ga-Ga, and S-S bonds are found to be weaker than the Hg-S and Ga-S bonds showing that a covalent bond exists between Hg and S atoms and Ga and S atoms.

Electromagnetic retroreflection augmented by spherical and conical metasurfaces

NASA Astrophysics Data System (ADS)

Shang, Yuping; Shen, Zhongxiang

2017-11-01

The focus of this paper is on phase gradient metasurfaces conformal to spherical and conical bodies of revolution, with an aim of engineering retroreflections and therefore augmenting backscattering cross-sections of those three-dimensional geometries under the illumination of a plane electromagnetic wave. Based on the conducting sphere and cone, the effect of the geometric revolution property on the selection of the unit inclusion of metasurfaces is considered. The procedure for using the selected unit inclusion to implement the proper reflection phase gradient onto the illuminated surfaces of those objects is formulated in detail. Retroreflections resembling conducting plates under normal incidence are observed for both the conducting sphere and cone coated with conformal metasurfaces. As a result, the redirection-induced retroreflection effectively contributes to the backscattering cross-section enhancement. A good agreement between full-wave simulations and measurements demonstrates the validity and effectiveness of backscattering cross-section enhancement using spherical and conical metasurfaces.

Tight-Binding study of Boron structures

NASA Astrophysics Data System (ADS)

McGrady, Joseph W.; Papaconstantopoulos, Dimitrios A.; Mehl, Michael J.

2014-10-01

We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory Tight-Binding (NRL-TB) method. The predictions of the NRL-TB approach for complicated Boron structures such as R105 (or β-rhombohedral) and T190 are in agreement with recent first-principles calculations. Fully utilizing the computational speed of the NRL-TB method we calculated the energy differences of various structures, including those containing vacancies using supercells with up to 5000 atoms.

Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

NASA Astrophysics Data System (ADS)

Benlamari, S.; Bendjeddou, H.; Boulechfar, R.; Amara Korba, S.; Meradji, H.; Ahmed, R.; Ghemid, S.; Khenata, R.; Omran, S. Bin

2018-03-01

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew–Wang (PW) and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) are used. The three independent elastic constants (C 11, C 12, and C 44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a 0), bulk modulus (B 0), and its pressure derivative ({B}0^{\\prime }) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

Optical properties of armchair (7, 7) single walled carbon nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gharbavi, K.; Badehian, H., E-mail: hojatbadehian@gmail.com

2015-07-15

Full potential linearized augmented plane waves method with the generalized gradient approximation for the exchange-correlation potential was applied to calculate the optical properties of (7, 7) single walled carbon nanotubes. The both x and z directions of the incident photons were applied to estimate optical gaps, dielectric function, electron energy loss spectroscopies, optical conductivity, optical extinction, optical refractive index and optical absorption coefficient. The results predict that dielectric function, ε (ω), is anisotropic since it has higher peaks along z-direction than x-direction. The static optical refractive constant were calculated about 1.4 (z-direction) and 1.1 (x- direction). Moreover, the electron energymore » loss spectroscopy showed a sharp π electron plasmon peaks at about 6 eV and 5 eV for z and x-directions respectively. The calculated reflection spectra show that directions perpendicular to the tube axis have further optical reflection. Moreover, z-direction indicates higher peaks at absorption spectra in low range energies. Totally, increasing the diameter of armchair carbon nanotubes cause the optical band gap, static optical refractive constant and optical reflectivity to decrease. On the other hand, increasing the diameter cause the optical absorption and the optical conductivity to increase. Moreover, the sharp peaks being illustrated at optical spectrum are related to the 1D structure of CNTs which confirm the accuracy of the calculations.« less

A combined representation method for use in band structure calculations. 1: Method

NASA Technical Reports Server (NTRS)

Friedli, C.; Ashcroft, N. W.

1975-01-01

A representation was described whose basis levels combine the important physical aspects of a finite set of plane waves with those of a set of Bloch tight-binding levels. The chosen combination has a particularly simple dependence on the wave vector within the Brillouin Zone, and its use in reducing the standard one-electron band structure problem to the usual secular equation has the advantage that the lattice sums involved in the calculation of the matrix elements are actually independent of the wave vector. For systems with complicated crystal structures, for which the Korringa-Kohn-Rostoker (KKR), Augmented-Plane Wave (APW) and Orthogonalized-Plane Wave (OPW) methods are difficult to apply, the present method leads to results with satisfactory accuracy and convergence.

Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves

PubMed Central

Johnston, Jessica C.; Iuliucci, Robbie J.; Facelli, Julio C.; Fitzgerald, George; Mueller, Karl T.

2009-01-01

In order to predict accurately the chemical shift of NMR-active nuclei in solid phase systems, magnetic shielding calculations must be capable of considering the complete lattice structure. Here we assess the accuracy of the density functional theory gauge-including projector augmented wave method, which uses pseudopotentials to approximate the nodal structure of the core electrons, to determine the magnetic properties of crystals by predicting the full chemical-shift tensors of all 13C nuclides in 14 organic single crystals from which experimental tensors have previously been reported. Plane-wave methods use periodic boundary conditions to incorporate the lattice structure, providing a substantial improvement for modeling the chemical shifts in hydrogen-bonded systems. Principal tensor components can now be predicted to an accuracy that approaches the typical experimental uncertainty. Moreover, methods that include the full solid-phase structure enable geometry optimizations to be performed on the input structures prior to calculation of the shielding. Improvement after optimization is noted here even when neutron diffraction data are used for determining the initial structures. After geometry optimization, the isotropic shift can be predicted to within 1 ppm. PMID:19831448

Full potential study of the elastic, electronic, and optical properties of spinels MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} under pressure effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Semari, F.; Khenata, R.; Depatment of Physics and Astronomy, King Saud University, PO Box 2455, Riyadh 11451

2010-12-15

The structural, elastic, electronic, and optical properties of cubic spinel MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} compounds have been calculated using a full relativistic version of the full-potential linearized-augmented plane wave with the mixed basis FP/APW+lo method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism is also applied to optimize the corresponding potential for band structure calculations. The ground state properties, including the lattice constants, the internal parameter, the bulk modulus, and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. Using the totalmore » energy-strain technique, we have determined the full set of first-order elastic constants C{sub ij} and their pressure dependence, which have not been calculated or measured yet. The shear modulus, Young's modulus, and Poisson's ratio are calculated for polycrystalline XIn{sub 2}S{sub 4} aggregates. The Debye temperature is estimated from the average sound velocity. Electronic band structures show a direct band gap ({Gamma}-{Gamma}) for MgIn{sub 2}S{sub 4} and an indirect band gap (K-{Gamma}) for CdIn{sub 2}S{sub 4}. The calculated band gaps with EVGGA show a significant improvement over the GGA. The optical constants, including the dielectric function {epsilon}({omega}), the refractive index n({omega}), the reflectivity R({omega}), and the energy loss function L({omega}) were calculated for radiation up to 30 eV. -- Graphical abstract: Calculated total and partial densities of states for MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4}« less

Scaled effective on-site Coulomb interaction in the DFT+U method for correlated materials

NASA Astrophysics Data System (ADS)

Nawa, Kenji; Akiyama, Toru; Ito, Tomonori; Nakamura, Kohji; Oguchi, Tamio; Weinert, M.

2018-01-01

The first-principles calculation of correlated materials within density functional theory remains challenging, but the inclusion of a Hubbard-type effective on-site Coulomb term (Ueff) often provides a computationally tractable and physically reasonable approach. However, the reported values of Ueff vary widely, even for the same ionic state and the same material. Since the final physical results can depend critically on the choice of parameter and the computational details, there is a need to have a consistent procedure to choose an appropriate one. We revisit this issue from constraint density functional theory, using the full-potential linearized augmented plane wave method. The calculated Ueff parameters for the prototypical transition-metal monoxides—MnO, FeO, CoO, and NiO—are found to depend significantly on the muffin-tin radius RMT, with variations of more than 2-3 eV as RMT changes from 2.0 to 2.7 aB. Despite this large variation in Ueff, the calculated valence bands differ only slightly. Moreover, we find an approximately linear relationship between Ueff(RMT) and the number of occupied localized electrons within the sphere, and give a simple scaling argument for Ueff; these results provide a rationalization for the large variation in reported values. Although our results imply that Ueff values are not directly transferable among different calculation methods (or even the same one with different input parameters such as RMT), use of this scaling relationship should help simplify the choice of Ueff.

Higher-dimensional Wannier functions of multiparameter Hamiltonians

NASA Astrophysics Data System (ADS)

Hanke, Jan-Philipp; Freimuth, Frank; Blügel, Stefan; Mokrousov, Yuriy

2015-05-01

When using Wannier functions to study the electronic structure of multiparameter Hamiltonians H(k ,λ ) carrying a dependence on crystal momentum k and an additional periodic parameter λ , one usually constructs several sets of Wannier functions for a set of values of λ . We present the concept of higher-dimensional Wannier functions (HDWFs), which provide a minimal and accurate description of the electronic structure of multiparameter Hamiltonians based on a single set of HDWFs. The obstacle of nonorthogonality of Bloch functions at different λ is overcome by introducing an auxiliary real space, which is reciprocal to the parameter λ . We derive a generalized interpolation scheme and emphasize the essential conceptual and computational simplifications in using the formalism, for instance, in the evaluation of linear response coefficients. We further implement the necessary machinery to construct HDWFs from ab initio within the full potential linearized augmented plane-wave method (FLAPW). We apply our implementation to accurately interpolate the Hamiltonian of a one-dimensional magnetic chain of Mn atoms in two important cases of λ : (i) the spin-spiral vector q and (ii) the direction of the ferromagnetic magnetization m ̂. Using the generalized interpolation of the energy, we extract the corresponding values of magnetocrystalline anisotropy energy, Heisenberg exchange constants, and spin stiffness, which compare very well with the values obtained from direct first principles calculations. For toy models we demonstrate that the method of HDWFs can also be used in applications such as the virtual crystal approximation, ferroelectric polarization, and spin torques.

Twisted gravitational waves

NASA Astrophysics Data System (ADS)

Bini, Donato; Chicone, Carmen; Mashhoon, Bahram

2018-03-01

In general relativity (GR), linearized gravitational waves propagating in empty Minkowski spacetime along a fixed spatial direction have the property that the wave front is the Euclidean plane. Beyond the linear regime, exact plane waves in GR have been studied theoretically for a long time and many exact vacuum solutions of the gravitational field equations are known that represent plane gravitational waves. These have parallel rays and uniform wave fronts. It turns out, however, that GR also admits exact solutions representing gravitational waves propagating along a fixed direction that are nonplanar. The wave front is then nonuniform and the bundle of rays is twisted. We find a class of solutions representing nonplanar unidirectional gravitational waves and study some of the properties of these twisted waves.

The fcc - bcc structural transition: I. A band theoretical study for Li, K, Rb, Ca, Sr, and the transition metals Ti and V

NASA Astrophysics Data System (ADS)

Sliwko, V. L.; Mohn, P.; Schwarz, K.; Blaha, P.

1996-02-01

Employing a high-precision band structure method (FP LAPW - full potential linearized augmented plane wave) we calculate the total energy variation along the tetragonal distortion path connecting the body centred cubic (bcc) and the face centred cubic (fcc) structures. The total energy along this Bain transformation is calculated, varying c/a and volume, providing a first-principles energy surface which has two minima as a function of c/a. These are shallow and occur for the sp metals at the two cubic structures, while Ti (V) has a minimum at fcc (bcc) but a saddle point (i.e. a minimum in volume and a maximum with respect to c/a) at the other cubic structure. These features can be analysed in terms of an interplay between the Madelung contribution and the band energies. Our total energy results allow us to calculate the elastic constants 0953-8984/8/7/006/img1 and 0953-8984/8/7/006/img2 and to study the influence of pressure on the phase stability. These energy surfaces will be used in part II of this paper to investigate finite-temperature effects by mapping them to a Landau - Ginzburg expansion.

Native defect properties and p -type doping efficiency in group-IIA doped wurtzite AlN

NASA Astrophysics Data System (ADS)

Zhang, Yong; Liu, Wen; Niu, Hanben

2008-01-01

Using the first-principles full-potential linearized augmented plane-wave (FPLAPW) method based on density functional theory (DFT), we have investigated the native defect properties and p -type doping efficiency in AlN doped with group-IIA elements such as Be, Mg, and Ca. It is shown that nitrogen vacancies (VN) have low formation energies and introduce deep donor levels in wurtzite AlN, while in zinc blende AlN and GaN, these levels are reported to be shallow. The calculated acceptor levels γ(0/-) for substitutional Be (BeAl) , Mg (MgAl) , and Ca (CaAl) are 0.48, 0.58, and 0.95eV , respectively. In p -type AlN, Be interstitials (Bei) , which act as donors, have low formation energies, making them a likely compensating center in the case of acceptor doping. Whereas, when N-rich growth conditions are applied, Bei are energetically not favorable. It is found that p -type doping efficiency of substitutional Be, Mg, and Ca impurities in w-AlN is affected by atomic size and electronegativity of dopants. Among the three dopants, Be may be the best candidate for p -type w-AlN . N-rich growth conditions help us to increase the concentration of BeAl , MgAl , and CaAl .

Half-metallicity in new Heusler alloys NaTO2 (T=Sc, Ti, V, Cr, and Mn): A first-principles study

NASA Astrophysics Data System (ADS)

Rajabi, Kh; Ahmadian, F.

2018-03-01

On the basis of the full-potential linearized augmented plane wave (FPLAPW) method within density functional theory (DFT), electronic structure and magnetic properties of Heusler alloys NaTO2 (T = Sc, Ti, V, Cr, and Mn) were investigated. The negative values of formation energy showed that these compounds can be experimentally synthesized. Results showed that in all compounds, AlCu2Mn-type structure was the most favorable one. The NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys were HM ferromagnets except NaScO2 (in both structures which were nonmagnetic semiconductors) and NaVO2 (in AlCu2Mn-type structure which was a magnetic semiconductor). The origin of half-metallicity was also verified in HM alloys. NaCrO2 and NaVO2 alloys had higher half-metallic band gaps in comparison with Heusler alloys including and excluding transition metals. The total magnetic moments of HM NaTO2 (T = Ti, V, Cr, and Mn) alloys obeyed Slater-Pauling rule (Mtot = Ztot-12). Among NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys, NaCrO2 had the highest robustness of half-metallicity with variation of lattice constant in both structures.

Jahn-Teller transition in TiF3 investigated using density-functional theory

NASA Astrophysics Data System (ADS)

Perebeinos, Vasili; Vogt, Tom

2004-03-01

We use first-principles density-functional theory to calculate the electronic and magnetic properties of TiF3 using the full-potential-linearized augmented-plane-wave method. The local density approximation (LDA) predicts a fully saturated ferromagnetic metal and finds degenerate energy minima for high- and low-symmetry structures. The experimentally observed Jahn-Teller phase transition at Tc=370 K cannot be driven by the electron-phonon interaction alone, which is usually described accurately by the LDA. Electron correlations beyond the LDA are essential to lift the degeneracy of the singly occupied Ti t2g orbital. Although the on-site Coulomb correlations are important, the direction of the t2g-level splitting is determined by dipole-dipole interactions. The LDA+U functional predicts an aniferromagnetic insulator with an orbitally ordered ground state. The input parameters U=8.1 eV and J=0.9 eV for the Ti 3d orbital were found by varying the total charge on the TiF2-6 ion using the molecular NRLMOL code. We estimate the Heisenberg exchange constant for spin 1/2 on a cubic lattice to be approximately 24 K. The symmetry lowering energy in LDA+U is about 900 K per TiF3 formula unit.

First-principles study of electronic, optical and thermoelectric properties in cubic perovskite materials AgMO3 (M = V, Nb, Ta)

NASA Astrophysics Data System (ADS)

Mahmood, Asif; Ramay, Shahid M.; Rafique, Hafiz Muhammad; Al-Zaghayer, Yousef; Khan, Salah Ud-Din

2014-05-01

In this paper, first-principles calculations of structural, electronic, optical and thermoelectric properties of AgMO3 (M = V, Nb and Ta) have been carried out using full potential linearized augmented plane wave plus local orbitals method (FP - LAPW + lo) and BoltzTraP code within the framework of density functional theory (DFT). The calculated structural parameters are found to agree well with the experimental data, while the electronic band structure indicates that AgNbO3 and AgTaO3 are semiconductors with indirect bandgaps of 1.60 eV and 1.64 eV, respectively, between the occupied O 2p and unoccupied d states of Nb and Ta. On the other hand, AgVO3 is found metallic due to the overlapping behavior of states across the Fermi level. Furthermore, optical properties, such as dielectric function, absorption coefficient, optical reflectivity, refractive index and extinction coefficient of AgNbO3 and AgTaO3, are calculated for incident photon energy up to 50 eV. Finally, we calculate thermo power for AgNbO3 and AgTaO3 at fixed doping 1019 cm-3. Electron doped thermo power of AgNbO3 shows significant increase over AgTaO3 with temperature.

Structural, optoelectronic, and thermoelectric properties of AZn13 (A=Na, K, Ca, Sr, Ba) compounds

NASA Astrophysics Data System (ADS)

Basit, Abdul; Murtaza, G.; Mahmood, Asif; Yar, Abdullah; Muhammad, S.

2016-08-01

We report the structural, electronic, optical, and thermoelectric properties of the five cubic alkali-earth transition-metals AZn13 (A-Na, K, Ca, Sr, Ba) using density functional theory. Structural properties, electronic structures and optical behaviors are calculated explicitly via highly accurate contemporary full potential-linearized augmented plane wave (FP-LAPW) method. The investigated ground state data of these materials is quite close to the experimental information. The modified Becke-Johnson (mBJ) predicts the intermetallic nature of AZn13 (A-Na, K, Ca, Sr, Ba) materials. The complex dielectric function of these intermetallic compounds has been calculated and the observed noticeable peaks are examined through mBJ. With the help of complex dielectric function, the other important optical parameters like reflectivities, conductivities and refractive indices of AZn13 (A-Na, K, Ca, Sr, Ba) have been calculated as a function of energy. The optical response suggests that AZn13 (A-Na, K, Ca, Sr, Ba) compounds can be used for the optoelectronic devices. Further, the thermoelectric properties have been calculated through BoltzTraP program, the calculated values for different thermoelectric parameters recommend that these AZn13 (A-Na, K, Ca, Sr, Ba) materials are the suitable candidates for thermoelectric applications.

Spin-orbit coupling in quasiparticle studies of topological insulators

NASA Astrophysics Data System (ADS)

Aguilera, Irene; Friedrich, Christoph; Blügel, Stefan

2013-10-01

We present one-shot GW calculations of the bulk electronic structure of the topological insulators Bi2Se3 and Bi2Te3 within the all-electron full-potential linearized augmented-plane-wave formalism. We compare three different ways of treating the spin-orbit interaction in calculating the quasiparticle energies: (i) The spin-orbit coupling (SOC) is already incorporated in the noninteracting system that serves as starting point for the quasiparticle correction. (ii) The SOC is added in a second-variation approach only after the quasiparticle calculation has been performed in the absence of SOC. We found that the approximate treatment (ii) yields most quasiparticle bands with reasonable accuracy but does fail in the important band-gap region, where the SOC gives rise to a band inversion relevant for the topological properties of these materials. For example, Bi2Se3 is just on the brink of becoming a trivial semiconductor within this approximate approach, while it maintains its topological properties in the case of the consistent treatment (i). Finally, we consider another approach (iii), in which the SOC is included in the Green function G as in (i), but neglected in the calculation of the screened Coulomb potential W. This approach gives results in very good agreement with the full treatment (i), but with a smaller numerical effort. We conclude that, in the high-symmetry directions studied, bulk Bi2Se3 is a direct-gap and Bi2Te3 an indirect-gap semiconductor with band gaps of 0.20 and 0.19 eV, respectively.

Projector Augmented-Wave formulation of response to strain and electric field perturbation within the density-functional perturbation theory

NASA Astrophysics Data System (ADS)

Martin, Alexandre; Torrent, Marc; Caracas, Razvan

2015-03-01

A formulation of the response of a system to strain and electric field perturbations in the pseudopotential-based density functional perturbation theory (DFPT) has been proposed by D.R Hamman and co-workers. It uses an elegant formalism based on the expression of DFT total energy in reduced coordinates, the key quantity being the metric tensor and its first and second derivatives. We propose to extend this formulation to the Projector Augmented-Wave approach (PAW). In this context, we express the full elastic tensor including the clamped-atom tensor, the atomic-relaxation contributions (internal stresses) and the response to electric field change (piezoelectric tensor and effective charges). With this we are able to compute the elastic tensor for all materials (metals and insulators) within a fully analytical formulation. The comparison with finite differences calculations on simple systems shows an excellent agreement. This formalism has been implemented in the plane-wave based DFT ABINIT code. We apply it to the computation of elastic properties and seismic-wave velocities of iron with impurity elements. By analogy with the materials contained in meteorites, tested impurities are light elements (H, O, C, S, Si).

NMR Shielding in Metals Using the Augmented Plane Wave Method

PubMed Central

2015-01-01

We present calculations of solid state NMR magnetic shielding in metals, which includes both the orbital and the complete spin response of the system in a consistent way. The latter contains an induced spin-polarization of the core states and needs an all-electron self-consistent treatment. In particular, for transition metals, the spin hyperfine field originates not only from the polarization of the valence s-electrons, but the induced magnetic moment of the d-electrons polarizes the core s-states in opposite direction. The method is based on DFT and the augmented plane wave approach as implemented in the WIEN2k code. A comparison between calculated and measured NMR shifts indicates that first-principle calculations can obtain converged results and are more reliable than initially concluded based on previous publications. Nevertheless large k-meshes (up to 2 000 000 k-points in the full Brillouin-zone) and some Fermi-broadening are necessary. Our results show that, in general, both spin and orbital components of the NMR shielding must be evaluated in order to reproduce experimental shifts, because the orbital part cancels the shift of the usually highly ionic reference compound only for simple sp-elements but not for transition metals. This development paves the way for routine NMR calculations of metallic systems. PMID:26322148

Full thermomechanical coupling in modelling of micropolar thermoelasticity

NASA Astrophysics Data System (ADS)

Murashkin, E. V.; Radayev, Y. N.

2018-04-01

The present paper is devoted to plane harmonic waves of displacements and microrotations propagating in fully coupled thermoelastic continua. The analysis is carried out in the framework of linear conventional thermoelastic micropolar continuum model. The reduced energy balance equation and the special form of the Helmholtz free energy are discussed. The constitutive constants providing fully coupling of equations of motion and heat conduction are considered. The dispersion equation is derived and analysed in the form bi-cubic and bi-quadratic polynoms product. The equation are analyzed by the computer algebra system Mathematica. Algebraic forms expressed by complex multivalued square and cubic radicals are obtained for wavenumbers of transverse and longitudinal waves. The exact forms of wavenumbers of a plane harmonic coupled thermoelastic waves are computed.

Ab-initio study of B{sub 2}-type technetium AB (A=Tc, B=Nb and Ta) intermetallic compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acharya, Nikita, E-mail: acharyaniks30@gmail.com; Fatima, Bushra; Sanyal, Sankar P.

2016-05-06

The structural, electronic and elastic properties of AB type (A = Tc, B = Nb and Ta) technetium intermetallic compounds are studied using full potential linearized plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The calculated lattice parameters agree well with the experimental results. The elastic constants obey the stability criteria for cubic system. Ductility for these compounds has been analyzed using the Pugh’s rule and Cauchy’s pressure and found that all the compounds are ductile in nature. Bonding nature is discussed in terms of Fermi surface and band structures.

Ultrafast Ultrasound Imaging of Ocular Anatomy and Blood Flow

PubMed Central

Urs, Raksha; Ketterling, Jeffrey A.; Silverman, Ronald H.

2016-01-01

Purpose Ophthalmic ultrasound imaging is currently performed with mechanically scanned single-element probes. These probes have limited capabilities overall and lack the ability to image blood flow. Linear-array systems are able to detect blood flow, but these systems exceed ophthalmic acoustic intensity safety guidelines. Our aim was to implement and evaluate a new linear-array–based technology, compound coherent plane-wave ultrasound, which offers ultrafast imaging and depiction of blood flow at safe acoustic intensity levels. Methods We compared acoustic intensity generated by a 128-element, 18-MHz linear array operated in conventionally focused and plane-wave modes and characterized signal-to-noise ratio (SNR) and lateral resolution. We developed plane-wave B-mode, real-time color-flow, and high-resolution depiction of slow flow in postprocessed data collected continuously at a rate of 20,000 frames/s. We acquired in vivo images of the posterior pole of the eye by compounding plane-wave images acquired over ±10° and produced images depicting orbital and choroidal blood flow. Results With the array operated conventionally, Doppler modes exceeded Food and Drug Administration safety guidelines, but plane-wave modalities were well within guidelines. Plane-wave data allowed generation of high-quality compound B-mode images, with SNR increasing with the number of compounded frames. Real-time color-flow Doppler readily visualized orbital blood flow. Postprocessing of continuously acquired data blocks of 1.6-second duration allowed high-resolution depiction of orbital and choroidal flow over the cardiac cycle. Conclusions Newly developed high-frequency linear arrays in combination with plane-wave techniques present opportunities for the evaluation of ocular anatomy and blood flow, as well as visualization and analysis of other transient phenomena such as vessel wall motion over the cardiac cycle and saccade-induced vitreous motion. PMID:27428169

NMR and NQR parameters of ethanol crystal

NASA Astrophysics Data System (ADS)

Milinković, M.; Bilalbegović, G.

2012-04-01

Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic plane-wave density functional theory are used. The crystal data from X-ray measurements, as well as the structures where either all atomic, or only hydrogen atom positions are optimized in the density functional theory are analyzed. These structural models are also studied by including the semi-empirical van der Waals correction to the density functional theory. Infrared spectra of these five crystal models are calculated.

Search for thermoelectrics with high figure of merit in half-Heusler compounds with multinary substitution

NASA Astrophysics Data System (ADS)

Choudhary, Mukesh K.; Ravindran, P.

2018-04-01

In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated using the full potential linearized augmented plane wave method and the thermoelectric transport properties are calculated on the basis of semi-classical Boltzmann transport theory. Our band structure calculations show that Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 has semiconducting behavior with indirect band gap value of 0.98 eV which follow the empirical rule of 18 valence-electron content to bring semiconductivity in half Heusler compounds, indicating that one can have semiconducting behavior in multinary phase of half Heusler compounds if they full fill the 18 VEC rule and this open-up the possibility of designing thermoelectrics with high figure of merit in half Heusler compounds. We show that at high temperature of around 700K Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 has high thermoelectric figure of merit of ZT = 1.05 which is higher than that of TiCoSb (˜ 0.95) suggesting that by going from ternary to multinary phase system one can enhance the thermoelectric figure of merit at higher temperatures.

Effect of pressure variation on structural, elastic, mechanical, optoelectronic and thermodynamic properties of SrNaF3 fluoroperovskite

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-12-01

The effect of pressure variation on structural, electronic, elastic, mechanical, optical and thermodynamic characteristics of cubic SrNaF3 fluoroperovskite have been investigated by employing first-principles method within the framework of gradient approximation (GGA). For the total energy calculations, we have used the full-potential linearized augmented plane wave (FP-LAPW) method. Thermodynamic properties are computed in terms of quasi-harmonic Debye model. The pressure effects are determined in the range of 0-25 GPa, in which mechanical stability of SrNaF3 fluoroperovskite remains valid. A prominent decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 25 GPa. The effect of increase in pressure on band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on set of isotropic elastic parameters and their related properties are numerically estimated for SrNaF3 polycrystalline aggregate. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is observed as pressure is increased from 0 to 25 GPa. We have successfully obtained variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities with pressure and temperature in the range of 0-25 GPa and 0-600 K. All the calculated optical properties such as the complex dielectric function ɛ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n(ω), reflectivity R(ω), and effective number of electrons n eff, via sum rules shift towards the higher energies under the application of pressure.

Helicons in uniform fields. I. Wave diagnostics with hodograms

NASA Astrophysics Data System (ADS)

Urrutia, J. M.; Stenzel, R. L.

2018-03-01

The wave equation for whistler waves is well known and has been solved in Cartesian and cylindrical coordinates, yielding plane waves and cylindrical waves. In space plasmas, waves are usually assumed to be plane waves; in small laboratory plasmas, they are often assumed to be cylindrical "helicon" eigenmodes. Experimental observations fall in between both models. Real waves are usually bounded and may rotate like helicons. Such helicons are studied experimentally in a large laboratory plasma which is essentially a uniform, unbounded plasma. The waves are excited by loop antennas whose properties determine the field rotation and transverse dimensions. Both m = 0 and m = 1 helicon modes are produced and analyzed by measuring the wave magnetic field in three dimensional space and time. From Ampère's law and Ohm's law, the current density and electric field vectors are obtained. Hodograms for these vectors are produced. The sign ambiguity of the hodogram normal with respect to the direction of wave propagation is demonstrated. In general, electric and magnetic hodograms differ but both together yield the wave vector direction unambiguously. Vector fields of the hodogram normal yield the phase flow including phase rotation for helicons. Some helicons can have locally a linear polarization which is identified by the hodogram ellipticity. Alternatively the amplitude oscillation in time yields a measure for the wave polarization. It is shown that wave interference produces linear polarization. These observations emphasize that single point hodogram measurements are inadequate to determine the wave topology unless assuming plane waves. Observations of linear polarization indicate wave packets but not plane waves. A simple qualitative diagnostics for the wave polarization is the measurement of the magnetic field magnitude in time. Circular polarization has a constant amplitude; linear polarization results in amplitude modulations.

Controlling the wave propagation through the medium designed by linear coordinate transformation

NASA Astrophysics Data System (ADS)

Wu, Yicheng; He, Chengdong; Wang, Yuzhuo; Liu, Xuan; Zhou, Jing

2015-01-01

Based on the principle of transformation optics, we propose to control the wave propagating direction through the homogenous anisotropic medium designed by linear coordinate transformation. The material parameters of the medium are derived from the linear coordinate transformation applied. Keeping the space area unchanged during the linear transformation, the polarization-dependent wave control through a non-magnetic homogeneous medium can be realized. Beam benders, polarization splitter, and object illusion devices are designed, which have application prospects in micro-optics and nano-optics. The simulation results demonstrate the feasibilities and the flexibilities of the method and the properties of these devices. Design details and full-wave simulation results are provided. The work in this paper comprehensively applies the fundamental theories of electromagnetism and mathematics. The method of obtaining a new solution of the Maxwell equations in a medium from a vacuum plane wave solution and a linear coordinate transformation is introduced. These have a pedagogical value and are methodologically and motivationally appropriate for physics students and teachers at the undergraduate and graduate levels.

Third International Kharkov Symposium "Physics and Engineering of Millimeter and Submillimeter Waves" MSMW󈨦 Symposium Proceedings, Volume 1,

DTIC Science & Technology

1998-09-01

potential of the surface wave electromagnetic field; ea is the unit of the polarization vectors : ex = ela. = e2x= (qx/\\q\\)\\/L\\q\\/(ei + e0), ely... polarization basis of the incident wave: EB°=eB^(/kr), (1) where e„ is the cyclic unit vector , n = ±1, k is the wave vector . The equation describing...rectangular grid. From the direction determined by wave vector k0, the plane electromagnetic wave of linear polarization incidents onto the array. It

Relativistic nonlinear plasma waves in a magnetic field

NASA Technical Reports Server (NTRS)

Kennel, C. F.; Pellat, R.

1975-01-01

Five relativistic plane nonlinear waves were investigated: circularly polarized waves and electrostatic plasma oscillations propagating parallel to the magnetic field, relativistic Alfven waves, linearly polarized transverse waves propagating in zero magnetic field, and the relativistic analog of the extraordinary mode propagating at an arbitrary angle to the magnetic field. When the ions are driven relativistic, they behave like electrons, and the assumption of an 'electron-positron' plasma leads to equations which have the form of a one-dimensional potential well. The solutions indicate that a large-amplitude superluminous wave determines the average plasma properties.

Electronic and optical response of Cr-doped MoSe2 and WSe2: Compton measurements and first-principles strategies

NASA Astrophysics Data System (ADS)

Kumar, Kishor; Heda, N. L.; Jani, A. R.; Ahuja, B. L.

2017-08-01

In this paper, we present energy bands, density of states and Mulliken's population (MP) data using the linear combination of atomic orbitals (LCAO) method. To compare the theoretical momentum densities, we have also employed 100 mCi 241Am Compton spectrometer to measure the Compton profiles of Cr0.5X0.5Se2 (X=Mo and W). The experimental Compton data have been used to check the performance of various exchange and correlation energies for the present mixed dichalcogenides within the LCAO scheme. It is seen that CPs based on the hybridization of Hartree-Fock and density functional theory give a better agreement with the experimental data than other schemes employed in the present investigations. All theoretical approximations show an indirect band gap between the Γ and K points of the Brillouin zone. Further, equal-valence-electron-density scaled experimental data predict a more ionic character in Cr0.5W0.5Se2 than in Cr0.5Mo0.5Se2, which is in tune with our MP data. Going beyond the computation of electronic properties using LCAO, we have also reported accurate electronic and optical properties using the modified Becke-Johnson (mBJ) potential within the full potential augmented plane wave (FP-LAPW) method. Optical properties computed using the FP-LAPW-mBJ method show the feasibility of using both the mixed dichalcogenides in photovoltaic devices.

DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

NASA Astrophysics Data System (ADS)

Saad, H.-E.; Musa, M.; Elhag, Ahmed

2018-06-01

In this paper, we study the crystal, electronic and magnetic structures of three tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe). All calculations were performed using the full-potential linear augmented plane-wave (PF-LAPW) method based on the first-principles density functional theory (DFT). For the exchange correlation potential, the generalized gradient approximation (GGA) and GGA plus on-site Coulomb parameter (GGA + U) were employed. The structural optimization reveals that the three compounds are stable in cubic structure (space group Fm-3m; tilt system a0a0a0). The band structure, density of states (DOS), charge density and spin magnetic moments were calculated and analyzed in details. By analysis the band structure and DOS, Ba2MTaO6 exhibits an insulating behavior (M = Cr, Fe) and a half-metallic (HM) nature (M = Mn). GGA + U method yields quite accurate results for the band-gap (Eg) as compared with GGA. We found that all three compounds have stable ferromagnetic (FM) ground state within GGA and GGA + U calculations. The M3+ (3d) ions contribute the majority in the total spin magnetic-moments, while, the empty T5+ (5d) ions carry very small induced magnetic moment via the M (3d)-O (2p)-Ta (5d) hybridization.

Computational research on lithium ion battery materials

NASA Astrophysics Data System (ADS)

Tang, Ping

Crystals of LiFePO4 and related materials have recently received a lot of attention due to their very promising use as cathodes in rechargeable lithium ion batteries. This thesis studied the electronic structures of FePO 4 and LiMPO4, where M=Mn, Fe, Co and Ni within the framework of density-functional theory. The first study compared the electronic structures of the LiMPO 4 and FePO4 materials in their electrochemically active olivine form, using the LAPW (linear augmented plane wave) method [1]. A comparison of results for various spin configurations suggested that the ferromagnetic configuration can serve as a useful approximation for studying general features of these systems. The partial densities of states for the LiMPO4 materials are remarkably similar to each other, showing the transition metal 3d states forming narrow bands above the O 2p band. By contrast, in absence of Li, the majority spin transition metal 3d states are well-hybridized with the O 2p band in FePO4. The second study compared the electronic structures of FePO4 in several crystal structures including an olivine, monoclinic, quartz-like, and CrVO4-like form [2,3]. For this work, in addition to the LAPW method, PAW (Projector Augmented Wave) [4], and PWscf (plane-wave pseudopotential) [5] methods were used. By carefully adjusting the computational parameters, very similar results were achieved for the three independent computational methods. Results for the relative stability of the four crystal structures are reported. In addition, partial densities of state analyses show qualitative information about the crystal field splittings and bond hybridizations and help rationalize the understanding of the electrochemical and stability properties of these materials.

Several localized waves induced by linear interference between a nonlinear plane wave and bright solitons

NASA Astrophysics Data System (ADS)

Qin, Yan-Hong; Zhao, Li-Chen; Yang, Zhan-Ying; Yang, Wen-Li

2018-01-01

We investigate linear interference effects between a nonlinear plane wave and bright solitons, which are admitted by a pair-transition coupled two-component Bose-Einstein condensate. We demonstrate that the interference effects can induce several localized waves possessing distinctive wave structures, mainly including anti-dark solitons, W-shaped solitons, multi-peak solitons, Kuznetsov-Ma like breathers, and multi-peak breathers. Specifically, the explicit conditions for them are clarified by a phase diagram based on the linear interference properties. Furthermore, the interactions between these localized waves are discussed. The detailed analysis indicates that the soliton-soliton interaction induced phase shift brings the collision between these localized waves which can be inelastic for solitons involving collision and can be elastic for breathers. These characters come from the fact that the profile of solitons depends on the relative phase between bright solitons and a plane wave, and the profile of breathers does not depend on the relative phase. These results would motivate more discussions on linear interference between other nonlinear waves. Specifically, the solitons or breathers obtained here are not related to modulational instability. The underlying reasons are discussed in detail. In addition, possibilities to observe these localized waves are discussed in a two species Bose-Einstein condensate.

A standing wave linear ultrasonic motor operating in in-plane expanding and bending modes.

PubMed

Chen, Zhijiang; Li, Xiaotian; Ci, Penghong; Liu, Guoxi; Dong, Shuxiang

2015-03-01

A novel standing wave linear ultrasonic motor operating in in-plane expanding and bending modes was proposed in this study. The stator (or actuator) of the linear motor was made of a simple single Lead Zirconate Titanate (PZT) ceramic square plate (15 × 15 × 2 mm(3)) with a circular hole (D = 6.7 mm) in the center. The geometric parameters of the stator were computed with the finite element analysis to produce in-plane bi-mode standing wave vibration. The calculated results predicted that a driving tip attached at midpoint of one edge of the stator can produce two orthogonal, approximate straight-line trajectories, which can be used to move a slider in linear motion via frictional forces in forward or reverse direction. The investigations showed that the proposed linear motor can produce a six times higher power density than that of a previously reported square plate motor.

First-principles energy band calculation of Ruddlesden–Popper compound Sr{sub 3}Sn{sub 2}O{sub 7} using modified Becke–Johnson exchange potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamimura, Sunao, E-mail: kamimura-sunao@che.kyutech.ac.jp; National Institute of Advanced Industrial Science and Technology; Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan

The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainlymore » consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.« less

FAST TRACK COMMUNICATION: Finite-temperature magnetism in bcc Fe under compression

NASA Astrophysics Data System (ADS)

Sha, Xianwei; Cohen, R. E.

2010-09-01

We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as functions of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles linearized augmented plane-wave computations to examine various ferromagnetic, anti-ferromagnetic, and noncollinear spin spiral states at zero temperature. The tight-binding data are fit to a generalized Heisenberg Hamiltonian to describe the magnetic energy functional based on local moments. We then use Monte Carlo simulations to compute the magnetic susceptibility, the Curie temperature, heat capacity, and magnetic free energy. Including the finite-temperature magnetism improves the agreement with experiment for the calculated thermal expansion coefficients.

Visible and shortwave infrared focal planes for remote sensing instruments

NASA Astrophysics Data System (ADS)

Tower, J. R.; McCarthy, B. M.; Pellon, L. E.; Strong, R. T.; Elabd, H.

1984-01-01

The development of solid-state sensor technology for multispectral linear array (MLA) instruments is described. A buttable four-spectral-band linear-format CCD and a buttable two-spectral band linear-format short-wave IR CCD have been designed, and first samples have been demonstrated. In addition, first-sample four-band interference filters have been fabricated, and hybrid packaging technology is being developed. Based on this development work, the design and construction of focal planes for a Shuttle sortie MLA instrument have begun. This work involves a visible and near-IR focal plane with 2048 pixels x 4 spectral bands and a short-wave IR focal plane with 1024 pixels x 2 spectral bands.

Effect of U on the electronic properties of neodymium gallate (NdGaO3): theoretical and experimental studies.

PubMed

Reshak, Ali Hussain; Piasecki, M; Auluck, S; Kityk, I V; Khenata, R; Andriyevsky, B; Cobet, C; Esser, N; Majchrowski, A; Swirkowicz, M; Diduszko, R; Szyrski, W

2009-11-19

We have performed a density functional calculation for the centrosymmetric neodymium gallate using a full-potential linear augmented plane wave method with the LDA and LDA+U exchange correlation. In particular, we explored the influence of U on the band dispersion and optical transitions. Our calculations show that U = 0.55 Ry gives the best agreement with our ellipsometry data taken in the VUV spectral range with a synchrotron source. Our LDA+U (U = 0.55) calculation shows that the valence band maximum (VBM) is located at T and the conduction band minimum (CBM) is located at the center of the Brillouin zone, resulting in a wide indirect energy band gap of about 3.8 eV in excellent agreement with our experiment. The partial density of states show that the upper valence band originates predominantly from Nd-f and O-p states, with a small admixture of Nd-s/p and Ga-p B-p states, while the lower conduction band prevailingly originates from the Nd-f and Nd-d terms with a small contribution of O-p-Ga-s/p states. The Nd-f states in the upper valence band and lower conduction band have a significant influence on the energy band gap dispersion which is illustrated by our calculations. The calculated frequency dependent optical properties show a small positive uniaxial anisotropy.

Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material

NASA Astrophysics Data System (ADS)

Deluque Toro, C. E.; Mosquera Polo, A. S.; Gil Rebaza, A. V.; Landínez Téllez, D. A.; Roa-Rojas, J.

2018-04-01

We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C 11, C 12 and C 44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C V ≈ C P was found at temperatures below T = 400 K, with Dulong-Petit limit values, which is higher than those, reported for simple perovskites.

Electronic properties of graphene and effect of doping on the same

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com

2015-05-15

The electronic structure of pure and doped two dimensional crystalline material graphene have been computed and analyzed. Density functional theory has been employed to perform calculations. The electronic exchange and correlations are considered using local density approximation (LDA). The doped material is studied within virtual crystal approximation (VCA) upto 0.15e excess as well as deficient charge per unit cell. Full Potential Linear Augmented Plane Wave basis as implemented in ELK code has been used to perform the calculations. To ensures the monolayer of graphene, distance after which energy is almost constant when interlayer seperation is varied, is taken as separatingmore » distance between the layers. The obtained density of states and band structure is analyzed. Results show that there is zero band gap in undoped graphene and conduction and valence band meets at fermi level at symmetry point K. PDOS graph shows that near the fermi level the main contribution is due to 2p{sub z} electrons. By using VCA, calculations for doped graphene are done and the results for doped graphene are compared with undoped graphene. We found that by electron or hole doping, the point where conduction and valence bands meet can shift below or above the fermi level. The shift in bands seems almost as per rigid band model upto doping concentration studied.« less

Hydrogen storage in lithium hydride: A theoretical approach

NASA Astrophysics Data System (ADS)

Banger, Suman; Nayak, Vikas; Verma, U. P.

2018-04-01

First principles calculations have been carried out to analyze structural stability of lithium hydride (LiH) in NaCl phase using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Calculations have been extended to physiosorbed H-atom compounds LiH·H2, LiH·3H2 and LiH·4H2. The obtained results are discussed in the paper. The results for LiH are in excellent agreement with earlier reported data. The obtained direct energy band gap of LiH is 3.0 eV which is in excellent agreement with earlier reported theoretical band gap. The electronic band structure plots of the hydrogen adsorbed compounds show metallic behavior. The elastic constants, anisotropy factor, shear modulus, Young's modulus, Poisson's ratio and cohesive energies of all the compounds are calculated. Calculation of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range 0-15 eV. The obtained results for LiH·H2, LiH·3H2 and LiH·4H2, are reported for the first time. This study has been made in search of materials for hydrogen storage. It is concluded that LiH is a promising material for hydrogen storage.

Ferromagnetic Phase Stability, Magnetic, Electronic, Elasto-Mechanical and Thermodynamic Properties of BaCmO3 Perovskite Oxide

NASA Astrophysics Data System (ADS)

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Parey, Vanshree

2018-04-01

The structural, electronic, elasto-mechanical and thermodynamic properties of cubic ABO3 perovskites BaCmO3 has been successfully calculated within density functional theory via full potential linearized augmented plane wave. The structural study divulges ferromagnetic stability for the compound. For the precise calculation of electronic and magnetic properties a generalized gradient approximation (GGA), and a Hubbard approximation (GGA + U), (modified Becke Johnson approximation) mBJ have been incorporated. The electronic study portrays the half-metallic nature for the compound in all the approximations. The calculated magnetic moment with different approximations was found to be large and with an integer value of 6 μ b, this integer value of magnetic moment also proves the half-metallic nature for BaCmO3. The calculated elastic constants have been used to predict mechanical properties like the Young modulus (Y), the Shear modulus (G) and the Poisson ratio (ν). The calculated B/G and Cauchy pressure (C12-C44) present the brittle nature for BaCmO3. The thermodynamic parameters like heat capacity, thermal expansion, and Debye temperature have been calculated and examined in the temperature range of 0 K to 700 K and pressure between 0 GPa and 40 GPa. The melting temperature was also calculated and was found to be 1847 ± 300 K.

Epitaxial bain paths and metastable phases of tetragonal iron and manganese

NASA Astrophysics Data System (ADS)

Ma, Hong

2002-04-01

Epitaxial Bain paths and metastable states of tetragonal Fe and Mn have been studied by first-principles total-energy calculations using the full-potential linearized-augmented-plane-wave method. The main accomplishments are as follows. (1) We have performed the first ever EBP calculation of tetragonal antiferromagnetic (AF) Mn showing that when grown epitaxially on Pd(001), the AF Mn film is strained gamma-Mn, but grown on V(001) the film is strained delta-Mn, which could not be determined using the available crystallographic and elastic data because they were obtained from unstrained states. (2) We have calculated the EBP's of Fe at zero pressure in four magnetic phases, i.e., ferromagnetic (FM), nonmagnetic (NM), type-I antiferromagnetic (AF1), and type-II antiferromagnetic (AF2), which show that the AF2 is the phase of the bulk of epitaxial Fe films on Cu(001) and it is unstable for [110] and [010] shears in the (001) plane, but it can be stabilized by epitaxy on Cu(001). (3)We have unified and simplified the theory of elasticity under hydrostatic pressure p at zero temperature using the Gibbs free energy G, rather than the energy E. The minima of G, but not E, with respect to strains at the equilibrium structure give the zero temperature elastic constants; the stability of a phase at p is then determined by the same Born stability conditions used at p = 0 when applied to the elastic constants from G. The EBP's of FM Fe under hydrostatic pressure show that the bcc phase exists up to 1500 kbar. A bct phase is shown to come into existence at 1300 kbar and becomes stable at 1825 kbar and above. (4) Based on this dissertation research five papers have been published in refereed journals.

Electric field gradient in FeTiO3 by nuclear magnetic resonance and ab initio calculations.

PubMed

Procházka, V; Stěpánková, H; Chlan, V; Tuček, J; Cuda, J; Kouřil, K; Filip, J; Zbořil, R

2011-05-25

Temperature dependence of nuclear magnetic resonance (NMR) spectra of (47)Ti and (49)Ti in polycrystalline ilmenite FeTiO(3) was measured in the range from 5 to 300 K under an external magnetic field of 9.401 T. NMR spectra collected between 300 and 77 K exhibit a resolved quadrupole splitting. The electric field gradient (EFG) tensor was evaluated for Ti nuclei and the ratio of (47)Ti and (49)Ti nuclear quadrupole moments was refined during the fitting procedure. Below 77 K, the fine structure of quadrupole splitting disappears due to the enormous increase of anisotropy. As a counterpart, ab initio calculations were performed using full potential augmented plane waves + local orbitals. The calculated EFG tensors for Ti and Fe were compared to the experimental ones evaluated from NMR and the Mössbauer spectroscopy experiments.

Calculation of Linear Stability of a Stratified Gas-Liquid Flow in an Inclined Plane Channel

NASA Astrophysics Data System (ADS)

Trifonov, Yu. Ya.

2018-01-01

Linear stability of liquid and gas counterflows in an inclined channel is considered. The full Navier-Stokes equations for both phases are linearized, and the dynamics of periodic disturbances is determined by means of solving a spectral problem in wide ranges of Reynolds numbers for the liquid and vapor velocity. Two unstable modes are found in the examined ranges: surface mode (corresponding to the Kapitsa waves at small velocities of the gas) and shear mode in the gas phase. The wave length and the phase velocity of neutral disturbances of both modes are calculated as functions of the Reynolds number for the liquid. It is shown that these dependences for the surface mode are significantly affected by the gas velocity.

Central arterial stiffness is associated with systemic inflammation among Asians with type 2 diabetes.

PubMed

Zhang, Xiao; Liu, Jian Jun; Fang Sum, Chee; Ying, Yeoh Lee; Tavintharan, Subramaniam; Ng, Xiao Wei; Su, Chang; Low, Serena; Lee, Simon Bm; Tang, Wern Ee; Lim, Su Chi

2016-07-01

To examine the relationship between inflammation and central arterial stiffness in a type 2 diabetes Asian cohort. Central arterial stiffness was estimated by carotid-femoral pulse wave velocity and augmentation index. Linear regression model was used to evaluate the association of high-sensitivity C-reactive protein and soluble receptor for advanced glycation end products with pulse wave velocity and augmentation index. High-sensitivity C-reactive protein was analysed as a continuous variable and categories (<1, 1-3, and >3 mg/L). There is no association between high-sensitivity C-reactive protein and pulse wave velocity. Augmentation index increased with high-sensitivity C-reactive protein as a continuous variable (β = 0.328, p = 0.049) and categories (β = 1.474, p = 0.008 for high-sensitivity C-reactive protein: 1-3 mg/L and β = 1.323, p = 0.019 for high-sensitivity C-reactive protein: >3 mg/L) after multivariable adjustment. No association was observed between augmentation index and soluble receptor for advanced glycation end products. Each unit increase in natural log-transformed soluble receptor for advanced glycation end products was associated with 0.328 m/s decrease in pulse wave velocity after multivariable adjustment (p = 0.007). Elevated high-sensitivity C-reactive protein and decreased soluble receptor for advanced glycation end products are associated with augmentation index and pulse wave velocity, respectively, suggesting the potential role of systemic inflammation in the pathogenesis of central arterial stiffness in type 2 diabetes. © The Author(s) 2016.

Elastic, Optoelectronic and Thermoelectric Properties of the Lead-Free Halide Semiconductors Cs2AgBi X 6 ( X = Cl, Br): Ab Initio Investigation

NASA Astrophysics Data System (ADS)

Guechi, N.; Bouhemadou, A.; Bin-Omran, S.; Bourzami, A.; Louail, L.

2018-02-01

We report a detailed investigation of the elastic moduli, electronic band structure, density of states, chemical bonding, electron and hole effective masses, optical response functions and thermoelectric properties of the lead-free halide double perovskites Cs2AgBiCl6 and Cs2AgBiBr6 using the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA-PBEsol) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. Because of the presence of heavy elements in the studied compounds, we include the spin-orbit coupling (SOC) effect. Our calculated structural parameters agree very well with the available experimental and theoretical findings. Single-crystal and polycrystalline elastic constants are predicted using the total-energy versus strain approach. Three-dimensional representations of the crystallographic direction dependence on the shear modulus, Young's modulus and Poisson's ratio demonstrate a noticeable elastic anisotropy. The TB-mBJ potential with SOC yields an indirect band gap of 2.44 (1.93) eV for Cs2AgBiCl6 (Cs2AgBiBr6), in good agreement with the existing experimental data. The chemical bonding features are probed via density of states and valence electron density distribution calculations. Optical response functions were predicted from the calculated band structure. Both of the investigated compounds have a significant absorption coefficient (˜ 25 × 104 {cm}^{ - 1} ) in the visible range of sunlight. The thermoelectric properties of the title compounds were investigated using the FP-LAPW approach in combination with the semi-classical Boltzmann transport theory. The Cs2AgBiCl6 and Cs2AgBiBr6 compounds have a large thermopower S, which makes them potential candidates for thermoelectric applications.

Absolute instabilities of travelling wave solutions in a Keller-Segel model

NASA Astrophysics Data System (ADS)

Davis, P. N.; van Heijster, P.; Marangell, R.

2017-11-01

We investigate the spectral stability of travelling wave solutions in a Keller-Segel model of bacterial chemotaxis with a logarithmic chemosensitivity function and a constant, sublinear, and linear consumption rate. Linearising around the travelling wave solutions, we locate the essential and absolute spectrum of the associated linear operators and find that all travelling wave solutions have parts of the essential spectrum in the right half plane. However, we show that in the case of constant or sublinear consumption there exists a range of parameters such that the absolute spectrum is contained in the open left half plane and the essential spectrum can thus be weighted into the open left half plane. For the constant and sublinear consumption rate models we also determine critical parameter values for which the absolute spectrum crosses into the right half plane, indicating the onset of an absolute instability of the travelling wave solution. We observe that this crossing always occurs off of the real axis.

On the importance of local orbitals using second energy derivatives for d and f electrons

NASA Astrophysics Data System (ADS)

Karsai, Ferenc; Tran, Fabien; Blaha, Peter

2017-11-01

The all-electron linearized augmented plane wave (LAPW) methods are among the most accurate to solve the Kohn-Sham equations of density functional theory for periodic solids. In the LAPW methods, the unit cell is partitioned into spheres surrounding the atoms, inside which the wave functions are expanded into spherical harmonics, and the interstitial region, where the wave functions are expanded in Fourier series. Recently, Michalicek et al. (2013) reported an analysis of the so-called linearization error, which is inherent to the basis functions inside the spheres, and advocated the use of local orbital basis functions involving the second energy derivative of the radial part (HDLO). In the present work, we report the implementation of such basis functions into the WIEN2k code, and discuss in detail the improvement in terms of accuracy. From our tests, which involve atoms from the whole periodic table, it is concluded that for ground-state properties (e.g., equilibrium volume) the use of HDLO is necessary only for atoms with d or f electrons in the valence and large atomic spheres. For unoccupied states which are not too high above the Fermi energy, HDLO systematically improve the band structure, which may be of importance for the calculation of optical properties.

Constant-intensity waves and their modulation instability in non-Hermitian potentials

NASA Astrophysics Data System (ADS)

Makris, K. G.; Musslimani, Z. H.; Christodoulides, D. N.; Rotter, S.

2015-07-01

In all of the diverse areas of science where waves play an important role, one of the most fundamental solutions of the corresponding wave equation is a stationary wave with constant intensity. The most familiar example is that of a plane wave propagating in free space. In the presence of any Hermitian potential, a wave's constant intensity is, however, immediately destroyed due to scattering. Here we show that this fundamental restriction is conveniently lifted when working with non-Hermitian potentials. In particular, we present a whole class of waves that have constant intensity in the presence of linear as well as of nonlinear inhomogeneous media with gain and loss. These solutions allow us to study the fundamental phenomenon of modulation instability in an inhomogeneous environment. Our results pose a new challenge for the experiments on non-Hermitian scattering that have recently been put forward.

First-principles calculation of the geometric and electronic structure of the Be(0001) surface

NASA Astrophysics Data System (ADS)

Feibelman, Peter J.

1992-07-01

Linearized-augmented-plane-wave calculations for a nine-layer Be(0001) slab agree with the unusual experimental finding of a substantial outer-layer expansion relative to the truncated bulk lattice. They imply that the separation between the outer two layers should be 3.9% larger than in the bulk, while the second- to third-layer separation should be 2.2% larger. The surface expansion is accompanied by demotion of pσ to s electrons on outer-layer Be's. The surface Be's loss of three neighbors makes the energy cost of s- to pσ-electron promotion, which is necessary for the formation of strong bonds to the next layer down, less profitable than in the bulk.

Novel BTlGaN semiconducting materials for infrared opto-electronic devices

NASA Astrophysics Data System (ADS)

Assali, Abdenacer; Bouslama, M'hamed

2017-03-01

BTlGaN quaternary alloys are proposed as new semiconductor materials for infrared opto-electronic applications. The structural and opto-electronic properties of zinc blende BxTlyGa1-x-yN alloys lattice matched to GaN with (0 ⩽ x and y ⩽ 0.187) are studied using density functional theory (DFT) within full-potential linearized augmented plane wave (FP-LAPW) method. The calculated structural parameters such as lattice constant a0 and bulk modulus B0 are found to be in good agreement with experimental data using the new form of generalized gradient approximation (GGA-WC). The band gaps of the compounds are also found very close to the experimental results using the recently developed Tran-Blaha-modified Becke-Johnson (TB-mBJ) exchange potential. A quaternary BxTlyGa1-x-yN is expected to be lattice matched to the GaN substrate with concentrations x = 0.125 and y = 0.187 allows to produce high interface layers quality. It has been found that B incorporation into BTlGaN does not significantly affect the band gap, while the addition of dilute Tl content leads to induce a strong reduction of the band gap, which in turn increases the emission wavelengths to the infrared region. The refractivity, reflectivity and absorption coefficient of these alloys were investigated. BTlGaN/GaN is an interesting new material to be used as active layer/barriers in quantum wells suitable for realizing advanced Laser Diodes and Light-Emitting Diodes as new sources of light emitting in the infrared spectrum region.

Theoretical investigation of structural, electronic and optical properties of MgxBa1-xS, MgxBa1-xSe and MgxBa1-xTe ternary alloys using DFT based FP-LAPW approach

NASA Astrophysics Data System (ADS)

Bhattacharjee, Rahul; Chattopadhyaya, Surya

2017-11-01

Density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) methodology has been employed to investigate theoretically the structural, electronic and optical properties of MgxBa1-xS, MgxBa1-xSe and MgxBa1-xTe ternary alloys for 0 ≤ x ≤ 1 in their rock-salt (B1) crystallographic phase. The exchange-correlation potentials for the structural properties have been computed using the Wu-Cohen generalized-gradient approximation (WC-GGA) scheme, while those for the electronic and optical properties have been computed using both the WC-GGA and the recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) schemes. The thermodynamic stability of all the ternary alloys have been investigated by calculating their respective enthalpy of formation. The atomic and orbital origin of different electronic states in the band structure of the compounds have been identified from the respective density of states (DOS). Using the approach of Zunger and co-workers, the microscopic origin of band gap bowing has been discussed in term of volume deformation, charge exchange and structural relaxation. Bonding characteristics among the constituent atoms of each of the specimens have been discussed from their charge density contour plots. Optical properties of the binary compounds and ternary alloys have been investigated theoretically in terms of their respective dielectric function, refractive index, normal incidence reflectivity and optical conductivity. Several calculated results have been compared with available experimental and other theoretical data.

Structural, optical and electronic properties of indium sulfide compositions under influence of copper impurity produced by chemical method

NASA Astrophysics Data System (ADS)

Esmaili, Parisa; Kangarlou, Haleh; Savaloni, Hadi; Ghorannevis, Mahmood

Aqueous solutions with 70 °C and pH = 2.5 constant values were prepared from convenient chemical compounds to produce In2S3: Cu crystals and thin films. Crystal compositions were grown in this solution under special conditions. Micrographs showed amorphous In2S3 orange powder and transparent vitreous pieces of CuInS2 crystals. Indium sulfide films were produced using the same solution in CBD method, on the glass substrates at different [Cu/In] molar ratio concentrations. Cu+ ions by different concentration doped from copper chloride source into In2S3 films. The produced films were post-annealed at 400 °C for about 1 h. Their crystallography, phase transitions, element analysis and nanostructures were investigated by X-ray diffraction, SEM, EDAX and AFM analyses. β-In2S3 phase was dominant and by doping copper impurity, XRD results suggested the formation of CuInS2 compositions. Morphology of the films, nano-structures, grain shapes and hardness was changed. Optical reflectance was measured in the UV-VIS wavelength range by a spectrophotometer. Other optical properties and optical band gaps were calculated using Kramers-Kronig relations on reflectivity curves. Electronic properties were calculated by full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, generalized gradient approximation (GGA) was used for the exchange-correlation potential calculation. Band gap structures, density of states and imaginary parts of dielectric function were calculated for In2S3: Cu compositions.

AB INITIO STUDY OF STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF MgxCd1-xX (X = S, Se, Te) ALLOYS

NASA Astrophysics Data System (ADS)

Noor, N. A.; Shaukat, A.

2012-12-01

This study describes structural, electronic and optical properties of MgxCd1-xX (X = S, Se, Te) alloys in the complete range 0≤x ≤1 of composition x in the zinc-blende (ZB) phase with the help of full-potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method within density functional theory (DFT). In order to calculate total energy, generalized gradient approximation (Wu-Cohen GGA) has been applied, which is based on optimization energy. For electronic structure calculations, the corresponding potential is being optimized by Engel-Vosko GGA formalism. Our calculations reveal the nonlinear variation of lattice constant and bulk modulus with different concentration for the end binary and their ternary alloys, which slightly deviates from Vegard's law. The calculated band structures show a direct band gap for all three alloys with increasing order in the complete range of the compositional parameter x. In addition, we have discussed the disorder parameter (gap bowing) and concluded that the total band gap bowing is substantially influenced by the chemical (electronegativity) contribution. The calculated density of states (DOS) of these alloys is discussed in terms of contribution from various s-, p- and d-states of the constituent atoms and charge density distributions plots are analyzed. Optical properties have been presented in the form of the complex dielectric function ɛ(ω), refractive index n(ω) and extinction coefficient k(ω) as function of the incident photon energy, and the results have been compared with existing experimental data and other theoretical calculations.

Nearly metastable rhombohedral phases of bcc metals

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Finkenstadt, Daniel

2008-02-01

The energy E(c/a) for a bcc element stretched along its [001] axis (the Bain path) has a minimum at c/a=1 , a maximum at c/a=2 , and an elastically unstable local minimum at c/a>2 . An alternative path connecting the bcc and fcc structures is the rhombohedral lattice. The primitive lattice has R3¯m symmetry, with the angle α changing from 109.4° (bcc), to 90° (simple cubic), to 60 ° (fcc). We study this path for the non-magnetic bcc transition metals (V, Nb, Mo, Ta, and W) using both all-electron linearized augmented plane wave and projector augmented wave VASP codes. Except for Ta, the energy E(α) has a local maximum at α=60° , with local minima near 55° and 70° , the latter having lower energy, suggesting the possibility of a metastable rhombohedral state for these materials. We first examine the elastic stability of the 70° minimum structure, and determine that only W is elastically stable in this structure, with the smallest eigenvalue of the elastic tensor at 4GPa . We then consider the possibility that tungsten is actually metastable in this structure by looking at its vibrational and third-order elastic stability.

Contribution to study of interfaces instabilities in plane, cylindrical and spherical geometry

NASA Astrophysics Data System (ADS)

Toque, Nathalie

1996-12-01

This thesis proposes several experiments of hydrodynamical instabilities which are studied, numerically and theoretically. The experiments are in plane and cylindrical geometry. Their X-ray radiographies show the evolution of an interface between two solid media crossed by a detonation wave. These materials are initially solid. They become liquide under shock wave or stay between two phases, solid and liquid. The numerical study aims at simulating with the codes EAD and Ouranos, the interfaces instabilities which appear in the experiments. The experimental radiographies and the numerical pictures are in quite good agreement. The theoretical study suggests to modelise a spatio-temporal part of the experiments to obtain the quantitative development of perturbations at the interfaces and in the flows. The models are linear and in plane, cylindrical and spherical geometry. They preceed the inoming study of transition between linear and non linear development of instabilities in multifluids flows crossed by shock waves.

Non-plane-wave Hartree-Fock states and nuclear homework potentials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gutierrez, G.; Plastino, A.; de Llano, M.

1979-12-01

It is shown that non-plane-wave single-particle Hartree-Fock orbitals giving rise to a ''spin-density-wave-like'' structure give lower energy than plane waves beyond a certain relatively low density in both nuclear and neutron matter with homework pair potentials v/sub 1/ and v/sub 2/.

Improvement of electronic and thermoelectric properties of the metallic LaS by sodium substitution: From first-principles calculations

NASA Astrophysics Data System (ADS)

Si Mohammed, D. E.; Seddik, T.; Batouche, M.; Merabiha, O.; Zanoun, A.

2018-03-01

In this manuscript, the structural, electronic, and thermoelectric properties of Na doped binary LaS have been studied by means of the full-potential augmented plane wave plus local orbital's method. The Wu-Cohen generalized gradient and the Tran-Blaha modified Becke-Johnson (TB-mBJ) approximations have been employed to describe the exchange-correlation potential. Examining the composition effect on the electronic properties, we point out that LaS compound and Na0.25La0.75S alloy have a metallic behavior. On the other hand, both Na0.5La0.5S and Na0.75La0.25S alloys show a semiconductor behavior with direct bandgap equal to 1.26 and 2.8 eV, using the TB-mBJ approximation, respectively. Moreover, the thermoelectric properties of LaS are enhanced, especially for 50% and 75% of Na concentration. Consequently, the estimated ZT value of about 0.75 at room temperature proves that Na doped metal LaS makes it a promising candidate for thermoelectric applications.

Efficient Transition State Optimization of Periodic Structures through Automated Relaxed Potential Energy Surface Scans.

PubMed

Plessow, Philipp N

2018-02-13

This work explores how constrained linear combinations of bond lengths can be used to optimize transition states in periodic structures. Scanning of constrained coordinates is a standard approach for molecular codes with localized basis functions, where a full set of internal coordinates is used for optimization. Common plane wave-codes for periodic boundary conditions almost exlusively rely on Cartesian coordinates. An implementation of constrained linear combinations of bond lengths with Cartesian coordinates is described. Along with an optimization of the value of the constrained coordinate toward the transition states, this allows transition optimization within a single calculation. The approach is suitable for transition states that can be well described in terms of broken and formed bonds. In particular, the implementation is shown to be effective and efficient in the optimization of transition states in zeolite-catalyzed reactions, which have high relevance in industrial processes.

Effective on-site Coulomb interaction and electron configurations in transition-metal complexes from constraint density functional theory

NASA Astrophysics Data System (ADS)

Nawa, Kenji; Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

Effective on-site Coulomb interactions (Ueff) and electron configurations in the localized d and f orbitals of metal complexes in transition-metal oxides and organometallic molecules, play a key role in the first-principles search for the true ground-state. However, wide ranges of values in the Ueff parameter of a material, even in the same ionic state, are often reported. Here, we revisit this issue from constraint density functional theory (DFT) by using the full-potential linearized augmented plane wave method. The Ueff parameters for prototypical transition-metal oxides, TMO (TM =Mn, Fe, Co, Ni), were calculated by the second derivative of the total energy functional with respect to the d occupation numbers inside the muffin-tin (MT) spheres as a function of the sphere radius. We find that the calculated Ueff values depend significantly on the MT radius, with a variation of more than 3 eV when the MT radius changes from 2.0 to 2.7 a.u., but importantly an identical valence band structure can be produced in all the cases, with an approximate scaling of Ueff. This indicates that a simple transferability of the Ueff value among different calculation methods is not allowed. We further extend the constraint DFT to treat various electron configurations of the localized d-orbitals in organometallic molecules, TMCp2 (TM =Cr, Mn, Fe, Co, Ni), and find that the calculated Ueff values can reproduce the experimentally determined ground-state electron configurations.

Structural phase transition and 5f-electrons localization of PuSe explored by ab initio calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cui Shouxin, E-mail: shouxincui@yahoo.co; Feng Wenxia; Hu Haiquan

2010-04-15

An investigation into the structural phase transformation, electronic and optical properties of PuSe under high pressure was conducted by using the full potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method, in the presence and in the absence of spin-orbit coupling (SOC). Our results demonstrate that there exists a structural phase transition from rocksalt (B 1) structure to CsCl-type (B 2) structure at the transition pressure of 36.3 GPa (without SOC) and 51.3 GPa (with SOC). The electronic density of states (DOS) for PuSe show that the f-electrons of Pu are more localized and concentrated in a narrow peakmore » near the Fermi level, which is consistent with the experimental studies. The band structure shows that B 1-PuSe is metallic. A pseudogap appears around the Fermi level of the total density of states of B 1 phase PuSe, which may contribute to its stability. The calculated reflectivity R(omega) shows agreement with the available experimental results. Furthermore, the absorption spectrum, refractive index, extinction coefficient, energy-loss spectrum and dielectric function were calculated. The origin of the spectral peaks was interpreted based on the electronic structures. - Abstract: Graphical Abstract Legend (TOC Figure): 5f-electrons are more localized by the analysis of the density of states (SOC). The origin spectra peaks was interpreted based on electronic structures.« less

Failure of the Hume-Rothery stabilization mechanism in the Ag(5)Li(8) gamma-brass studied by first-principles FLAPW electronic structure calculations.

PubMed

Mizutani, U; Asahi, R; Sato, H; Noritake, T; Takeuchi, T

2008-07-09

The first-principles FLAPW (full potential linearized augmented plane wave) electronic structure calculations were performed for the Ag(5)Li(8) gamma-brass, which contains 52 atoms in a unit cell and has been known for many years as one of the most structurally complex alloy phases. The calculations were also made for its neighboring phase AgLi B2 compound. The main objective in the present work is to examine if the Ag(5)Li(8) gamma-brass is stabilized at the particular electrons per atom ratio e/a = 21/13 in the same way as some other gamma-brasses like Cu(5)Zn(8) and Cu(9)Al(4), obeying the Hume-Rothery electron concentration rule. For this purpose, the e/a value for the Ag(5)Li(8) gamma-brass as well as the AgLi B2 compound was first determined by means of the FLAPW-Fourier method we have developed. It proved that both the gamma-brass and the B2 compound possess an e/a value equal to unity instead of 21/13. Moreover, we could demonstrate why the Hume-Rothery stabilization mechanism fails for the Ag(5)Li(8) gamma-brass and proposed a new stability mechanism, in which the unique gamma-brass structure can effectively lower the band-structure energy by forming heavily populated bonding states near the bottom of the Ag-4d band.

Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion

NASA Astrophysics Data System (ADS)

Yu, L. H.; Yao, K. L.; Liu, Z. L.

2004-12-01

The band structures of the filled tetrahedral semiconductors LiMgN and LiZnN, viewed as the zinc-blende (MgN) - and (ZnN) - lattices partially filled with He-like Li + ion interstitials, were studied using the full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory. The conduction band distortions of LiMgN and LiZnN, compared to their “parent” zinc-blende analog AlN and GaN, are discussed. It was found that the insertion of Li + ions at the interstitial sites near the cation or anion pushes the conduction band minimum of the X point in the Brillouin zone upward, relative to that of the Γ point, for both (MgN) - and (ZnN) - lattices (the valence band maximum is at Γ for AlN, GaN, LiMgN, and LiZnN), which provides a method to convert a zinc-blende indirect gap semiconductor into a direct gap material, but the conduction band distortion of the β phase (Li + near the cation) is quite stronger than that of the α phase (Li + near the anion). The total energy calculations show the α phase to be more stable than the β phase for both LiMgN and LiZnN. The Li-N and Mg-N bonds exhibit a strong ionic character, whereas the Zn-N bond has a strong covalent character in LiMgN and LiZnN.

Adsorbate-induced shifts of electronic surface states: Cs on the (100) faces of tungsten, molybdenum, and tantalum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Soukiassian, P.; Riwan, R.; Lecante, J.

1985-04-15

The adsorption of cesium on the (100) faces of W, Mo, and Ta for coverages between 0 and 1 monolayer is studied by angle-resolved ultraviolet photoemission spectroscopy with use of synchro- tron radiation, by electron-energy-loss spectroscopy, and by low-energy electron diffraction. With increasing cesiation, the W(100) surface state at Gamma-bar located 0.3 eV below the Fermi level is shifted by up to 1.0 eV to larger binding energies while remaining sharp and intense. A similar behavior is observed on Ta(100), whereas on Mo(100) the shift of 0.9 eV of this surface state is accompanied by a pronounced attenuation of itsmore » intensity. These experimental shifts are shown to be in excellent agreement with all-electron local-density-functional results obtained with the full-potential linearized augmented-plane-wave method for Cs monolayers on the W(100) and Mo(100) surfaces. Based on these ab initio results, the electronic origin of the shifts is understood by the formation of strongly polarized covalent bonds between the d-like surface states and the Cs 6s--derived valence states. It is argued that even at high Cs coverages, the main electron-energy-loss peaks, which are observed between 1 and 2 eV, could be interpreted as Cs 6s..-->..6p--like interband transitions rather than as surface-plasmon peaks.« less

First Principles Investigation of Fluorine Based Strontium Series of Perovskites

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2016-11-01

Density functional theory is used to explore structural, elastic, and mechanical properties of SrLiF3, SrNaF3, SrKF3 and SrRbF3 fluoroperovskite compounds by means of an ab-initio Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method. Several lattice parameters are employed to obtain accurate equilibrium volume (Vo). The resultant quantities include ground state energy, elastic constants, shear modulus, bulk modulus, young's modulus, cauchy's pressure, poisson's ratio, shear constant, ratio of elastic anisotropy factor, kleinman's parameter, melting temperature, and lame's coefficient. The calculated structural parameters via DFT as well as analytical methods are found to be consistent with experimental findings. Chemical bonding is used to investigate corresponding chemical trends which authenticate combination of covalent-ionic behavior. Furthermore electron density plots as well as elastic and mechanical properties are reported for the first time which reveals that fluorine based strontium series of perovskites are mechanically stable and posses weak resistance towards shear deformation as compared to resistance towards unidirectional compression while brittleness and ionic behavior is dominated in them which decreases from SrLiF3 to SrRbF3. Calculated cauchy's pressure, poisson's ratio and B/G ratio also proves ionic nature in these compounds. The present methodology represents an effective and influential approach to calculate the whole set of elastic and mechanical parameters which would support to understand various physical phenomena and empower device engineers for implementing these materials in numerous applications.

Metastable Structural Phases of Metals in Columns IVB to Vib, and Rows 4 TO 6 OF the Periodic Table

NASA Astrophysics Data System (ADS)

Nnolim, Neme; Tyson, Trevor

2002-03-01

Total energy calculations as a function of strain along the <001> direction have been carried out for the bcc metals V, Nb, Ta, Cr, Mo and W, and the hcp metals Ti, Zr and Hf, all in the block of the periodic table defined by columns IVB to VIB, and rows 4 to 6. Since strain along the <001> direction corresponds to variation of the c lattice constant with respect to the a lattice constant, the total energy per unit cell has being calculated as a function of the c/a ratio. The highly accurate FP-LAPW (Full Potential Linearized Augmented Plane Wave) band structure method in the DFT (Density Functional Theory) formalism has been used for the calculations. In all cases except for the hcp column IVB elements, Zr, Hf and Ti, a metastable state was predicted from the calculations. Electronic properties are computed for all structures and are correlated with electrical and mechanical properties of metastable phases that have been observed experimentally. Properties of metastable phases, which were predicted in this work but which as of yet have not been observed experimentally, have also been predicted. Special attention is paid to the phases of tantalum and calculated transport properties are used to show that the observed high resistivity of the beta phase of tantalum relative to the alpha bcc phase cannot be explained solely by simple tetragonal distortions of the bcc phase.

Effect of multinary substitution on electronic and transport properties of TiCoSb based half-Heusler alloys

NASA Astrophysics Data System (ADS)

Choudhary, Mukesh K.; Ravindran, P.

2018-05-01

The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of these alloys are calculated on the basis of semi-classical Boltzmann transport theory. From the band structure calculations we show that the substitution of Zr,Hf in the Ti site and Pb and Te in the Sb site lower the band gap value and also change the indirect band (IB) gap of TiCoSb to the direct band (DB) gap. The calculated band gap of TiCoSb, TixZrx/2CoPbxTex, and TixZrx/2Hfx/2CoPbxTex are 1.04 eV (IB), 0.92 eV (DB), and 0.93 eV (DB), respectively. All these alloys follow the empirical rule of 18 valence-electron content which is essential for bringing semiconductivity in half Heusler alloys. It is shown that the substitution of Hf at the Ti site improve the ZT value (˜1.05) at room temperature, whereas there is no significant difference in ZT is found at higher temperature. Based on the calculated thermoelectric transport properties, we conclude that the appropriate concentration of Hf substitution can further improve the thermoelectric performance of TixZrx/2Hfx/2CoPbxTex.

Three Dimensional Sheaf of Ultrasound Planes Reconstruction (SOUPR) of Ablated Volumes

PubMed Central

Ingle, Atul; Varghese, Tomy

2014-01-01

This paper presents an algorithm for three dimensional reconstruction of tumor ablations using ultrasound shear wave imaging with electrode vibration elastography. Radiofrequency ultrasound data frames are acquired over imaging planes that form a subset of a sheaf of planes sharing a common axis of intersection. Shear wave velocity is estimated separately on each imaging plane using a piecewise linear function fitting technique with a fast optimization routine. An interpolation algorithm then computes velocity maps on a fine grid over a set of C-planes that are perpendicular to the axis of the sheaf. A full three dimensional rendering of the ablation can then be created from this stack of C-planes; hence the name “Sheaf Of Ultrasound Planes Reconstruction” or SOUPR. The algorithm is evaluated through numerical simulations and also using data acquired from a tissue mimicking phantom. Reconstruction quality is gauged using contrast and contrast-to-noise ratio measurements and changes in quality from using increasing number of planes in the sheaf are quantified. The highest contrast of 5 dB is seen between the stiffest and softest regions of the phantom. Under certain idealizing assumptions on the true shape of the ablation, good reconstruction quality while maintaining fast processing rate can be obtained with as few as 6 imaging planes suggesting that the method is suited for parsimonious data acquisitions with very few sparsely chosen imaging planes. PMID:24808405

Three-dimensional sheaf of ultrasound planes reconstruction (SOUPR) of ablated volumes.

PubMed

Ingle, Atul; Varghese, Tomy

2014-08-01

This paper presents an algorithm for 3-D reconstruction of tumor ablations using ultrasound shear wave imaging with electrode vibration elastography. Radio-frequency ultrasound data frames are acquired over imaging planes that form a subset of a sheaf of planes sharing a common axis of intersection. Shear wave velocity is estimated separately on each imaging plane using a piecewise linear function fitting technique with a fast optimization routine. An interpolation algorithm then computes velocity maps on a fine grid over a set of C-planes that are perpendicular to the axis of the sheaf. A full 3-D rendering of the ablation can then be created from this stack of C-planes; hence the name "Sheaf Of Ultrasound Planes Reconstruction" or SOUPR. The algorithm is evaluated through numerical simulations and also using data acquired from a tissue mimicking phantom. Reconstruction quality is gauged using contrast and contrast-to-noise ratio measurements and changes in quality from using increasing number of planes in the sheaf are quantified. The highest contrast of 5 dB is seen between the stiffest and softest regions of the phantom. Under certain idealizing assumptions on the true shape of the ablation, good reconstruction quality while maintaining fast processing rate can be obtained with as few as six imaging planes suggesting that the method is suited for parsimonious data acquisitions with very few sparsely chosen imaging planes.

From plane waves to local Gaussians for the simulation of correlated periodic systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Booth, George H., E-mail: george.booth@kcl.ac.uk; Tsatsoulis, Theodoros; Grüneis, Andreas, E-mail: a.grueneis@fkf.mpg.de

2016-08-28

We present a simple, robust, and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on the representation of the Gaussians within a finite bandwidth by their underlying plane wave coefficients. The core region is handled within the projected augment wave framework, by pseudizing the Gaussian functions within a cutoff radius around each nucleus, smoothing the functions so that they are faithfully represented by a plane wave basis with only moderate kinetic energy cutoff. To mitigate the effects of themore » basis set superposition error and incompleteness at the mean-field level introduced by the Gaussian basis, we also propose a hybrid approach, whereby the complete occupied space is first converged within a large plane wave basis, and the Gaussian basis used to construct a complementary virtual space for the application of correlated methods. We demonstrate that these pseudized Gaussians yield compact and systematically improvable spaces with an accuracy comparable to their non-pseudized Gaussian counterparts. A key advantage of the described method is its ability to efficiently capture and describe electronic correlation effects of weakly bound and low-dimensional systems, where plane waves are not sufficiently compact or able to be truncated without unphysical artifacts. We investigate the accuracy of the pseudized Gaussians for the water dimer interaction, neon solid, and water adsorption on a LiH surface, at the level of second-order Møller–Plesset perturbation theory.« less

Resonant triad in boundary-layer stability. Part 1: Fully nonlinear interaction

NASA Technical Reports Server (NTRS)

Mankbadi, Reda R.

1991-01-01

A first principles theory is developed to study the nonlinear spatial evolution of a near-resonance triad of instability waves in boundary layer transition. This triad consists of a plane wave at fundamental frequency and a pair of symmetrical, oblique waves at the subharmonic frequency. A low frequency, high Reynolds number asymptotic scaling leads to a distinct critical layer where nonlinearity first becomes important; the development of the triad's waves is determined by the critical layer's nonlinear, viscous dynamics. The resulting theory is fully nonlinear in that all nonlinearly generated oscillatory and nonoscillatory components are accounted for. The presence of the plane wave initially causes exponential of exponential growth of the oblique waves. However, the plane wave continues to follow the linear theory, even when the oblique waves' amplitude attains the same order of magnitude as that of the plane wave. A fully interactive stage then comes into effect when the oblique waves exceed a certain level compared to that of the plane wave. The oblique waves react back on the fundamental, slowing its growth rate. The oblique waves' saturation results from their self-interaction - a mechanism that does not require the presence of the plane wave. The oblique waves' saturation level is independent of their initial level, but decreases as the obliqueness angle increases.

The COREL and W12SC3 computer programs for supersonic wing design and analysis

NASA Technical Reports Server (NTRS)

Mason, W. H.; Rosen, B. S.

1983-01-01

Two computer codes useful in the supersonic aerodynamic design of wings, including the supersonic maneuver case are described. The nonlinear full potential equation COREL code performs an analysis of a spanwise section of the wing in the crossflow plane by assuming conical flow over the section. A subsequent approximate correction to the solution can be made in order to account for nonconical effects. In COREL, the flow-field is assumed to be irrotional (Mach numbers normal to shock waves less than about 1.3) and the full potential equation is solved to obtain detailed results for the leading edge expansion, supercritical crossflow, and any crossflow shockwaves. W12SC3 is a linear theory panel method which combines and extends elements of several of Woodward's codes, with emphasis on fighter applications. After a brief review of the aerodynamic theory used by each method, the use of the codes is illustrated with several examples, detailed input instructions and a sample case.

The observation of AE events under uniaxial compression and the quantitative relationship between the anisotropy index and the main failure plane

NASA Astrophysics Data System (ADS)

Zhang, Zhibo; Wang, Enyuan; Chen, Dong; Li, Xuelong; Li, Nan

2016-11-01

In this paper, the P-wave velocities in different directions of sandstone samples under uniaxial compression are measured. The results indicate that the changes in the P-wave velocity in different directions are almost the same. In the initial stage of loading, the P-wave velocity exhibits a rising trend due to compaction and closure of preexisting fissures. As the stress increase, preexisting fissures are closed but induced fractures are not yet generated. The sandstone samples become denser and more uniform. The P-wave velocity remains in a steady state at a high level. In the late stage of loading, the P-wave velocity drops significantly due to the expansion and breakthrough of induced fractures. The P-wave velocity anisotropy index ε is analyzed during the process of loading. It can be observed that the change in the degree of wave velocity anisotropy can be divided into three stages: the AB stage, the BC stage and the CD stage, with a changing trend from decline to incline. In the initial stage of loading, the preexisting fissures have a randomized distribution, and the change is large-scale and uniform. The difference in each spatial point decreases gradually, and synchronization increases gradually. Thus, the P-wave velocity anisotropy declines. As the stress increases gradually, with the expansion and breakthrough of induced fractures, the difference in each spatial point increases. Before failure of rock samples, the violent change region of the rock samples' internal structure is focused on a narrow two-dimensional zone, and the rock samples' structural change is obviously local. Therefore, the degree of velocity anisotropy rises after declining, and it also has good corresponding relation among the AE count, the location of AE events and the degree of wave velocity anisotropy. The projection plane of the main fracture plane on the axis plane is recorded as M plane. Based on the AFF equation, for the CD stage, we analyze the quantitative relationship between the velocity anisotropy index ε and angle θ, which is the difference between the angle of the M plane and the X plane and the angle of the M plane and the Y plane from the theoretical point. The results indicate that 1/ε and cotθ/2 have good negative linear relationship that can be expressed as cotθ/2 = a ∗1/ε + b. According to experimental data, the linear fit of 1/ε and cotθ/2 is found, obtaining cotθ/2 = - 0.04721/ε + 0.03, with a linear fit index of 0.908. From an experimental point of view, the linear relationship between 1/ε and cotθ/2 is verified. Through this research, we propose a new method for quantitatively predicting the main fracture occurrence position by P-wave velocity anisotropy. This work has an important significance for understanding buckling failure of rocks.

Receptivity of Supersonic Boundary Layers Due To Acoustic Disturbances Over Blunt Cones

NASA Technical Reports Server (NTRS)

Balakumar, P.

2007-01-01

Receptivity and stability of supersonic boundary layers over a 5-degree straight cone with a blunt tip are numerically investigated at a free stream Mach number of 3.5 and at a high Reynolds number of 106/inch. Both the steady and unsteady solutions are obtained by solving the full Navier-Stokes equations using the 5th-order accurate weighted essentially non-oscillatory (WENO) scheme for space discretization and using third-order total-variation-diminishing (TVD) Runge-Kutta scheme for time integration. The linear stability results showed that bluntness has less stabilizing effects on the stability of boundary layers over cones than on flat plates and wedges. The unsteady simulations of the interaction of plane threedimensional acoustic waves with the cone showed that the modulation of wavelength and the generation of instability waves first occurred near the leading edge in the plane where the constant acoustic phase lines are perpendicular to the cone axis. Further downstream, this instability region spreads in the azimuthal direction from this plane.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Andreussi, Oliviero; Brumme, Thomas; Bunau, Oana; Buongiorno Nardelli, Marco; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Cococcioni, Matteo; Colonna, Nicola; Carnimeo, Ivan; Dal Corso, Andrea; de Gironcoli, Stefano; Delugas, Pietro; DiStasio, Robert; Ferretti, Andrea; Floris, Andrea; Fratesi, Guido; Fugallo, Giorgia; Gebauer, Ralph; Gerstmann, Uwe; Giustino, Feliciano; Gorni, Tommaso; Jia, Junteng; Kawamura, Mitsuaki; Ko, Hsin-Yu; Kokalj, Anton; Küçükbenli, Emine; Lazzeri, Michele; Marsili, Margherita; Marzari, Nicola; Mauri, Francesco; Nguyen, Ngoc Linh; Nguyen, Huy-Viet; Otero-de-la-Roza, Alberto; Paulatto, Lorenzo; Poncé, Samuel; Giannozzi, Paolo; Rocca, Dario; Sabatini, Riccardo; Santra, Biswajit; Schlipf, Martin; Seitsonen, Ari Paavo; Smogunov, Alexander; Timrov, Iurii; Thonhauser, Timo; Umari, Paolo; Vast, Nathalie; Wu, Xifan; Baroni, Stefano

2017-09-27

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software. © 2017 IOP Publishing Ltd.

First principles study of structural, optoelectronic and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) chalcogenides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hussain, Sajjad; Murtaza, G., E-mail: murtaza@icp.edu.pk; Haidar Khan, Shah

2016-07-15

Highlights: • Copper based quaternary chalcogenides are important for optoelectronic devices. • The WC-GGA shows that the materials are metallic in nature. • The EV-GGA predicts better band gaps compared to WC-GGA. • Absorption peaks are high in the visible and ultraviolet energy regions. • All the semiconductors have figure of merit above 0.70. - Abstract: In this work, structural, electronic, optical and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) have been studied through the full potential linearized augmented plane wave method. Calculated ground state lattice parameters are in good agreement with the experimental results. Latticemore » constant and bulk moduli vary inversely by replacing the anion X from S to Te in Cu{sub 2}CdSnX{sub 4}. The WC-GGA shows that the materials are metallic in nature. The EV-GGA predicts better band gaps compared to WC-GGA. The calculated bandgap values are 1.8, 1.06 and 0.8042 for Cu{sub 2}CdSnX{sub 4}, Cu{sub 2}CdSnX{sub 4}, Cu{sub 2}CdSnX{sub 4} respectively. Cd-d, Sn-s and X-p states contribute significantly in the density of states of the compounds. Absorption peaks and optical conductivity is high in the visible and ultraviolet energy regions. All the semiconductors have figure of merit above 0.70. The optical and thermoelectric properties clearly show that Cu{sub 2}CdSnX{sub 4} are potential candidates in the fields of solar cell and thermoelectric technology.« less

Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Sheetal; Department of Physics, Panjab University, Chandigarh 160014; Verma, A.S., E-mail: ajay_phy@rediffmail.com

2014-05-01

Graphical abstract: - Highlights: • FP-LAPW method has been used to compute the solid state properties of AgGaX{sub 2} (X = S, Se, Te). • Electronic and optical properties reported with recently developed mBJ potential. • Thermal expansion, heat capacity, Debye temperature, entropy and Grüneisen parameter were evaluated. • Hardness was calculated for the first time at different temperature and pressure. - Abstract: We have performed ab initio calculations for the structural, electronic, optical, elastic and thermal properties of the silver gallium dichalcogenides (AgGaX{sub 2}: X = S, Se, Te). In this study, we have used the accurate full potentialmore » linearized augmented plane wave (FP-LAPW) method to find the equilibrium structural parameters and to compute the six elastic constants (C{sub 11}, C{sub 12}, C{sub 13}, C{sub 33}, C{sub 44} and C{sub 66}). We have reported electronic and optical properties with the recently developed density functional theory of Tran and Blaha, and this theory is used along with the Wu-Cohen generalized gradient approximation (WC-GGA) for the exchange-correlation potential. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 40 eV. The thermodynamical properties such as thermal expansion, heat capacity, debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures (0–900 K) and pressures (0–8 GPa) and the silent results were interpreted. Hardness of the materials was calculated for the first time at different temperatures and pressures.« less

Effects of Co doping on the metamagnetic states of the ferromagnetic fcc Fe-Co alloy.

PubMed

Ortiz-Chi, Filiberto; Aguayo, Aarón; de Coss, Romeo

2013-01-16

The evolution of the metamagnetic states in the ferromagnetic face centered cubic (fcc) Fe(1-x)Co(x) alloy as a function of Co concentration has been studied by means of first-principles calculations. The ground state properties were obtained using the full-potential linear augmented plane wave method and the generalized gradient approximation for the exchange-correlation functional. The alloying was modeled using the virtual crystal approximation and the magnetic states were obtained from the calculations of the total energy as a function of the spin moment, using the fixed spin moment method. For ferromagnetic fcc Fe, the binding-energy curve shows metamagnetic behavior, with two minima corresponding to a small-volume, low-spin (LS) state and a large-volume, high-spin (HS) state, which are separated by a small energy (E(LS) ≲ E(HS)). The evolution of the magnetic moment, the exchange integral (J), and the binding-energy curve is analyzed in the whole range of Co concentrations (x). The magnetic moment corresponding to the HS state decreases monotonically from 2.6 μ(B)/atom in fcc Fe to 1.7 μ(B)/atom in fcc Co. In contrast, the exchange integral for the HS state shows a maximum at around x = 0.45. The thermal dependence of the lattice parameter is evaluated with a method based on statistical mechanics using the binding-energy curve as an effective potential. It is observed that the behavior of the lattice parameter with temperature is tuned by Co doping, from negative thermal expansion in fcc Fe to positive thermal expansion in fcc Co, through the modification of the energetics of the metamagnetic states.

Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

2014-06-14

Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (R3{sup ¯}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to bemore » the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and R3{sup ¯} phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.« less

Singularities of interference of three waves with different polarization states.

PubMed

Kurzynowski, Piotr; Woźniak, Władysław A; Zdunek, Marzena; Borwińska, Monika

2012-11-19

We presented the interference setup which can produce interesting two-dimensional patterns in polarization state of the resulting light wave emerging from the setup. The main element of our setup is the Wollaston prism which gives two plane, linearly polarized waves (eigenwaves of both Wollaston's wedges) with linearly changed phase difference between them (along the x-axis). The third wave coming from the second arm of proposed polarization interferometer is linearly or circularly polarized with linearly changed phase difference along the y-axis. The interference of three plane waves with different polarization states (LLL - linear-linear-linear or LLC - linear-linear-circular) and variable change difference produce two-dimensional light polarization and phase distributions with some characteristic points and lines which can be claimed to constitute singularities of different types. The aim of this article is to find all kind of these phase and polarization singularities as well as their classification. We postulated in our theoretical simulations and verified in our experiments different kinds of polarization singularities, depending on which polarization parameter was considered (the azimuth and ellipticity angles or the diagonal and phase angles). We also observed the phase singularities as well as the isolated zero intensity points which resulted from the polarization singularities when the proper analyzer was used at the end of the setup. The classification of all these singularities as well as their relationships were analyzed and described.

Helicon antenna radiation patterns in a high-density hydrogen linear plasma device

NASA Astrophysics Data System (ADS)

Caneses, J. F.; Blackwell, B. D.; Piotrowicz, P.

2017-11-01

Antenna radiation patterns in the vicinity of a helicon antenna are investigated in hydrogen plasmas produced in the MAGPIE linear plasma device. Using a uniform cold-plasma full-wave code, we model the wave physics in MAGPIE and find good agreement with experimental wave measurements. We show for the first time which antenna elements in a helicon device couple most strongly to the plasma and discuss the physical mechanism that determines this effect. Helicon wavefields in the near field of the antenna are best described in terms of the group velocity and ray direction, while far from the antenna, helicon wavefields behave like plane waves and are best described in terms of eigen-modes. In addition, we present recent 2D axis-symmetric full-wave simulations of the 120 kW helicon source in ProtoMPEX [Rapp et al., IEEE Trans. Plasma Sci. 44(12), 3456-3464 (2016); Caughman et al., J. Vac. Sci. Technol. Vac. Surf. Films 35, 03E114 (2017); and Goulding et al., Fusion Sci. Technol. 72(4), 588-594 (2017)] ( n e ˜ 5 × 1019 m-3, B 0 ˜ 70 mT, and f = 13.56 MHz) where the antenna radiation patterns are evident, and we provide an interpretation of the numerical results using the ideas developed in this paper.

System and method for generating 3D images of non-linear properties of rock formation using surface seismic or surface to borehole seismic or both

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vu, Cung Khac; Nihei, Kurt Toshimi; Johnson, Paul A.

A system and method of characterizing properties of a medium from a non-linear interaction are include generating, by first and second acoustic sources disposed on a surface of the medium on a first line, first and second acoustic waves. The first and second acoustic sources are controllable such that trajectories of the first and second acoustic waves intersect in a mixing zone within the medium. The method further includes receiving, by a receiver positioned in a plane containing the first and second acoustic sources, a third acoustic wave generated by a non-linear mixing process from the first and second acousticmore » waves in the mixing zone; and creating a first two-dimensional image of non-linear properties or a first ratio of compressional velocity and shear velocity, or both, of the medium in a first plane generally perpendicular to the surface and containing the first line, based on the received third acoustic wave.« less

Enhanced retroviral gene delivery in ultrasonic standing wave fields.

PubMed

Lee, Y-H; Peng, C-A

2005-04-01

Enhancement of retroviral transduction efficiency has been achieved by several physical and chemical approaches. However, the application of those methods is hampered by not easily scalable configurations. In this study, instead of looking into the effect of sonoporation, the potential of ultrasonic standing wave fields (USWF) to facilitate retroviral transduction rate was explored. We reasoned that, driven by the primary acoustic radiation force, suspended cells moved to the pressure nodal planes first and formed cell bands. Nanometer-sized retroviruses, circulated between nodal planes by acoustic microstreaming, then used the preformed cell bands as the nucleating sites to attach on. As a result, the encounter opportunity between retroviruses and cells was increased and further facilitated the gene delivery efficiency. Our results showed that mega-Hertz USWF brought K562 erythroleukemia cells (10(6) cells/ml) and vesicular stomatitis virus G-protein (VSV-G) pseudotyped retroviruses (titer of 5 x 10(6) CFU/ml) into close contact at the pressure nodal planes, yielding a four-fold increment of enhanced green fluorescent protein transgene expression after 5-min USWF exposure in the presence of Polybrene. Furthermore, with a fixed titer of retrovirus, the transduction rate was augmented with the increase of cell concentration. In summary, USWF offer a feasible means to enhance retroviral transduction efficiency in large-scale settings.

Exploring the Use of Alfven Waves in Magnetometer Calibration at Geosynchronous Orbit

NASA Technical Reports Server (NTRS)

Bentley, John; Sheppard, David; RIch, Frederick; Redmon, Robert; Loto'aniu, Paul; Chu, Donald

2016-01-01

An Alfven wave is a type magnetohydrodynamicwave that travels through a conducting fluid under the influence of a magnetic field. Researchers have successfully calculated offset vectors of magnetometers in interplanetary space by optimizing the offset to maximize certain Alfvenic properties of observed waves (Leinweber, Belcher). If suitable Alfven waves can be found in the magnetosphere at geosynchronous altitude then these techniques could be used to augment the overall calibration plan for magnetometers in this region such as on the GOES spacecraft, possibly increasing the time between regular maneuvers. Calibration maneuvers may be undesirable because they disrupt the activities of other instruments. Various algorithms to calculate an offset using Alfven waves were considered. A new variation of the Davis-Smith method was derived because it can be mathematically shown that the Davis-Smith method tolerates filtered data, which expands potential applications. The variant developed was designed to find only the offset in the plane normal to the main field because the overall direction of Earth's magnetic field rarely changes, and theory suggests the Alfvenic disturbances occur transverse to the main field. Other variations of the Davis-Smith method encounter problems with data containing waves that propagate in mostly the same direction. A searching algorithm was then designed to look for periods of time with potential Alfven waves in GOES 15 data based on parameters requiring that disturbances be normal to the main field and not change field magnitude. Final waves for calculation were hand-selected. These waves produced credible two-dimensional offset vectors when input to the Davis-Smith method. Multiple two-dimensional solutions in different planes can be combined to get a measurement of the complete offset. The resulting three dimensional offset did not show sufficient precision over several years to be used as a primary calibration method, but reflected changes in the offset fairly well, suggesting that the method could be helpful in monitoring trends of the offset vector when maneuvers cannot be used.

Pulse wave imaging using coherent compounding in a phantom and in vivo

NASA Astrophysics Data System (ADS)

Zacharias Apostolakis, Iason; McGarry, Matthew D. J.; Bunting, Ethan A.; Konofagou, Elisa E.

2017-03-01

Pulse wave velocity (PWV) is a surrogate marker of arterial stiffness linked to cardiovascular morbidity. Pulse wave imaging (PWI) is a technique developed by our group for imaging the pulse wave propagation in vivo. PWI requires high temporal and spatial resolution, which conventional ultrasonic imaging is unable to simultaneously provide. Coherent compounding is known to address this tradeoff and provides full aperture images at high frame rates. This study aims to implement PWI using coherent compounding within a GPU-accelerated framework. The results of the implemented method were validated using a silicone phantom against static mechanical testing. Reproducibility of the measured PWVs was assessed in the right common carotid of six healthy subjects (n  =  6) approximately 10-15 mm before the bifurcation during two cardiac cycles over the course of 1-3 d. Good agreement of the measured PWVs (3.97  ±  1.21 m s-1, 4.08  ±  1.15 m s-1, p  =  0.74) was obtained. The effects of frame rate, transmission angle and number of compounded plane waves on PWI performance were investigated in the six healthy volunteers. Performance metrics such as the reproducibility of the PWVs, the coefficient of determination (r 2), the SNR of the PWI axial wall velocities (\\text{SN}{{\\text{R}}{{\\text{v}_{\\text{PWI}}}}} ) and the percentage of lateral positions where the pulse wave appears to arrive at the same time-point, indicating inadequacy of the temporal resolution (i.e. temporal resolution misses) were used to evaluate the effect of each parameter. Compounding plane waves transmitted at 1° increments with a linear array yielded optimal performance, generating significantly higher r 2 and \\text{SN}{{\\text{R}}{{\\text{v}_{\\text{PWI}}}}} values (p  ⩽  0.05). Higher frame rates (⩾1667 Hz) produced improvements with significant gains in the r 2 coefficient (p  ⩽  0.05) and significant increase in both r 2 and \\text{SN}{{\\text{R}}{{\\text{v}_{\\text{PWI}}}}} from single plane wave imaging to 3-plane wave compounding (p  ⩽  0.05). Optimal performance was established at 2778 Hz with 3 plane waves and at 1667 Hz with 5 plane waves.

Non-perturbative aspects of particle acceleration in non-linear electrodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burton, David A.; Flood, Stephen P.; Wen, Haibao

2015-04-15

We undertake an investigation of particle acceleration in the context of non-linear electrodynamics. We deduce the maximum energy that an electron can gain in a non-linear density wave in a magnetised plasma, and we show that an electron can “surf” a sufficiently intense Born-Infeld electromagnetic plane wave and be strongly accelerated by the wave. The first result is valid for a large class of physically reasonable modifications of the linear Maxwell equations, whilst the second result exploits the special mathematical structure of Born-Infeld theory.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Kuang; Libisch, Florian; Carter, Emily A., E-mail: eac@princeton.edu

We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to ourmore » previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors.« less

Numerical modelling and experimental analysis of acoustic emission

NASA Astrophysics Data System (ADS)

Gerasimov, S. I.; Sych, T. V.

2018-05-01

In the present paper, the authors report on the application of non-destructive acoustic waves technologies to determine the structural integrity of engineering components. In particular, a finite element (FE) system COSMOS/M is used to investigate propagation characteristics of ultrasonic waves in linear, plane and three-dimensional structures without and with geometric concentrators. In addition, the FE results obtained are compared to the analytical and experimental ones. The study illustrates the efficient use of the FE method to model guided wave propagation problems and demonstrates the FE method’s potential to solve problems when an analytical solution is not possible due to “complicated” geometry.

Spiral density waves and vertical circulation in protoplanetary discs

NASA Astrophysics Data System (ADS)

Riols, A.; Latter, H.

2018-06-01

Spiral density waves dominate several facets of accretion disc dynamics - planet-disc interactions and gravitational instability (GI) most prominently. Though they have been examined thoroughly in two-dimensional simulations, their vertical structures in the non-linear regime are somewhat unexplored. This neglect is unwarranted given that any strong vertical motions associated with these waves could profoundly impact dust dynamics, dust sedimentation, planet formation, and the emissivity of the disc surface. In this paper, we combine linear calculations and shearing box simulations in order to investigate the vertical structure of spiral waves for various polytropic stratifications and wave amplitudes. For sub-adiabatic profiles, we find that spiral waves develop a pair of counter-rotating poloidal rolls. Particularly strong in the non-linear regime, these vortical structures issue from the baroclinicity supported by the background vertical entropy gradient. They are also intimately connected to the disc's g modes which appear to interact non-linearly with the density waves. Furthermore, we demonstrate that the poloidal rolls are ubiquitous in gravitoturbulence, emerging in the vicinity of GI spiral wakes, and potentially transporting grains off the disc mid-plane. Other than hindering sedimentation and planet formation, this phenomena may bear on observations of the disc's scattered infrared luminosity. The vortical features could also impact on the turbulent dynamo operating in young protoplanetary discs subject to GI, or possibly even galactic discs.

Bulk and surface half-metallicity: The case of D0{sub 3}-type Mn{sub 3}Ge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Hao; Gao, G. Y., E-mail: guoying-gao@mail.hust.edu.cn; Hu, Lei

2014-01-21

Motivated by the experimental realization of D0{sub 22}-type Mn{sub 3}Ge (001) films [Kurt et al. Appl. Phys. Lett. 101, 132410 (2012)] and the structural stability of D0{sub 3}-type Heusler alloy Mn{sub 3}Ge [Zhang et al. J. Phys.: Condens. Matter 25, 206006 (2013)], we use the first-principles calculations based on the full potential linearized augmented plane-wave method to investigate the electronic and magnetic properties of D0{sub 3}-type Heusler alloy Mn{sub 3}Ge and its (001) surface. We show that bulk D0{sub 3}-Mn{sub 3}Ge is a half-metallic ferromagnet with the minority-spin energy gap of 0.52 eV and the magnetic moment of 1.00 μ{sub B} permore » formula unit. The bulk half-metallicity is preserved at the pure Mn-terminated (001) surface due to the large exchange split, but the MnGe-terminated (001) surface destroys the bulk half-metallicity. We also reveal that the surface stabilities are comparable between the D0{sub 3}-Mn{sub 3}Ge (001) and the experimental D0{sub 22}-Mn{sub 3}Ge (001), which indicates the feasibility to grow the Mn{sub 3}Ge (001) films with D0{sub 3} phase other than D0{sub 22} one. The surface half-metallicity and stability make D0{sub 3}-Mn{sub 3}Ge a promising candidate for spintronic applications.« less

Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt3Sc and Pt3Y compounds

NASA Astrophysics Data System (ADS)

Boulechfar, R.; Khenioui, Y.; Drablia, S.; Meradji, H.; Abu-Jafar, M.; Omran, S. Bin; Khenata, R.; Ghemid, S.

2018-05-01

Ab-initio calculations based on density functional theory have been performed to study the structural, electronic, thermodynamic and mechanical properties of intermetallic compounds Pt3Sc and Pt3Y using the full-potential linearized augmented plane wave(FP-LAPW) method. The total energy calculations performed for L12, D022 and D024 structures confirm the experimental phase stability. Using the generalized gradient approximation (GGA), the values of enthalpies formation are -1.23 eV/atom and -1.18 eV/atom for Pt3Sc and Pt3Y, respectively. The densities of states (DOS) spectra show the existence of a pseudo-gap at the Fermi level for both compounds which indicate the strong spd hybridization and directing covalent bonding. Furthermore, the density of states at the Fermi level N(EF), the electronic specific heat coefficient (γele) and the number of bonding electrons per atom are predicted in addition to the elastic constants (C11, C12 and C44). The shear modulus (GH), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), ratio of B/GH and Cauchy pressure (C12-C44) are also estimated. These parameters show that the Pt3Sc and Pt3Y are ductile compounds. The thermodynamic properties were calculated using the quasi-harmonic Debye model to account for their lattice vibrations. In addition, the influence of the temperature and pressure was analyzed on the heat capacities (Cp and Cv), thermal expansion coefficient (α), Debye temperature (θD) and Grüneisen parameter (γ).

Investigation of the structural, electronic, elastic and thermodynamic properties of Curium Monopnictides: An ab initio study

NASA Astrophysics Data System (ADS)

Baaziz, H.; Guendouz, Dj.; Charifi, Z.; Akbudak, S.; Uğur, G.; Uğur, Ş.; Boudiaf, K.

2017-12-01

The structural, electronic, elastic and thermodynamic properties of Curium Monopnictides CmX (X = N, P, As, Sb and Bi) are investigated using first-principles calculations based on the density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) method under ambient condition and high pressure. The exchange-correlation term is treated using two approximations spin-polarized local density approximation (LSDA) and spin-polarized generalized gradient approximation generalized (GGA). The structural parameters such as the equilibrium lattice parameters, bulk modulus and the total energies are calculated in two phases: namely NaCl (B1) and CsCl (B2). The obtained results are compared with the previous theoretical and experimental results. A structural phase transition from B1 phase to B2 phase for Curium pnictides has been obtained. The highest transition pressure is 122 GPa for CmN and the lowest one is 10.0 GPa for CmBi compound. The electronic properties show that these materials exhibit half-metallic behavior in both phases. The magnetic moment is found to be around 7.0 μB. The mechanical properties of CmX (X = N, P, As, Sb and Bi) are predicted from the calculated elastic constants. Our calculated results are in good agreement with the theoretical results in literature. The effect of pressure and temperature on the thermodynamic properties like the cell volume, bulk modulus and the specific heats C𝜗 and CP, the entropy 𝒮 and the Grüneisen parameter γ have been foreseen at expanded pressure and temperature ranges.

First-Principles Study of Structural, Electronic, Optical, and Thermal Properties of BeSiSb2 and MgSiSb2

NASA Astrophysics Data System (ADS)

Benlamari, S.; Boukhtouta, M.; Taïri, L.; Meradji, H.; Amirouche, L.; Ghemid, S.

2018-03-01

Structural, electronic, optical, and thermal properties of ternary II-IV-V2 (BeSiSb2 and MgSiSb2) chalcopyrite semiconductors have been calculated using the full-potential linearized augmented plane wave scheme␣in the generalized gradient approximation. The optimized equilibrium structural parameters ( a, c, and u) are in good agreement with theoretical results obtained using other methods. The band structure and density of states reveal that BeSiSb2 has an indirect (Γ-Z) bandgap of about 0.61 eV, whereas MgSiSb2 has a direct (Γ-Γ) bandgap of 0.80 eV. The dielectric function, refractive index, and extinction coefficient were calculated to investigate the optical properties, revealing that BeSiSb2 and MgSiSb2 present very weak birefringence. The temperature dependence of the volume, bulk modulus, Debye temperature, and heat capacities ( C v and C p) was predicted using the quasiharmonic Debye model at different pressures. Significant differences in properties are observed at high pressure and high temperature. We predict that, at 300 K and 0 GPa, the heat capacity at constant volume C v, heat capacity at constant pressure C P, Debye temperature θ D, and Grüneisen parameter γ will be about 94.91 J/mol K, 98.52 J/mol K, 301.30 K, and 2.11 for BeSiSb2 and about 96.08 J/mol K, 100.47 J/mol K, 261.38 K, and 2.20 for MgSiSb2, respectively.

Adsorption and dissociation of molecular oxygen on α-Pu (0 2 0) surface: A density functional study

NASA Astrophysics Data System (ADS)

Wang, Jianguang; Ray, Asok K.

2011-09-01

Molecular and dissociative oxygen adsorptions on the α-Pu (0 2 0) surface have been systematically studied using the full-potential linearized augmented-plane-wave plus local orbitals (FP-LAPW+lo) basis method and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Chemisorption energies have been optimized for the distance of the admolecule from the Pu surface and the bond length of O-O atoms for four adsorption sites and three approaches of O 2 admolecule to the (0 2 0) surface. Chemisorption energies have been calculated at the scalar relativistic level with no spin-orbit coupling (NSOC) and at the fully relativistic level with spin-orbit coupling (SOC). Dissociative adsorptions are found at the two horizontal approaches (O 2 is parallel to the surface and perpendicular/parallel to a lattice vector). Hor2 (O 2 is parallel to the surface and perpendicular to a lattice vector) approach at the one-fold top site is the most stable adsorption site, with chemisorption energies of 8.048 and 8.415 eV for the NSOC and SOC cases, respectively, and an OO separation of 3.70 Å. Molecular adsorption occurs at the Vert (O 2 is vertical to the surface) approach of each adsorption site. The calculated work functions and net spin magnetic moments, respectively, increase and decrease in all cases upon chemisorption compared to the clean surface. The partial charges inside the muffin-tins, the difference charge density distributions, and the local density of states have been used to investigate the Pu-admolecule electronic structures and bonding mechanisms.

Origin of the pressure-dependent Tc valley in superconducting simple cubic phosphorus

NASA Astrophysics Data System (ADS)

Wu, Xianxin; Jeschke, Harald O.; Di Sante, Domenico; von Rohr, Fabian O.; Cava, Robert J.; Thomale, Ronny

2018-03-01

Motivated by recent experiments, we investigate the pressure-dependent electronic structure and electron-phonon (e-ph) coupling for simple cubic phosphorus by performing first-principles calculations within the full potential linearized augmented plane-wave method. As a function of increasing pressure, our calculations show a valley feature in Tc, followed by an eventual decrease for higher pressures. We demonstrate that this Tc valley at low pressures is due to two nearby Lifshitz transitions, as we analyze the band-resolved contributions to the e-ph coupling. Below the first Lifshitz transition, the phonon hardening and shrinking of the γ Fermi surface with s -orbital character results in a decreased Tc with increasing pressure. After the second Lifshitz transition, the appearance of δ Fermi surfaces with 3 d -orbital character generate strong e-ph interband couplings in α δ and β δ channels, and hence lead to an increase of Tc. For higher pressures, the phonon hardening finally dominates, and Tc decreases again. Our study reveals that the intriguing Tc valley discovered in experiment can be attributed to Lifshitz transitions, while the plateau of Tc detected at intermediate pressures appears to be beyond the scope of our analysis. This strongly suggests that aside from e-ph coupling, electronic correlations along with plasmonic contributions may be relevant for simple cubic phosphorus. Our findings hint at the notion that increasing pressure can shift the low-energy orbital weight towards d character, and as such even trigger an enhanced importance of orbital-selective electronic correlations despite an increase of the overall bandwidth.

Development of attenuation and diffraction corrections for linear and nonlinear Rayleigh surface waves radiating from a uniform line source

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jeong, Hyunjo, E-mail: hjjeong@wku.ac.kr; Cho, Sungjong; Zhang, Shuzeng

2016-04-15

In recent studies with nonlinear Rayleigh surface waves, harmonic generation measurements have been successfully employed to characterize material damage and microstructural changes, and found to be sensitive to early stages of damage process. A nonlinearity parameter of Rayleigh surface waves was derived and frequently measured to quantify the level of damage. The accurate measurement of the nonlinearity parameter generally requires making corrections for beam diffraction and medium attenuation. These effects are not generally known for nonlinear Rayleigh waves, and therefore not properly considered in most of previous studies. In this paper, the nonlinearity parameter for a Rayleigh surface wave ismore » defined from the plane wave displacement solutions. We explicitly define the attenuation and diffraction corrections for fundamental and second harmonic Rayleigh wave beams radiated from a uniform line source. Attenuation corrections are obtained from the quasilinear theory of plane Rayleigh wave equations. To obtain closed-form expressions for diffraction corrections, multi-Gaussian beam (MGB) models are employed to represent the integral solutions derived from the quasilinear theory of the full two-dimensional wave equation without parabolic approximation. Diffraction corrections are presented for a couple of transmitter-receiver geometries, and the effects of making attenuation and diffraction corrections are examined through the simulation of nonlinearity parameter determination in a solid sample.« less

Insight into the optoelectronic and thermoelectric properties of Ca-based Zintl phase CaCd2X2 (X = P, As) from first principles calculation

NASA Astrophysics Data System (ADS)

Belfarh, T.; Batouche, M.; Seddik, T.; Uğur, G.; Omran, S. Bin; Bouhemadou, A.; Sandeep; Wang, Xiaotian; Sun, Xiao-Wei; Khenata, R.

2018-06-01

We have studied the structural, optical, electronic and thermoelectric properties of the CaCd2X2 (X = P, As) compounds by using the full-potential augmented plane wave plus local orbitals method (FP-APW + lo). The exchange-correlation potential was treated using both the gradient generalized approximation (WC-GGA) and local density approximation (LDA). The estimated structural parameters, including the lattice parameters and internal coordinates agree well with the available experimental data. Our computed band structure shows that both studied compounds are semiconductors, with direct band gaps (Γ-Γ) of approximately 1.78 eV and 1.2 eV for CaCd2P2 and CaCd2As2, respectively, using GGA-TB-mBJ approach. The calculated optical spectra reveal a strong response of these materials in the energy range between the visible light and extreme UV regions, making them a good candidate for optoelectronic devices. Thermoelectric parameters, such as thermal conductivity, electrical conductivity, Seebeck coefficient, power factor and figure of merit were calculated. We note that both the CaCd2P2 and CaCd2As2 compounds show promising thermoelectric properties.

Advanced millimeter-wave security portal imaging techniques

NASA Astrophysics Data System (ADS)

Sheen, David M.; Bernacki, Bruce E.; McMakin, Douglas L.

2012-03-01

Millimeter-wave (mm-wave) imaging is rapidly gaining acceptance as a security tool to augment conventional metal detectors and baggage x-ray systems for passenger screening at airports and other secured facilities. This acceptance indicates that the technology has matured; however, many potential improvements can yet be realized. The authors have developed a number of techniques over the last several years including novel image reconstruction and display techniques, polarimetric imaging techniques, array switching schemes, and high-frequency high-bandwidth techniques. All of these may improve the performance of new systems; however, some of these techniques will increase the cost and complexity of the mm-wave security portal imaging systems. Reducing this cost may require the development of novel array designs. In particular, RF photonic methods may provide new solutions to the design and development of the sequentially switched linear mm-wave arrays that are the key element in the mm-wave portal imaging systems. Highfrequency, high-bandwidth designs are difficult to achieve with conventional mm-wave electronic devices, and RF photonic devices may be a practical alternative. In this paper, the mm-wave imaging techniques developed at PNNL are reviewed and the potential for implementing RF photonic mm-wave array designs is explored.

Full-wave generalizations of the fundamental Gaussian beam.

PubMed

Seshadri, S R

2009-12-01

The basic full wave corresponding to the fundamental Gaussian beam was discovered for the outwardly propagating wave in a half-space by the introduction of a source in the complex space. There is a class of extended full waves all of which reduce to the same fundamental Gaussian beam in the appropriate limit. For the extended full Gaussian waves that include the basic full Gaussian wave as a special case, the sources are in the complex space on different planes transverse to the propagation direction. The sources are cylindrically symmetric Gaussian distributions centered at the origin of the transverse planes, the axis of symmetry being the propagation direction. For the special case of the basic full Gaussian wave, the source is a point source. The radiation intensity of the extended full Gaussian waves is determined and their characteristics are discussed and compared with those of the fundamental Gaussian beam. The extended full Gaussian waves are also obtained for the oppositely propagating outwardly directed waves in the second half-space. The radiation intensity distributions in the two half-spaces have reflection symmetry about the midplane. The radiation intensity distributions of the various extended full Gaussian waves are not significantly different. The power carried by the extended full Gaussian waves is evaluated and compared with that of the fundamental Gaussian beam.

Fast solution of elliptic partial differential equations using linear combinations of plane waves.

PubMed

Pérez-Jordá, José M

2016-02-01

Given an arbitrary elliptic partial differential equation (PDE), a procedure for obtaining its solution is proposed based on the method of Ritz: the solution is written as a linear combination of plane waves and the coefficients are obtained by variational minimization. The PDE to be solved is cast as a system of linear equations Ax=b, where the matrix A is not sparse, which prevents the straightforward application of standard iterative methods in order to solve it. This sparseness problem can be circumvented by means of a recursive bisection approach based on the fast Fourier transform, which makes it possible to implement fast versions of some stationary iterative methods (such as Gauss-Seidel) consuming O(NlogN) memory and executing an iteration in O(Nlog(2)N) time, N being the number of plane waves used. In a similar way, fast versions of Krylov subspace methods and multigrid methods can also be implemented. These procedures are tested on Poisson's equation expressed in adaptive coordinates. It is found that the best results are obtained with the GMRES method using a multigrid preconditioner with Gauss-Seidel relaxation steps.

Arterial pulse wave velocity but not augmentation index is associated with coronary artery disease extent and severity: implications for arterial transfer function applicability.

PubMed

Hope, Sarah A; Antonis, Paul; Adam, David; Cameron, James D; Meredith, Ian T

2007-10-01

The aim of this study was to test the hypothesis that coronary artery disease extent and severity are associated with central aortic pressure waveform characteristics. Although it is thought that central aortic pressure waveform characteristics, particularly augmentation index, may influence cardiovascular disease progression and predict cardiovascular risk, little is known of the relationship between central waveform characteristics and the severity and extent of coronary artery disease. Central aortic waveforms (2F Millar pressure transducer-tipped catheters) were acquired at the time of coronary angiography for suspected native coronary artery disease in 40 patients (24 male). The severity and extent of disease were assessed independently by two observers using two previously described scoring systems (modified Gensini's stenosis and Sullivan's extent scores). Relationships between disease scores, aortic waveform characteristics, aorto-radial pulse wave velocity and subject demographic features were assessed by regression techniques. Both extent and severity scores were associated with increasing age and male sex (P < 0.001), but no other risk factors. Both scores were independently associated with aorto-radial pulse wave velocity (P < 0.001), which entered a multiple regression model prior to age and sex. This association was not dependent upon blood pressure. Neither score was associated with central aortic augmentation index, by either simple or multiple linear regression techniques including heart rate, subject demographic features and cardiovascular risk factors. Aorto-radial pulse wave velocity, but not central aortic augmentation index, is associated with both the extent and severity of coronary artery disease. This has potentially important implications for applicability of a generalized arterial transfer function.

Vacillations induced by interference of stationary and traveling planetary waves

NASA Technical Reports Server (NTRS)

Salby, Murry L.; Garcia, Rolando R.

1987-01-01

The interference pattern produced when a traveling planetary wave propagates over a stationary forced wave is explored, examining the interference signature in a variety of diagnostics. The wave field is first restricted to a diatomic spectrum consisting of two components: a single stationary wave and a single monochromatic traveling wave. A simple barotropic normal mode propagating over a simple stationary plane wave is considered, and closed form solutions are obtained. The wave fields are then restricted spatially, providing more realistic structures without sacrificing the advantages of an analytical solution. Both stationary and traveling wave fields are calculated numerically with the linearized Primitive Equations in a realistic basic state. The mean flow reaction to the fluctuating eddy forcing which results from interference is derived. Synoptic geopotential behavior corresponding to the combined wave and mean flow fields is presented, and the synoptic signature in potential vorticity on isentropic surfaces is examined.

Spread-Spectrum Beamforming and Clutter Filtering for Plane-Wave Color Doppler Imaging.

PubMed

Mansour, Omar; Poepping, Tamie L; Lacefield, James C

2016-07-21

Plane-wave imaging is desirable for its ability to achieve high frame rates, allowing the capture of fast dynamic events and continuous Doppler data. In most implementations of plane-wave imaging, multiple low-resolution images from different plane wave tilt angles are compounded to form a single high-resolution image, thereby reducing the frame rate. Compounding improves the lateral beam profile in the high-resolution image, but it also acts as a low-pass filter in slow time that causes attenuation and aliasing of signals with high Doppler shifts. This paper introduces a spread-spectrum color Doppler imaging method that produces high-resolution images without the use of compounding, thereby eliminating the tradeoff between beam quality, maximum unaliased Doppler frequency, and frame rate. The method uses a long, random sequence of transmit angles rather than a linear sweep of plane wave directions. The random angle sequence randomizes the phase of off-focus (clutter) signals, thereby spreading the clutter power in the Doppler spectrum, while keeping the spectrum of the in-focus signal intact. The ensemble of randomly tilted low-resolution frames also acts as the Doppler ensemble, so it can be much longer than a conventional linear sweep, thereby improving beam formation while also making the slow-time Doppler sampling frequency equal to the pulse repetition frequency. Experiments performed using a carotid artery phantom with constant flow demonstrate that the spread-spectrum method more accurately measures the parabolic flow profile of the vessel and outperforms conventional plane-wave Doppler in both contrast resolution and estimation of high flow velocities. The spread-spectrum method is expected to be valuable for Doppler applications that require measurement of high velocities at high frame rates.

Local reduction of certain wave operators to one-dimensional form

NASA Technical Reports Server (NTRS)

Roe, Philip

1994-01-01

It is noted that certain common linear wave operators have the property that linear variation of the initial data gives rise to one-dimensional evolution in a plane defined by time and some direction in space. The analysis is given For operators arising in acoustics, electromagnetics, elastodynamics, and an abstract system.

Independent Controls of Differently-Polarized Reflected Waves by Anisotropic Metasurfaces

PubMed Central

Ma, Hui Feng; Wang, Gui Zhen; Kong, Gu Sheng; Cui, Tie Jun

2015-01-01

We propose a kind of anisotropic planar metasurface, which has capacity to manipulate the orthogonally-polarized electromagnetic waves independently in the reflection mode. The metasurface is composed of orthogonally I-shaped structures and a metal-grounded plane spaced by a dielectric isolator, with the thickness of about 1/15 wavelength. The normally incident linear-polarized waves will be totally reflected by the metal plane, but the reflected phases of x- and y-polarized waves can be controlled independently by the orthogonally I-shaped structures. Based on this principle, we design four functional devices using the anisotropic metasurfaces to realize polarization beam splitting, beam deflection, and linear-to-circular polarization conversion with a deflection angle, respectively. Good performances have been observed from both simulation and measurement results, which show good capacity of the anisotropic metasurfaces to manipulate the x- and y-polarized reflected waves independently. PMID:25873323

A comparative numerical analysis of linear and nonlinear aerodynamic sound generation by vortex disturbances in homentropic constant shear flows

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hau, Jan-Niklas, E-mail: hau@fdy.tu-darmstadt.de; Oberlack, Martin; GSC CE, Technische Universität Darmstadt, Dolivostraße 15, 64293 Darmstadt

2015-12-15

Aerodynamic sound generation in shear flows is investigated in the light of the breakthrough in hydrodynamics stability theory in the 1990s, where generic phenomena of non-normal shear flow systems were understood. By applying the thereby emerged short-time/non-modal approach, the sole linear mechanism of wave generation by vortices in shear flows was captured [G. D. Chagelishvili, A. Tevzadze, G. Bodo, and S. S. Moiseev, “Linear mechanism of wave emergence from vortices in smooth shear flows,” Phys. Rev. Lett. 79, 3178-3181 (1997); B. F. Farrell and P. J. Ioannou, “Transient and asymptotic growth of two-dimensional perturbations in viscous compressible shear flow,” Phys.more » Fluids 12, 3021-3028 (2000); N. A. Bakas, “Mechanism underlying transient growth of planar perturbations in unbounded compressible shear flow,” J. Fluid Mech. 639, 479-507 (2009); and G. Favraud and V. Pagneux, “Superadiabatic evolution of acoustic and vorticity perturbations in Couette flow,” Phys. Rev. E 89, 033012 (2014)]. Its source is the non-normality induced linear mode-coupling, which becomes efficient at moderate Mach numbers that is defined for each perturbation harmonic as the ratio of the shear rate to its characteristic frequency. Based on the results by the non-modal approach, we investigate a two-dimensional homentropic constant shear flow and focus on the dynamical characteristics in the wavenumber plane. This allows to separate from each other the participants of the dynamical processes — vortex and wave modes — and to estimate the efficacy of the process of linear wave-generation. This process is analyzed and visualized on the example of a packet of vortex modes, localized in both, spectral and physical, planes. Further, by employing direct numerical simulations, the wave generation by chaotically distributed vortex modes is analyzed and the involved linear and nonlinear processes are identified. The generated acoustic field is anisotropic in the wavenumber plane, which results in highly directional linear sound radiation, whereas the nonlinearly generated waves are almost omni-directional. As part of this analysis, we compare the effectiveness of the linear and nonlinear mechanisms of wave generation within the range of validity of the rapid distortion theory and show the dominance of the linear aerodynamic sound generation. Finally, topological differences between the linear source term of the acoustic analogy equation and of the anisotropic non-normality induced linear mechanism of wave generation are found.« less

The Shock and Vibration Digest. Volume 16, Number 11

DTIC Science & Technology

1984-11-01

wave [19], a secular equation for Rayleigh waves on ing, seismic risk, and related problems are discussed. the surface of an anisotropic half-space...waves in an !so- tive equation of an elastic-plastic rack medium was....... tropic linear elastic half-space with plane material used; the coefficient...pair of semi-linear hyperbolic partial differential -- " Conditions under which the equations of motion equations governing slow variations in amplitude

Half-Metallic Ferromagnetism and Stability of Transition Metal Pnictides and Chalcogenides

NASA Astrophysics Data System (ADS)

Liu, Bang-Gui

It is highly desirable to explore robust half-metallic ferromagnetic materials compatible with important semiconductors for spintronic applications. A state-of-the-art full potential augmented plane wave method within the densityfunctional theory is reliable enough for this purpose. In this chapter we review theoretical research on half-metallic ferromagnetism and structural stability of transition metal pnictides and chalcogenides. We show that some zincblende transition metal pnictides are half-metallic and the half-metallic gap can be fairly wide, which is consistent with experiment. Systematic calculations reveal that zincblende phases of CrTe, CrSe, and VTe are excellent half-metallic ferromagnets. These three materials have wide half-metallic gaps, are low in total energy with respect to the corresponding ground-state phases, and, importantly, are structurally stable. Halfmetallic ferromagnetism is also found in wurtzite transition metal pnictides and chalcogenides and in transition-metal doped semiconductors as well as deformed structures. Some of these half-metallic materials could be grown epitaxially in the form of ultrathin .lms or layers suitable for real spintronic applications.

Cu substituted CeCo 5 : New optimal permanent magnetic material with reduced criticality

DOE PAGES

Chouhan, Rajiv K.; Paudyal, D.

2017-06-26

A comprehensive theoretical prediction using a mechanism of site substitution confirms the crucial role of Cu in enhancing the capabilities of CeCo 5 as a competitive magnet with its known high coercivity. A remarkable enhancement of magnetic anisotropy energy (MAE) of 3.09 meV/f.u. and 2.94 meV/f.u. without significant decrease of magnetic moment is found for 10% and 5% Cu substitution at 2c sites of the hexagonal lattice. Our calculations predict the increment of coercivity and magnetocrystalline anisotropy (1.6 times) compared to pristine CeCo 5. Furthermore, the exceptional enhancement in MAE is due to the formation of asymmetric charge hybridization amongmore » the Cu (2c) and Co (both 2c and 3g) sites along the uniaxial direction. Because of this asymmetric charge distribution environment, the intrinsic behavior of Ce adjacent to Cu changes abruptly making them more uniaxial and magnetically enhanced creating mixed valence states. For our calculations, we have employed the full-potential augmented plane wave method in conjunction with spin orbit coupling.« less

Orbital dependent functionals: An atom projector augmented wave method implementation

NASA Astrophysics Data System (ADS)

Xu, Xiao

This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.

Wave scattering of complex local site in a layered half-space by using a multidomain IBEM: incident plane SH waves

NASA Astrophysics Data System (ADS)

Ba, Zhenning; Yin, Xiao

2016-06-01

A multidomain indirect boundary element method (IBEM) is proposed to study the wave scattering of plane SH waves by complex local site in a layered half-space. The new method, using both the full-space and layered half-space Green's functions as its fundamental solutions can also be regarded as a coupled method of the full-space IBEM and half-space IBEM. First, the whole model is decomposed into independent closed regions and an opened layered half-space region with all of the irregular interfaces; then, fictitious uniformly distributed loads are applied separately on the boundaries of each region, and scattered fields of the closed regions and the opened layered half-space region are constructed by calculating the full-space and layered half-space Green's functions, respectively; finally, all of the regions are assembled to establish the linear algebraic system that arises from discretization. The densities of the distributed loads are determined directly by solving the algebraic system. The accuracy and capability of the new approach are verified extensively by comparing its results with those of published approaches for a class of hills, valleys and embedded inclusions. And the capability of the new method is further displayed when it is used to investigate a hill-triple layered valley-hill coupled topography in a multilayered half-space. All of the numerical calculations presented in this paper demonstrate that the new method is very suitable for solving multidomain coupled multilayered wave scattering problems with the merits of high accuracy and representing the scattered fields in different kinds of regions more reasonably and flexibly.

Band-gap engineering of La1-x Nd x AlO3 (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

NASA Astrophysics Data System (ADS)

Sandeep; D, P. Rai; A, Shankar; M, P. Ghimire; Anup Pradhan, Sakhya; T, P. Sinha; R, Khenata; S, Bin Omran; R, K. Thapa

2016-06-01

The structural, electronic, and magnetic properties of the Nd-doped Rare earth aluminate, La1-x Nd x AlO3 (x = 0% to 100%) alloys are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The effects of the Nd substitution in LaAlO3 are studied using the supercell calculations. The computed electronic structure with the modified Becke-Johnson (mBJ) potential based approximation indicates that the La1-x Nd x AlO3 alloys may possess half-metallic (HM) behaviors when doped with Nd of a finite density of states at the Fermi level (E F). The direct and indirect band gaps are studied each as a function of x which is the concentration of Nd-doped LaAlO3. The calculated magnetic moments in the La1-x Nd x AlO3 alloys are found to arise mainly from the Nd-4f state. A probable half-metallic nature is suggested for each of these systems with supportive integral magnetic moments and highly spin-polarized electronic structures in these doped systems at E F. The observed decrease of the band gap with the increase in the concentration of Nd doping in LaAlO3 is a suitable technique for harnessing useful spintronic and magnetic devices. Project supported by the DST-SERB, Dy (Grant No. SERB/3586/2013-14), the UGCBSR, FRPS (Grant No. F.30-52/2014), the UGC (New Delhi, India) Inspire Fellowship DST (India), and the Deanship of Scientific Research at King Saud University (Grant No. RPG-VPP-088). M P Ghimire thanks the Alexander von Humboldt Foundation, Germany for the financial support.

Electronic structure investigation of MoS2 and MoSe2 using angle-resolved photoemission spectroscopy and ab initio band structure studies.

PubMed

Mahatha, S K; Patel, K D; Menon, Krishnakumar S R

2012-11-28

Angle-resolved photoemission spectroscopy (ARPES) and ab initio band structure calculations have been used to study the detailed valence band structure of molybdenite, MoS(2) and MoSe(2). The experimental band structure obtained from ARPES has been found to be in good agreement with the theoretical calculations performed using the linear augmented plane wave (LAPW) method. In going from MoS(2) to MoSe(2), the dispersion of the valence bands decreases along both k(parallel) and k(perpendicular), revealing the increased two-dimensional character which is attributed to the increasing interlayer distance or c/a ratio in these compounds. The width of the valence band and the band gap are also found to decrease, whereas the valence band maxima shift towards the higher binding energy from MoS(2) to MoSe(2).

Absence of metastable states in strained monoatomic cubic crystals.

NASA Astrophysics Data System (ADS)

Aguayo, Aarón; Mehl, Michael L.; de Coss, Romeo

2005-03-01

The Bain path distortion of a metal with an fcc (bcc) ground state toward the bcc (fcc) structure initially requires an increase in energy, but at some point along the Bain path the energy will again decrease until a local minimum is reached. We have studied the tetragonal distortion (Bain path) of monoatomic cubic crystals, using a combination of parametrized tight-binding and first-principles linearized augmented plane wave calculations. We show that this local minimum is unstable with respect to an elastic distortion, except in the rare case that the minimum is at the bcc (fcc) point on the Bain path. This shows that body-centered-tetragonal phases of these materials, which have been seen in epitaxially grown thin films, must be stabilized by the substrate and cannot be freestanding films. This work was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

The elliptical Gaussian wave transformation due to diffraction by an elliptical hologram

NASA Astrophysics Data System (ADS)

Janicijevic, L.

1985-03-01

Realized as an interferogram of a spherical and a cylindrical wave, the elliptical hologram is treated as a plane diffracting grating which produces Fresnel diffraction of a simple astigmatic Gaussian incident wave. It is shown that if the principal axes of the incident beam coincide with the principal axes of the hologram, the diffracted wave field is composed of three different astigmatic Gaussian waves, with their waists situated in parallel but distinct planes. The diffraction pattern, observed on a transverse screen, is the result of the interference of the three diffracted wave components. It consists of three systems of overlapped second-order curves, whose shape depends on the distance of the observation screen from the hologram, as well as on the parameters of the incident wave beam and the hologram. The results are specialized for gratings in the form of circular and linear holograms and for the case of a stigmatic Gaussian incident wave, as well as for the normal plane-wave incidence on the three mentioned types of hologram.

Torsional Alfvén Waves in a Dipolar Magnetic Field

NASA Astrophysics Data System (ADS)

Nataf, H. C.; Tigrine, Z.; Cardin, P.; Schaeffer, N.

2017-12-01

The discovery of torsional Alfvén waves in the Earth's core (Gillet et al, 2010) is a strong motivation for investigating the properties of these waves. Here, we report on the first experimental study of such waves. Alfvén waves are difficult to excite and observe in liquid metals because of their high magnetic diffusivity. Nevertheless, we obtained clear signatures of such diffusive waves in our DTS experiment. In this setup, some 40 liters of liquid sodium are contained between a ro = 210 mm-radius stainless steel outer shell, and a ri = 74 mm-radius copper inner sphere. Both spherical boundaries can rotate independently around a common vertical axis. The inner sphere shells a strong permanent magnet, which produces a nearly dipolar magnetic field whose intensity falls from 175 mT at ri to 8 mT at ro in the equatorial plane. We excite Alfvén waves in the liquid sodium by applying a sudden jerk of the inner sphere. To study the effect of global rotation, which leads to the formation of geostrophic torsional Alfvén waves, we spin the experiment at rotation rates fo = fi up to 15 Hz. The Alfvén wave produces a clear azimuthal magnetic signal on magnetometers installed in a sleeve inside the fluid. We also probe the associated azimuthal velocity field using ultrasound Doppler velocimetry. Electric potentials at the surface of the outer sphere turn out to be very revealing as well. In parallel, we use the XSHELLS magnetohydrodynamics spherical code to model torsional Alfvén waves in the experimental conditions, and beyond. We explore both linear and non-linear regimes. We observe a strong excitation of inertial waves in the equatorial plane, where the wave transits from a region of strong magnetic field to a region dominated by rotation (see figure of meridian map of azimuthal velocity). These novel observations should help deciphering the dynamics of Alfvén waves in planetary cores.

Ab initio calculation of transport properties between PbSe quantum dots facets with iodide ligands

NASA Astrophysics Data System (ADS)

Wang, B.; Patterson, R.; Chen, W.; Zhang, Z.; Yang, J.; Huang, S.; Shrestha, S.; Conibeer, G.

2018-01-01

The transport properties between Lead Selenide (PbSe) quantum dots decorated with iodide ligands has been studied using density functional theory (DFT). Quantum conductance at each selected energy levels has been calculated along with total density of states and projected density of states. The DFT calculation is carried on using a grid-based planar augmented wave (GPAW) code incorporated with the linear combination of atomic orbital (LCAO) mode and Perdew Burke Ernzerhof (PBE) exchange-correlation functional. Three iodide ligand attached low index facets including (001), (011), (111) are investigated in this work. P-orbital of iodide ligand majorly contributes to density of state (DOS) at near top valence band resulting a significant quantum conductance, whereas DOS of Pb p-orbital shows minor influence. Various values of quantum conductance observed along different planes are possibly reasoned from a combined effect electrical field over topmost surface and total distance between adjacent facets. Ligands attached to (001) and (011) planes possess similar bond length whereas it is significantly shortened in (111) plane, whereas transport between (011) has an overall low value due to newly formed electric field. On the other hand, (111) plane with a net surface dipole perpendicular to surface layers leading to stronger electron coupling suggests an apparent increase of transport probability. Apart from previously mentioned, the maximum transport energy levels located several eVs (1 2 eVs) from the edge of valence band top.

Nonreciprocal acoustics and dynamics in the in-plane oscillations of a geometrically nonlinear lattice.

PubMed

Zhang, Zhen; Koroleva, I; Manevitch, L I; Bergman, L A; Vakakis, A F

2016-09-01

We study the dynamics and acoustics of a nonlinear lattice with fixed boundary conditions composed of a finite number of particles coupled by linear springs, undergoing in-plane oscillations. The source of the strongly nonlinearity of this lattice is geometric effects generated by the in-plane stretching of the coupling linear springs. It has been shown that in the limit of low energy the lattice gives rise to a strongly nonlinear acoustic vacuum, which is a medium with zero speed of sound as defined in classical acoustics. The acoustic vacuum possesses strongly nonlocal coupling effects and an orthogonal set of nonlinear standing waves [or nonlinear normal modes (NNMs)] with mode shapes identical to those of the corresponding linear lattice; in contrast to the linear case, however, all NNMs except the one with the highest wavelength are unstable. In addition, the lattice supports two types of waves, namely, nearly linear sound waves (termed "L waves") corresponding to predominantly axial oscillations of the particles and strongly nonlinear localized propagating pulses (termed "NL pulses") corresponding to predominantly transverse oscillating wave packets of the particles with localized envelopes. We show the existence of nonlinear nonreciprocity phenomena in the dynamics and acoustics of the lattice. Two opposite cases are examined in the limit of low energy. The first gives rise to nonreciprocal dynamics and corresponds to collective, spatially extended transverse loading of the lattice leading to the excitation of individual, predominantly transverse NNMs, whereas the second case gives rise to nonreciprocal acoutics by considering the response of the lattice to spatially localized, transverse impulse or displacement excitations. We demonstrate intense and recurring energy exchanges between a directly excited NNM and other NNMs with higher wave numbers, so that nonreciprocal energy exchanges from small-to-large wave numbers are established. Moreover, we show the existence of nonreciprocal wave interaction phenomena in the form of irreversible targeted energy transfers from L waves to NL pulses during collisions of these two types of waves. Additional nonreciprocal acoustics are found in the form of complex "cascading processes, as well as nonreciprocal interactions between L waves and stationary discrete breathers. The computational studies confirm the theoretically predicted transition of the lattice dynamics to a low-energy state of nonlinear acoustic vacum with strong nonlocality.

Quantum phase transitions and phase diagram for a one-dimensional p-wave superconductor with an incommensurate potential.

PubMed

Cai, X

2014-04-16

The effect of the incommensurate potential is studied for the one-dimensional p-wave superconductor. It is determined by analyzing various properties, such as the superconducting gap, the long-range order of the correlation function, the inverse participation ratio and the Z2 topological invariant, etc. In particular, two important aspects of the effect are investigated: (1) as disorder, the incommensurate potential destroys the superconductivity and drives the system into the Anderson localized phase; (2) as a quasi-periodic potential, the incommensurate potential causes band splitting and turns the system with certain chemical potential into the band insulator phase. A full phase diagram is also presented in the chemical potential-incommensurate potential strength plane.

Optimal design of nanoplasmonic materials using genetic algorithms as a multiparameter optimization tool.

PubMed

Yelk, Joseph; Sukharev, Maxim; Seideman, Tamar

2008-08-14

An optimal control approach based on multiple parameter genetic algorithms is applied to the design of plasmonic nanoconstructs with predetermined optical properties and functionalities. We first develop nanoscale metallic lenses that focus an incident plane wave onto a prespecified, spatially confined spot. Our results illustrate the mechanism of energy flow through wires and cavities. Next we design a periodic array of silver particles to modify the polarization of an incident, linearly polarized plane wave in a desired fashion while localizing the light in space. The results provide insight into the structural features that determine the birefringence properties of metal nanoparticles and their arrays. Of the variety of potential applications that may be envisioned, we note the design of nanoscale light sources with controllable coherence and polarization properties that could serve for coherent control of molecular, electronic, or electromechanical dynamics in the nanoscale.

Structure and Magnetic Properties in Ruthenium-Based Full-Heusler Alloys: AB INITIO Calculations

NASA Astrophysics Data System (ADS)

Bahlouli, S.; Aarizou, Z.; Elchikh, M.

2013-12-01

In this paper, we present ab initio calculations within density functional theory (DFT) to investigate structure, electronic and magnetic properties of Ru2CrZ (Z = Si, Ge and Sn) full-Heusler alloys. We have used the developed full-potential linearized muffin tin orbitals (FP-LMTO) based on the local spin density approximation (LSDA) with the PLane Wave expansion (PLW). In particular, we found that these Ruthenium-based Heusler alloys have the antiferromagnetic (AFM) type II as ground state. Then, we studied and discussed the magnetic properties belonging to our different magnetic structures: AFM type II, AFM type I and ferromagnetic (FM) phase. We also found that Ru2CrSi and Ru2CrGe exhibit a semiconducting behavior whereas Ru2CrSn has a semimetallic-like behavior as it is experimentally found. We made an estimation of Néel temperatures (TN) in the framework of the mean-field theory and used the energy differences approach to deduce the relevant short-range nearest-neighbor (J1) and next-nearest-neighbor (J2) interactions. The calculated TN are somewhat overestimated to the available experimental ones.

Determination of NMR chemical shifts for cholesterol crystals from first-principles

NASA Astrophysics Data System (ADS)

Kucukbenli, Emine; de Gironcoli, Stefano

2011-03-01

Solid State Nuclear Magnetic Resonance (NMR) is a powerful tool in crystallography when combined with theoretical predictions. So far, empirical calculations of spectra have been employed for an unambiguous identification. However, many complex systems are outside the scope of these methods. Our implementation of ultrasoft and projector augmented wave pseudopotentials within ab initio gauge including projector augmented plane wave (GIPAW) method in Quantum Espresso simulation package allows affordable calculations of NMR spectra for systems of thousands of electrons. We report here the first ab initio determination of NMR spectra for several crystal structures of cholesterol. Cholesterol crystals, the main component of human gallstones, are of interest to medical research as their structural properties can shed light on the pathologies of gallbladder. With our application we show that ab initio calculations can be employed to aid NMR crystallography.

Beam steering for virtual/augmented reality displays with a cycloidal diffractive waveplate.

PubMed

Chen, Haiwei; Weng, Yishi; Xu, Daming; Tabiryan, Nelson V; Wu, Shin-Tson

2016-04-04

We proposed a switchable beam steering device with cycloidal diffractive waveplate (CDW) for eye tracking in a virtual reality (VR) or augmented reality (AR) display system. Such a CDW diffracts the incident circularly polarized light to the first order with over 95% efficiency. To convert the input linearly polarized light to right-handed or left-handed circular polarization, we developed a broadband polarization switch consisting of a twisted nematic liquid crystal cell and an achromatic quarter-wave retardation film. By cascading 2-3 CDWs together, multiple diffraction angles can be achieved. To suppress the color dispersion, we proposed two approaches to obtain the same diffraction angle for red, green, and blue LEDs-based full color displays. Our device exhibits several advantages, such as high diffraction efficiency, fast response time, low power consumption, and low cost. It holds promise for the emerging VR/AR displays.

Generation of remote adaptive torsional shear waves with an octagonal phased array to enhance displacements and reduce variability of shear wave speeds: comparison with quasi-plane shear wavefronts.

PubMed

Ouared, Abderrahmane; Montagnon, Emmanuel; Cloutier, Guy

2015-10-21

A method based on adaptive torsional shear waves (ATSW) is proposed to overcome the strong attenuation of shear waves generated by a radiation force in dynamic elastography. During the inward propagation of ATSW, the magnitude of displacements is enhanced due to the convergence of shear waves and constructive interferences. The proposed method consists in generating ATSW fields from the combination of quasi-plane shear wavefronts by considering a linear superposition of displacement maps. Adaptive torsional shear waves were experimentally generated in homogeneous and heterogeneous tissue mimicking phantoms, and compared to quasi-plane shear wave propagations. Results demonstrated that displacement magnitudes by ATSW could be up to 3 times higher than those obtained with quasi-plane shear waves, that the variability of shear wave speeds was reduced, and that the signal-to-noise ratio of displacements was improved. It was also observed that ATSW could cause mechanical inclusions to resonate in heterogeneous phantoms, which further increased the displacement contrast between the inclusion and the surrounding medium. This method opens a way for the development of new noninvasive tissue characterization strategies based on ATSW in the framework of our previously reported shear wave induced resonance elastography (SWIRE) method proposed for breast cancer diagnosis.

The thermoelectric properties of bulk crystalline n- and p-type Mg2Si prepared by the vertical Bridgman method

NASA Astrophysics Data System (ADS)

Akasaka, Masayasu; Iida, Tsutomu; Matsumoto, Atsunobu; Yamanaka, Kohei; Takanashi, Yoshifumi; Imai, Tomohiro; Hamada, Noriaki

2008-07-01

Bulk Mg2Si crystals were grown using the vertical Bridgman melt growth method. The n-type and p-type dopants, bismuth (Bi) and silver (Ag), respectively, were incorporated during the growth. X-ray powder diffraction analysis revealed clear peaks of Mg2Si with no peaks associated with the metallic Mg and Si phases. Residual impurities and process induced contaminants were investigated by using glow discharge mass spectrometry (GDMS). A comparison between the results of GDMS and Hall effect measurements indicated that electrical activation of the Bi doping in the Mg2Si was sufficient, while activation of the Ag doping was relatively smaller. It was shown that an undoped n-type specimen contained a certain amount of aluminum (Al), which was due either to residual impurities in the Mg source or the incorporation of process-induced impurities. Thermoelectric properties such as the Seebeck coefficient and the electrical and thermal conductivities were measured as a function of temperature up to 850 K. The dimensionless figures of merit for Bi-doped and Ag-doped samples were 0.65 at 840 K and 0.1 at 566 K, respectively. Temperature dependence of the observed Seebeck coefficient was fitted well by the two-carrier model. The first-principles calculations were carried out by using the all-electron band-structure calculation package (ABCAP) in which the full-potential linearized augmented-plane-wave method was employed. The ABCAP calculation adequately presents characteristics of the Seebeck coefficients for the undoped and heavily Bi-doped samples over the whole measured temperature range from room temperature to 850 K. The agreement between the theory and the experiment is poorer for the Ag-doped p-type samples.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aliev, Ziya S., E-mail: ziyasaliev@gmail.com; Institute of Physics, ANAS, H.Javid ave. 131, AZ1143 Baku; Donostia International Physics Center

Single crystals of the ternary copper compounds CuTlS and CuTlSe have been successfully grown from stoichiometric melt by using vertical Bridgman-Stockbarger method. The crystal structure of the both compounds has been determined by powder and single crystal X-Ray diffraction. They crystallize in the PbFCl structure type with two formula units in the tetragonal system, space group P4/nmm, a=3.922(2); c=8.123(6); Z=2 and a=4.087(6); c=8.195(19) Å; Z=2, respectively. The band structure of the reported compounds has been analyzed by means of full-potential linearized augmented plane-wave (FLAPW) method based on the density functional theory (DFT). Both compounds have similar band structures and aremore » narrow-gap semiconductors with indirect band gap. The resistivity measurements agree with a semiconductor behavior although anomalies are observed at low temperature. - Graphical abstract: The crystal structures of CuTl and CuTlSe are isostructural with the PbFCl-type and the superconductor LiFeAs-type tetragonal structure. The band structure calculations confirmed that they are narrow-gap semiconductors with indirect band gaps of 0.326 and 0.083 eV. The resistivity measurements, although confirming the semiconducting behavior of both compounds exhibit unusual anomalies at low temperatures. - Highlights: • Single crystals of CuTlS and CuTlSe have been successfully grown by Bridgman-Stockbarger method. • The crystal structure of the both compounds has been determined by single crystal XRD. • The band structure of the both compounds has been analyzed based on the density functional theory (DFT). • The resistivity measurements have been carried out from room temperature down to 10 K.« less

Yb5Ga2Sb6: a mixed valent and narrow-band gap material in the RE5M2X6 family.

PubMed

Subbarao, Udumula; Sarkar, Sumanta; Gudelli, Vijay Kumar; Kanchana, V; Vaitheeswaran, G; Peter, Sebastian C

2013-12-02

A new compound Yb5Ga2Sb6 was synthesized by the metal flux technique as well as high frequency induction heating. Yb5Ga2Sb6 crystallizes in the orthorhombic space group Pbam (no. 55), in the Ba5Al2Bi6 structure type, with a unit cell of a = 7.2769(2) Å, b = 22.9102(5) Å, c = 4.3984(14) Å, and Z = 2. Yb5Ga2Sb6 has an anisotropic structure with infinite anionic double chains (Ga2Sb6)(10-) cross-linked by Yb(2+) and Yb(3+) ions. Each single chain is made of corner-sharing GaSb4 tetrahedra. Two such chains are bridged by Sb2 groups to form double chains of 1/∞ [Ga2Sb6(10-)]. The compound satisfies the classical Zintl-Klemm concept and is a narrow band gap semiconductor with an energy gap of around 0.36 eV calculated from the electrical resistivity data corroborating with the experimental absorption studies in the IR region (0.3 eV). Magnetic measurements suggest Yb atoms in Yb5Ga2Sb6 exist in the mixed valent state. Temperature dependent magnetic susceptibility data follows the Curie-Weiss behavior above 100 K and no magnetic ordering was observed down to 2 K. Experiments are accompanied by all electron full-potential linear augmented plane wave (FP-LAPW) calculations based on density functional theory to calculate the electronic structure and density of states. The calculated band structure shows a weak overlap of valence band and conduction band resulting in a pseudo gap in the density of states revealing semimetallic character.

A first principles study of the electronic structure, elastic and thermal properties of UB2

NASA Astrophysics Data System (ADS)

Jossou, Ericmoore; Malakkal, Linu; Szpunar, Barbara; Oladimeji, Dotun; Szpunar, Jerzy A.

2017-07-01

Uranium diboride (UB2) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB2 towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB2, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB2 structure respectively. The electronic structure of UB2 was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (kL) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (kel) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along 'a' and 'c' axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB2.

Adsorption and dissociation of molecular hydrogen on the (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, P. P.; Ray, A. K.

2009-01-01

Hydrogen molecule adsorption on the (0001) surface of double hexagonal packed americium has been studied in detail within the framework of density functional theory using a full-potential all-electron linearized augmented plane wave plus local orbitals method (FP-L/APW+lo). Weak molecular hydrogen adsorptions were observed. Adsorption energies were optimized with respect to the distance of the adsorbates from the surface for three approach positions at three adsorption sites, namely t1 (one-fold top), b2 (two-fold bridge), and h3 (three-fold hollow) sites. Adsorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The most stable configuration corresponds to a horizontal adsorption with the molecular approach being perpendicular to a lattice vector. The surface coverage is equivalent to one-fourth of a monolayer (ML), with the adsorption energies at the NSOC and SOC theoretical levels being 0.0997 eV and 0.1022 eV, respectively. The respective distance of the hydrogen molecule from the surface and hydrogen-hydrogen distance was found to be 2.645 Å and 0.789 Å, respectively. The work functions decreased and the net magnetic moments remained almost unchanged in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The adsorbate-substrate interactions have been analyzed in detail using the partial charges inside the muffin-tin spheres, difference charge density distributions, and the local density of states. The effects of adsorption on the Am 5f electron localization-delocalization characteristics have been discussed. Reaction barrier for the dissociation of hydrogen molecule has been presented.

Calculation of Electronic and Optical Properties of AgGaO2 Polymorphs Using Many-Body Approaches

NASA Astrophysics Data System (ADS)

Dadsetani, Mehrdad; Nejatipour, Reihan

2018-02-01

Ab initio calculations based on many-body perturbation theory have been used to study the electronic and optical properties of AgGaO2 in rhombohedral, hexagonal, and orthorhombic phases. GW calculations showed that AgGaO2 is an indirect-bandgap semiconductor in all three phases with energy bandgap of 2.35 eV, 2.23 eV, and 2.07 eV, in good agreement with available experimental values. By solving the Bethe-Salpeter equation (BSE) using the full potential linearized augmented plane wave basis, optical properties of the AgGaO2 polymorphs were calculated and compared with those obtained using the GW-corrected random phase approximation (RPA) and with existing experimental data. Strong anisotropy in the optical absorption spectra was observed, and the excitonic structures which were absent in the RPA calculations were reproduced in GWBSE calculations, in good agreement with the optical absorption spectrum of the rhombohedral phase. While modifying peak positions and intensities of the absorption spectra, the GWBSE gave rise to the redistribution of oscillator strengths. In comparison with the z-polarized response, excitonic effects in the x-polarized response were dominant. In the x- (and y-) polarized responses of r- and h-AgGaO2, spectral features and excitonic effects occur at the lower energies, but in the case of o-AgGaO2, the spectral structures of the z-polarized response occur at lower energies. In addition, the low-energy loss functions of AgGaO2 were calculated and compared using the GWBSE approach. Spectral features in the energy loss function components near the bandgap region were attributed to corresponding excitonic structures in the imaginary part of the dielectric function.

First-principles calculations of two cubic fluoropervskite compounds: RbFeF3 and RbNiF3

NASA Astrophysics Data System (ADS)

Mubarak, A. A.; Al-Omari, Saleh

2015-05-01

We present first-principles calculations of the structural, elastic, electronic, magnetic and optical properties for RbFeF3 and RbNiF3. The full-potential linear augmented plan wave (FP-LAPW) method within the density functional theory was utilized to perform the present calculations. We employed the generalized gradient approximation as exchange-correlation potential. It was found that the calculated analytical lattice parameters agree with previous studies. The analysis of elastic constants showed that the present compounds are elastically stable and anisotropic. Moreover, both compounds are classified as a ductile compound. The calculations of the band structure and density functional theory revealed that the RbFeF3 compound has a half-metallic behavior while the RbNiF3 compound has a semiconductor behavior with indirect (M-Γ) band gap. The ferromagnetic behavior was studied for both compounds. The optical properties were calculated for the radiation of up to 40 eV. A beneficial optics technology is predicted as revealed from the optical spectra.

Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations

NASA Astrophysics Data System (ADS)

Al-Saidi, W. A.; Walter, E. J.; Rappe, A. M.

2008-02-01

We report Hartree-Fock (HF)-based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis; the optimized pseudopotential method [A. M. Rappe , Phys. Rev. B 41, 1227 (1990)] improves plane-wave convergence. Norm-conserving HF pseudopotentials are found to develop long-range non-Coulombic behavior which does not decay faster than 1/r , and is nonlocal. This behavior, which stems from the nonlocality of the exchange potential, is remedied using a recently developed self-consistent procedure [J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005)]. The resulting pseudopotentials slightly violate the norm conservation of the core charge. We calculated several atomic properties using these pseudopotentials, and the results are in good agreement with all-electron HF values. The dissociation energies, equilibrium bond lengths, and frequencies of vibration of several dimers obtained with these HF pseudopotentials and plane waves are also in good agreement with all-electron results.

Reappraisal of the corticothalamic and thalamocortical interactions that contribute to the augmenting response in the rat.

PubMed

Mishima, K; Ohta, M

1992-01-01

In urethane-anesthetized rats, low frequency electrical stimulation of the thalamic radiation (TR) evoked an augmenting response in the somatosensory cortex (SCx) which was followed by rhythmic slow waves. The augmenting response mainly consists of the incremental secondary response (II-response). Simultaneously, augmentation also occurs in the ventrobasal nucleus of thalamus (VB) on the late component responses, C- and D-waves, to TR stimulation. The latencies of these augmented responses were shorter for the C-wave and the accompanying unit discharges in the VB relay neurons than for the D-wave and the II-response. We hypothesized that the thalamo-cortico-thalamic reverberating circuit was crucial in generating the augmenting response in the SCx. To test this hypothesis, an attempt was made to block temporarily the corticothalamic glutamatergic transmission by means of microinjections of kynurenate (KYN), an antagonist of glutamate, into the VB with a dose of more than 2 mM. This local procedure blocked all of the augmenting phenomena completely with a full recovery after the duration that depended on the dose of KYN. Besides, in the stage of complete blocking of the II-response to the test TR stimuli, the augmentation was able to be restored by adding a short train of high frequency TR stimuli that mimicked a burst discharge of VB relay neurons. These results in support of the hypothesis would reappraise the functional significance of the reverberating circuit in augmentation that has recently been controversial.

The interaction between a propagating coastal vortex and topographic waves

NASA Astrophysics Data System (ADS)

Parry, Simon Wyn

This thesis investigates the motion of a point vortex near coastal topography in a rotating frame of reference at constant latitude (f-plane) in the linear and weakly nonlinear limits. Topography is considered in the form of an infinitely long escarpment running parallel to a wall. The vortex motion and topographic waves are governed by the conservation of quasi-geostrophic potential vorticity in shallow water, from which a nonlinear system of equations is derived. First the linear limit is studied for three cases; a weak vortex on- and off-shelf and a weak vortex close to the wall. For the first two cases it is shown that to leading order the vortex motion is stationary and a solution for the topographic waves at the escarpment can be found in terms of Fourier integrals. For a weak vortex close to a wall, the leading order solution is a steadily propagating vortex with a topographic wavetrain at the step. Numerical results for the higher order interactions are also presented and explained in terms of conservation of momentum in the along-shore direction. For the second case a resonant interaction between the vortex and the waves occurs when the vortex speed is equal to the maximum group velocity of the waves and the linear response becomes unbounded at large times. Thus it becomes necessary to examine the weakly nonlinear near-resonant case. Using a long wave approximation a nonlinear evolution equation for the interface separating the two regions of differing relative potential vorticity is derived and has similar form to the BDA (Benjamin, Davies, Acrivos 1967) equation. Results for the leading order steadily propagating vortex and for the vortex-wave feedback problem are calculated numerically using spectral multi-step Adams methods.

Physical properties of molybdenum monoboride: Ab-initio study

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-02-01

The Ab initio investigations on structural, electronic, optical and thermal properties of MoB have been reported using full potential linearised-augmented plane wave method within the framework of density functional theory. The exchange and correlation potentials were calculated using the Perdew-Burke-Ernzerhof-Sol generalised gradient approximation. The calculated equilibrium lattice constants and cell volume are in excellent agreement with the experimental results as compared to the available theoretical data. Electronic band structure shows that MoB is metallic in nature. From the partial densities of states of MoB it has been found that major contribution on the Fermi level is due to Mo-4d states. Among the reported optical parameters the large value of reflectivity at low energy shows that MoB can be used as a coating material in IR region. Maximum absorption in extreme UV region shows that it can be used in production of electricity through solar power in space vehicles. Various thermal properties have been calculated in a wide temperature range at high pressures. Change in thermal expansion coefficient with respect to temperature shows that anharmonic effect in MoB is very weak at high temperature. The optical and thermal properties of MoB are presented for the first time in this work.

Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

NASA Astrophysics Data System (ADS)

Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

2015-01-01

Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

Focal mechanism determination of induced micro-earthquakes in reservoir by non linear inversion of amplitudes

NASA Astrophysics Data System (ADS)

Godano, M.; Regnier, M.; Deschamps, A.; Bardainne, T.

2009-04-01

Since these last years, the feasibility of CO2 storage in geological reservoir is carefully investigated. The monitoring of the seismicity (natural or induced by the gas injection) in the reservoir area is crucial for safety concerns. The location of the seismic events provide an imaging of the active structures which can be a potential leakage paths. Besides, the focal mechanism is an other important seismic attribute providing direct informations about the rock fracturing, and indirect information about the state of stress in the reservoir. We address the problem of focal mechanism determination for the micro-earthquakes induced in reservoirs with a potential application to the sites of CO2 storage. We developed a non linear inversion method of P, SV and SH direct waves amplitudes. To solve the inverse problem, we perfected our own simulated annealing algorithm. Our method allows simply determining the fault plane solution (strike, dip and rake of the fault plane) in the case of a double-couple source assumption. More generally, our method allows also determining the full moment tensor in case of non-purely shear source assumption. We searched to quantify the uncertainty associated to the obtained focal mechanisms. We defined three uncertainty causes. The first is related to the convergence process of the inversion, the second is related the amplitude picking error caused by the noise level and the third is related to the event location uncertainty. We performed a series of tests on synthetic data generated in reservoir configuration in order to validate our inversion method.

Type IIB Colliding Plane Waves

NASA Astrophysics Data System (ADS)

Gutperle, M.; Pioline, B.

2003-09-01

Four-dimensional colliding plane wave (CPW) solutions have played an important role in understanding the classical non-linearities of Einstein's equations. In this note, we investigate CPW solutions in 2n+2-dimensional Einstein gravity with a n+1-form flux. By using an isomorphism with the four-dimensional problem, we construct exact solutions analogous to the Szekeres vacuum solution in four dimensions. The higher-dimensional versions of the Khan-Penrose and Bell-Szekeres CPW solutions are studied perturbatively in the vicinity of the light-cone. We find that under small perturbations, a curvature singularity is generically produced, leading to both space-like and time-like singularities. For n = 4, our results pertain to the collision of two ten-dimensional type-IIB Blau-Figueroa o'Farrill-Hull-Papadopoulos plane waves.

Plane wave gravitons, curvature singularities and string physics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brooks, R.

1991-03-21

This paper discusses bounded (compactifying) potentials arising from a conspiracy between plane wave graviton and dilaton condensates. So are string propagation and supersymmetry in spacetimes with curvature singularities.

Particle-in-cell simulations of the lower-hybrid instability driven by an ion-ring distribution

NASA Astrophysics Data System (ADS)

Swanekamp, Stephen; Richardson, Steve; Mithaiwala, Manish; Crabtree, Chris

2013-10-01

Fully electromagnetic particle-in-cell simulations of the excitation of the lower-hybrid mode in a plasma driven by an ion-ring distribution using the Lsp code are presented. At early times the simulations agree with linear theory. The resulting wave evolution and non-linear plasma and ring-ion heating are compared with theoretical models [Mithaiwala et al. 2010; Crabtree et al., this meeting] and previous simulation results [Winske and Daughton, 2012]. 2D simulations show that when the magnetic field is perpendicular to the wave vector, k, the electrostatic potential fluctuations work in conjunction with the applied magnetic field causing a circular electron E ×B drift around a positively charged center. Similar phenomena are observed in 2D simulations of magnetic-field penetration into a spatially inhomogeneous unmagnetized plasma [Richardson et al., this meeting] where circular paramagnetic vortices are formed. These vortices are altered by the addition of a small, in-plane, component of magnetic field which allows electrons to stream along field lines effectively shorting out one component of the electric field. In this case, the vortex structures are no longer circular but elongated along the direction of the in-plane magnetic field component.

Characterization of an acoustic cavitation bubble structure at 230 kHz.

PubMed

Thiemann, Andrea; Nowak, Till; Mettin, Robert; Holsteyns, Frank; Lippert, Alexander

2011-03-01

A generic bubble structure in a 230 kHz ultrasonic field is observed in a partly developed standing wave field in water. It is characterized by high-speed imaging, sonoluminescence recordings, and surface cleaning tests. The structure has two distinct bubble populations. Bigger bubbles (much larger than linear resonance size) group on rings in planes parallel to the transducer surface, apparently in locations of driving pressure minima. They slowly rise in a jittering, but synchronous way, and they can have smaller satellite bubbles, thus resembling the arrays of bubbles observed by Miller [D. Miller, Stable arrays of resonant bubbles in a 1-MHz standing-wave acoustic field, J. Acoust. Soc. Am. 62 (1977) 12]. Smaller bubbles (below and near linear resonance size) show a fast "streamer" motion perpendicular to and away from the transducer surface. While the bigger bubbles do not emit light, the smaller bubbles in the streamers show sonoluminescence when they pass the planes of high driving pressure. Both bubble populations exhibit cleaning potential with respect to micro-particles attached to a glass substrate. The respective mechanisms of particle removal, though, might be different. Copyright © 2010 Elsevier B.V. All rights reserved.

Ab initio full-potential fully relativistic study of atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of δ-Pu

NASA Astrophysics Data System (ADS)

Atta-Fynn, Raymond; Ray, Asok K.

2007-05-01

First-principles total-energy calculations within the framework of generalized gradient approximation to density-functional theory have been performed for atomic carbon, nitrogen, and oxygen chemisorption on the (111) surface of δ-Pu . The full-potential all-electron linearized augmented plane wave plus local orbitals method with the Perdew-Burke-Ernzerhof exchange-correlation functional has been employed. Chemisorption energies have been optimized with respect to the distance of the adatom from the Pu surface for four adsorption sites, namely, the top, bridge, hollow fcc, and hollow hcp sites, with the adlayer structure corresponding to a coverage of 0.50 of a monolayer in all cases. Computations were carried out at two theoretical levels, one without spin-orbit coupling (NSOC) and one with spin-orbit coupling (SOC). For NSOC calculations, the hollow fcc adsorption site was found to be the most stable site for C and N with chemisorption energies of 6.272 and 6.504eV , respectively, while the hollow hcp adsorption site was found to be the most stable site for O with chemisorption energy of 8.025eV . For SOC calculations, the hollow fcc adsorption site was found to be the most stable site in all cases with chemisorption energies for C, N, and O being 6.539, 6.714, and 8.2eV , respectively. The respective distances of the C, N, and O adatoms from the surface were found to be 1.16, 1.08, and 1.25Å . Our calculations indicate that SOC has negligible effect on the chemisorption geometries, but energies with SOC are more stable than the cases with NSOC within a range of 0.05-0.27eV . The work function and net magnetic moments, respectively, increased and decreased in all cases upon chemisorption compared with the bare δ-Pu (111) surface. The partial charges inside the muffin tins, difference charge-density distributions, and the local density of states have been used to analyze the Pu-adatom bond interactions.

Fast computation of the Gauss hypergeometric function with all its parameters complex with application to the Pöschl Teller Ginocchio potential wave functions

NASA Astrophysics Data System (ADS)

Michel, N.; Stoitsov, M. V.

2008-04-01

The fast computation of the Gauss hypergeometric function F12 with all its parameters complex is a difficult task. Although the F12 function verifies numerous analytical properties involving power series expansions whose implementation is apparently immediate, their use is thwarted by instabilities induced by cancellations between very large terms. Furthermore, small areas of the complex plane, in the vicinity of z=e, are inaccessible using F12 power series linear transformations. In order to solve these problems, a generalization of R.C. Forrey's transformation theory has been developed. The latter has been successful in treating the F12 function with real parameters. As in real case transformation theory, the large canceling terms occurring in F12 analytical formulas are rigorously dealt with, but by way of a new method, directly applicable to the complex plane. Taylor series expansions are employed to enter complex areas outside the domain of validity of power series analytical formulas. The proposed algorithm, however, becomes unstable in general when |a|, |b|, |c| are moderate or large. As a physical application, the calculation of the wave functions of the analytical Pöschl-Teller-Ginocchio potential involving F12 evaluations is considered. Program summaryProgram title: hyp_2F1, PTG_wf Catalogue identifier: AEAE_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAE_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 6839 No. of bytes in distributed program, including test data, etc.: 63 334 Distribution format: tar.gz Programming language: C++, Fortran 90 Computer: Intel i686 Operating system: Linux, Windows Word size: 64 bits Classification: 4.7 Nature of problem: The Gauss hypergeometric function F12, with all its parameters complex, is uniquely calculated in the frame of transformation theory with power series summations, thus providing a very fast algorithm. The evaluation of the wave functions of the analytical Pöschl-Teller-Ginocchio potential is treated as a physical application. Solution method: The Gauss hypergeometric function F12 verifies linear transformation formulas allowing consideration of arguments of a small modulus which then can be handled by a power series. They, however, give rise to indeterminate or numerically unstable cases, when b-a and c-a-b are equal or close to integers. They are properly dealt with through analytical manipulations of the Lanczos expression providing the Gamma function. The remaining zones of the complex plane uncovered by transformation formulas are dealt with Taylor expansions of the F12 function around complex points where linear transformations can be employed. The Pöschl-Teller-Ginocchio potential wave functions are calculated directly with F12 evaluations. Restrictions: The algorithm provides full numerical precision in almost all cases for |a|, |b|, and |c| of the order of one or smaller, but starts to be less precise or unstable when they increase, especially through a, b, and c imaginary parts. While it is possible to run the code for moderate or large |a|, |b|, and |c| and obtain satisfactory results for some specified values, the code is very likely to be unstable in this regime. Unusual features: Two different codes, one for the hypergeometric function and one for the Pöschl-Teller-Ginocchio potential wave functions, are provided in C++ and Fortran 90 versions. Running time: 20,000 F12 function evaluations take an average of one second.

Time-dependent quantum chemistry of laser driven many-electron molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen-Dang, Thanh-Tung; Couture-Bienvenue, Étienne; Viau-Trudel, Jérémy

2014-12-28

A Time-Dependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laser-driven molecule, has recently been proposed [T.-T. Nguyen-Dang and J. Viau-Trudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully ab-initio method for the calculation of time-dependent electronic wavefunctions of an N-electron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of time-resolved electronic dynamics, as opposed to stationary electronic structure. The method is applied tomore » calculate the detailed, sub-cycle electronic dynamics of BeH{sub 2}, treated in a 3–21G bound-orbital basis augmented by a set of orthogonalized plane-waves representing continuum-type orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuous-wave laser field. The dynamics is strongly non-linear at the field-intensity considered (I ≃ 10{sup 15} W/cm{sup 2}), featuring important ionization of an inner-shell electron and strong post-ionization bound-electron dynamics.« less

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions.

PubMed

Hartman, Joshua D; Day, Graeme M; Beran, Gregory J O

2016-11-02

Chemical shift prediction plays an important role in the determination or validation of crystal structures with solid-state nuclear magnetic resonance (NMR) spectroscopy. One of the fundamental theoretical challenges lies in discriminating variations in chemical shifts resulting from different crystallographic environments. Fragment-based electronic structure methods provide an alternative to the widely used plane wave gauge-including projector augmented wave (GIPAW) density functional technique for chemical shift prediction. Fragment methods allow hybrid density functionals to be employed routinely in chemical shift prediction, and we have recently demonstrated appreciable improvements in the accuracy of the predicted shifts when using the hybrid PBE0 functional instead of generalized gradient approximation (GGA) functionals like PBE. Here, we investigate the solid-state 13 C and 15 N NMR spectra for multiple crystal forms of acetaminophen, phenobarbital, and testosterone. We demonstrate that the use of the hybrid density functional instead of a GGA provides both higher accuracy in the chemical shifts and increased discrimination among the different crystallographic environments. Finally, these results also provide compelling evidence for the transferability of the linear regression parameters mapping predicted chemical shieldings to chemical shifts that were derived in an earlier study.

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

PubMed Central

2016-01-01

Chemical shift prediction plays an important role in the determination or validation of crystal structures with solid-state nuclear magnetic resonance (NMR) spectroscopy. One of the fundamental theoretical challenges lies in discriminating variations in chemical shifts resulting from different crystallographic environments. Fragment-based electronic structure methods provide an alternative to the widely used plane wave gauge-including projector augmented wave (GIPAW) density functional technique for chemical shift prediction. Fragment methods allow hybrid density functionals to be employed routinely in chemical shift prediction, and we have recently demonstrated appreciable improvements in the accuracy of the predicted shifts when using the hybrid PBE0 functional instead of generalized gradient approximation (GGA) functionals like PBE. Here, we investigate the solid-state 13C and 15N NMR spectra for multiple crystal forms of acetaminophen, phenobarbital, and testosterone. We demonstrate that the use of the hybrid density functional instead of a GGA provides both higher accuracy in the chemical shifts and increased discrimination among the different crystallographic environments. Finally, these results also provide compelling evidence for the transferability of the linear regression parameters mapping predicted chemical shieldings to chemical shifts that were derived in an earlier study. PMID:27829821

Numerical and experimental simulation of linear shear piezoelectric phased arrays for structural health monitoring

NASA Astrophysics Data System (ADS)

Wang, Wentao; Zhang, Hui; Lynch, Jerome P.; Cesnik, Carlos E. S.; Li, Hui

2017-04-01

A novel d36-type piezoelectric wafer fabricated from lead magnesium niobate-lead titanate (PMN-PT) is explored for the generation of in-plane horizontal shear waves in plate structures. The study focuses on the development of a linear phased array (PA) of PMN-PT wafers to improve the damage detection capabilities of a structural health monitoring (SHM) system. An attractive property of in-plane horizontal shear waves is that they are nondispersive yet sensitive to damage. This study characterizes the directionality of body waves (Lamb and horizontal shear) created by a single PMN-PT wafer bonded to the surface of a metallic plate structure. Second, a linear PA is designed from PMN-PT wafers to steer and focus Lamb and horizontal shear waves in a plate structure. Numerical studies are conducted to explore the capabilities of a PMN-PT-based PA to detect damage in aluminum plates. Numerical simulations are conducted using the Local Interaction Simulation Approach (LISA) implemented on a parallelized graphical processing unit (GPU) for high-speed execution. Numerical studies are further validated using experimental tests conducted with a linear PA. The study confirms the ability of an PMN-PT phased array to accurately detect and localize damage in aluminum plates.

Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

2015-11-28

Mercury Fulminate (MF) is one of the well-known primary explosives since 17th century and it has rendered invaluable service over many years. However, the correct molecular and crystal structures are determined recently after 300 years of its discovery. In the present study, we report pressure dependent structural, elastic, electronic and optical properties of MF. Non-local correction methods have been employed to capture the weak van der Waals interactions in layered and molecular energetic MF. Among the non-local correction methods tested, optB88-vdW method works well for the investigated compound. The obtained equilibrium bulk modulus reveals that MF is softer than themore » well known primary explosives Silver Fulminate (SF), silver azide and lead azide. MF exhibits anisotropic compressibility (b > a > c) under pressure, consequently the corresponding elastic moduli decrease in the following order: C{sub 22} > C{sub 11} > C{sub 33}. The structural and mechanical properties suggest that MF is more sensitive to detonate along c-axis (similar to RDX) due to high compressibility of Hg⋯O non-bonded interactions along that axis. Electronic structure and optical properties were calculated including spin-orbit (SO) interactions using full potential linearized augmented plane wave method within recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The calculated TB-mBJ electronic structures of SF and MF show that these compounds are indirect bandgap insulators. Also, SO coupling is found to be more pronounced for 4d and 5d-states of Ag and Hg atoms of SF and MF, respectively. Partial density of states and electron charge density maps were used to describe the nature of chemical bonding. Ag—C bond is more directional than Hg—C bond which makes SF to be more unstable than MF. The effect of SO coupling on optical properties has also been studied and found to be significant for both (SF and MF) of the compounds.« less

DFT study of adsorption and dissociation of thiophene molecules on Ni(1 1 0)

NASA Astrophysics Data System (ADS)

Morin, C.; Eichler, A.; Hirschl, R.; Sautet, P.; Hafner, J.

2003-08-01

The different adsorption possibilities of thiophene (C 4H 4S) on the Ni(1 1 0) surface have been studied using first principle local-density-functional calculations, with the Vienna ab initio simulation package, which is based on a plane wave basis set and projector augmented wave potentials. For each configuration, a geometric optimisation has been performed. A detailed analysis of the structural and electronic properties of the molecule and the surface in the most stable conformations is presented, showing the combined roles of the molecular distortion and the interactions between the molecule and the surface. Three structures with comparatively large adsorption energies are identified, all with the molecule plane parallel to the surface. Starting from these stabilised structures, various scenarios for the desulfurisation process have been envisaged. While, for the most stable structure, the formation of an adsorbed thiol is an activated process, with an energetic barrier of 0.70 eV, the two structures which are just a bit less stable can dissociate to a C 4H 4 species and a sulfur atom with barriers as low as 0.07 eV. A description of the different transition states and a kinetic analysis of the desulfurisation reaction is also presented.

Linear and nonlinear 2D finite element analysis of sloshing modes and pressures in rectangular tanks subject to horizontal harmonic motions

NASA Astrophysics Data System (ADS)

Virella, Juan C.; Prato, Carlos A.; Godoy, Luis A.

2008-05-01

The influence of nonlinear wave theory on the sloshing natural periods and their modal pressure distributions are investigated for rectangular tanks under the assumption of two-dimensional behavior. Natural periods and mode shapes are computed and compared for both linear wave theory (LWT) and nonlinear wave theory (NLWT) models, using the finite element package ABAQUS. Linear wave theory is implemented in an acoustic model, whereas a plane strain problem with large displacements is used in NLWT. Pressure distributions acting on the tank walls are obtained for the first three sloshing modes using both linear and nonlinear wave theory. It is found that the nonlinearity does not have significant effects on the natural sloshing periods. For the sloshing pressures on the tank walls, different distributions were found using linear and nonlinear wave theory models. However, in all cases studied, the linear wave theory conservatively estimated the magnitude of the pressure distribution, whereas larger pressures resultant heights were obtained when using the nonlinear theory. It is concluded that the nonlinearity of the surface wave does not have major effects in the pressure distribution on the walls for rectangular tanks.

Simple Harmonic Motion in Harmonic Plane Waves.

ERIC Educational Resources Information Center

Benumof, Reuben

1980-01-01

Discusses the distribution of kinetic and potential energy in transverse and longitudinal waves and examines the transmission of power and momentum. This discussion is intended to aid in understanding the simple harmonic motion of a particle involved in the propagation of a harmonic mechanical plane wave. (HM)

Trapped waves on the mid-latitude β-plane

NASA Astrophysics Data System (ADS)

Paldor, Nathan; Sigalov, Andrey

2008-08-01

A new type of approximate solutions of the Linearized Shallow Water Equations (LSWE) on the mid-latitude β-plane, zonally propagating trapped waves with Airy-like latitude-dependent amplitude, is constructed in this work, for sufficiently small radius of deformation. In contrast to harmonic Poincare and Rossby waves, these newly found trapped waves vanish fast in the positive half-axis, and their zonal phase speed is larger than that of the corresponding harmonic waves for sufficiently large meridional domains. Our analysis implies that due to the smaller radius of deformation in the ocean compared with that in the atmosphere, the trapped waves are relevant to observations in the ocean whereas harmonic waves typify atmospheric observations. The increase in the zonal phase speed of trapped Rossby waves compared with that of harmonic ones is consistent with recent observations that showed that Sea Surface Height features propagated westwards faster than the phase speed of harmonic Rossby waves.

Dietary predictors of arterial stiffness in a cohort with type 1 and type 2 diabetes.

PubMed

Petersen, K S; Keogh, J B; Meikle, P J; Garg, M L; Clifton, P M

2015-02-01

To determine the dietary predictors of central blood pressure, augmentation index and pulse wave velocity (PWV) in subjects with type 1 and type 2 diabetes. Participants were diagnosed with type 1 or type 2 diabetes and had PWV and/or pulse wave analysis performed. Dietary intake was measured using the Dietary Questionnaire for Epidemiological Studies Version 2 Food Frequency Questionnaire. Serum lipid species and carotenoids were measured, using liquid chromatography electrospray ionization-tandem mass spectrometry and high performance liquid chromatography, as biomarkers of dairy and vegetable intake, respectively. Associations were determined using linear regression adjusted for potential confounders. PWV (n = 95) was inversely associated with reduced fat dairy intake (β = -0.01; 95% CI -0.02, -0.01; p = 0 < 0.05) in particular yoghurt consumption (β = -0.04; 95% CI -0.09, -0.01; p = 0 < 0.05) after multivariate adjustment. Total vegetable consumption was negatively associated with PWV in the whole cohort after full adjustment (β = -0.04; 95% CI -0.07, -0.01; p < 0.05). Individual lipid species, particularly those containing 14:0, 15:0, 16:0, 17:0 and 17:1 fatty acids, known to be of ruminant origin, in lysophosphatidylcholine, cholesterol ester, diacylglycerol, phosphatidylcholine, sphingomyelin and triacylglycerol classes were positively associated with intake of full fat dairy, after adjustment for multiple comparisons. However, there was no association between serum lipid species and PWV. There were no dietary predictors of central blood pressure or augmentation index after multivariate adjustment. In this cohort of subjects with diabetes reduced fat dairy intake and vegetable consumption were inversely associated with PWV. The lack of a relationship between serum lipid species and PWV suggests that the fatty acid composition of dairy may not explain the beneficial effect. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Current induced multi-mode propagating spin waves in a spin transfer torque nano-contact with strong perpendicular magnetic anisotropy

NASA Astrophysics Data System (ADS)

Mohseni, S. Morteza; Yazdi, H. F.; Hamdi, M.; Brächer, T.; Mohseni, S. Majid

2018-03-01

Current induced spin wave excitations in spin transfer torque nano-contacts are known as a promising way to generate exchange-dominated spin waves at the nano-scale. It has been shown that when these systems are magnetized in the film plane, broken spatial symmetry of the field around the nano-contact induced by the Oersted field opens the possibility for spin wave mode co-existence including a non-linear self-localized spin-wave bullet and a propagating mode. By means of micromagnetic simulations, here we show that in systems with strong perpendicular magnetic anisotropy (PMA) in the free layer, two propagating spin wave modes with different frequency and spatial distribution can be excited simultaneously. Our results indicate that in-plane magnetized spin transfer nano-contacts in PMA materials do not host a solitonic self-localized spin-wave bullet, which is different from previous studies for systems with in plane magnetic anisotropy. This feature renders them interesting for nano-scale magnonic waveguides and crystals since magnon transport can be configured by tuning the applied current.

Coarse-grained density functional theories for metallic alloys: Generalized coherent-potential approximations and charge-excess functional theory

NASA Astrophysics Data System (ADS)

Bruno, Ezio; Mammano, Francesco; Fiorino, Antonino; Morabito, Emanuela V.

2008-04-01

The class of the generalized coherent-potential approximations (GCPAs) to the density functional theory (DFT) is introduced within the multiple scattering theory formalism with the aim of dealing with ordered or disordered metallic alloys. All GCPA theories are based on a common ansatz for the kinetic part of the Hohenberg-Kohn functional and each theory of the class is specified by an external model concerning the potential reconstruction. Most existing DFT implementations of CPA-based theories belong to the GCPA class. The analysis of the formal properties of the density functional defined by GCPA theories shows that it consists of marginally coupled local contributions. Furthermore, it is shown that the GCPA functional does not depend on the details of the charge density and that it can be exactly rewritten as a function of the appropriate charge multipole moments to be associated with each lattice site. A general procedure based on the integration of the qV laws is described that allows for the explicit construction of the same function. The coarse-grained nature of the GCPA density functional implies a great deal of computational advantages and is connected with the O(N) scalability of GCPA algorithms. Moreover, it is shown that a convenient truncated series expansion of the GCPA functional leads to the charge-excess functional (CEF) theory [E. Bruno , Phys. Rev. Lett. 91, 166401 (2003)], which here is offered in a generalized version that includes multipolar interactions. CEF and the GCPA numerical results are compared with status of art linearized augmented plane wave (LAPW) full-potential density functional calculations for 62 bcc- and fcc-based ordered CuZn alloys, in all the range of concentrations. Two facts clearly emerge from these extensive tests. In the first place, the discrepancies between GCPA and CEF results are always within the numerical accuracy of the calculations, both for the site charges and the total energies. In the second place, the GCPA (or the CEF) is able to very carefully reproduce the LAPW site charges and a good agreement is obtained also about the total energies.

Efficient matrix approach to optical wave propagation and Linear Canonical Transforms.

PubMed

Shakir, Sami A; Fried, David L; Pease, Edwin A; Brennan, Terry J; Dolash, Thomas M

2015-10-05

The Fresnel diffraction integral form of optical wave propagation and the more general Linear Canonical Transforms (LCT) are cast into a matrix transformation form. Taking advantage of recent efficient matrix multiply algorithms, this approach promises an efficient computational and analytical tool that is competitive with FFT based methods but offers better behavior in terms of aliasing, transparent boundary condition, and flexibility in number of sampling points and computational window sizes of the input and output planes being independent. This flexibility makes the method significantly faster than FFT based propagators when only a single point, as in Strehl metrics, or a limited number of points, as in power-in-the-bucket metrics, are needed in the output observation plane.

Control of Love waves by resonant metasurfaces.

PubMed

Palermo, Antonio; Marzani, Alessandro

2018-05-08

Metasurfaces of mechanical resonators have been successfully used to control in-plane polarized surface waves for filtering, waveguiding and lensing applications across different length scales. In this work, we extend the concept of metasurfaces to anti-plane surface waves existing in semi-infinite layered media, generally known as Love waves. By means of an effective medium approach, we derive an original closed-form dispersion relation for the metasurface. This relation reveals the possibility to control the Love waves dispersive properties by varying the resonators mechanical parameters. We exploit this capability to manipulate the metasurface refractive index and design two gradient index (GRIN) metalenses, i.e. a Luneburg lens and a Maxwell lens. We confirm the performance of the designed lenses using full 3D finite element simulations. Our work demonstrates the possibility of realizing wave control devices for anti-plane waves.

High Frequency Magnetic Field Direction Finding Using MGL-S9A B-dot Sensors

DTIC Science & Technology

2013-03-21

relationship for incident plane wave on a linear array . . . . . . . . . . . 26 3.1 B-dot sensor design in CST Microwave Studio...CST Microwave Studio with an infinite PEC ground plane. . . . . . . . . . . . . . . 50 4.2 Radiation pattern of a single B-dot sensor at 32 MHz...simulated in CST Microwave Studio with an infinite PEC ground plane. . . . . . . . . . . . . . . 50 4.3 Radiation efficiency of single loop versus B-dot

Breakthroughs in Low-Profile Leaky-Wave HPM Antennas

DTIC Science & Technology

2016-09-21

information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and... traveling , fast-wave, leaky-wave class. 1.1. Overview of Previous Activities (1st thru 11th Quarter) During the first quarter, we prepared and...theory to guide the design of high-gain configurations (again, limited to 2D, H-plane representations) for linear, forward traveling -wave, leaky

Actinide electronic structure and atomic forces

NASA Astrophysics Data System (ADS)

Albers, R. C.; Rudin, Sven P.; Trinkle, Dallas R.; Jones, M. D.

2000-07-01

We have developed a new method[1] of fitting tight-binding parameterizations based on functional forms developed at the Naval Research Laboratory.[2] We have applied these methods to actinide metals and report our success using them (see below). The fitting procedure uses first-principles local-density-approximation (LDA) linear augmented plane-wave (LAPW) band structure techniques[3] to first calculate an electronic-structure band structure and total energy for fcc, bcc, and simple cubic crystal structures for the actinide of interest. The tight-binding parameterization is then chosen to fit the detailed energy eigenvalues of the bands along symmetry directions, and the symmetry of the parameterization is constrained to agree with the correct symmetry of the LDA band structure at each eigenvalue and k-vector that is fit to. By fitting to a range of different volumes and the three different crystal structures, we find that the resulting parameterization is robust and appears to accurately calculate other crystal structures and properties of interest.

Shape optimization of solid-air porous phononic crystal slabs with widest full 3D bandgap for in-plane acoustic waves

NASA Astrophysics Data System (ADS)

D'Alessandro, Luca; Bahr, Bichoy; Daniel, Luca; Weinstein, Dana; Ardito, Raffaele

2017-09-01

The use of Phononic Crystals (PnCs) as smart materials in structures and microstructures is growing due to their tunable dynamical properties and to the wide range of possible applications. PnCs are periodic structures that exhibit elastic wave scattering for a certain band of frequencies (called bandgap), depending on the geometric and material properties of the fundamental unit cell of the crystal. PnCs slabs can be represented by plane-extruded structures composed of a single material with periodic perforations. Such a configuration is very interesting, especially in Micro Electro-Mechanical Systems industry, due to the easy fabrication procedure. A lot of topologies can be found in the literature for PnCs with square-symmetric unit cell that exhibit complete 2D bandgaps; however, due to the application demand, it is desirable to find the best topologies in order to guarantee full bandgaps referred to in-plane wave propagation in the complete 3D structure. In this work, by means of a novel and fast implementation of the Bidirectional Evolutionary Structural Optimization technique, shape optimization is conducted on the hole shape obtaining several topologies, also with non-square-symmetric unit cell, endowed with complete 3D full bandgaps for in-plane waves. Model order reduction technique is adopted to reduce the computational time in the wave dispersion analysis. The 3D features of the PnC unit cell endowed with the widest full bandgap are then completely analyzed, paying attention to engineering design issues.

Electrodynamics in One Dimension: Radiation and Reflection

ERIC Educational Resources Information Center

Asti, G.; Coisson, R.

2011-01-01

Problems involving polarized plane waves and currents on sheets perpendicular to the wavevector involve only one component of the fields, so it is possible to discuss electrodynamics in one dimension. Taking for simplicity linearly polarized sinusoidal waves, we can derive the field emitted by currents (analogous to dipole radiation in three…

Polarization-operator approach to optical signatures of axion-like particles in strong laser pulses

NASA Astrophysics Data System (ADS)

Villalba-Chávez, S.; Podszus, T.; Müller, C.

2017-06-01

Hypothetical oscillations of probe photons into axion-like particles might be revealed by exploiting the strong fields of high-intensity laser pulses. Considering an arbitrary plane-wave background, we determine the polarization tensor induced by the quantum fluctuations of the axion field and use it to calculate how the polarimetric properties of an initially linear-polarized probe beam are modified. We find that various experimental setups based on contemporary facilities and instrumentation might lead to new exclusion bounds on the parameter space of these particle candidates. The impact of the pulse shape on the discovery potential is studied via a comparison between the cases in which the wave is modulated by a Gaussian envelope and a sin2 profile. This analysis shows that the upper limits resulting from the ellipticity are relatively insensitive to this change, whereas those arising from the rotation of the polarization plane turn out to be more dependent on the field shape.

On the calculation of the complex wavenumber of plane waves in rigid-walled low-Mach-number turbulent pipe flows

NASA Astrophysics Data System (ADS)

Weng, Chenyang; Boij, Susann; Hanifi, Ardeshir

2015-10-01

A numerical method for calculating the wavenumbers of axisymmetric plane waves in rigid-walled low-Mach-number turbulent flows is proposed, which is based on solving the linearized Navier-Stokes equations with an eddy-viscosity model. In addition, theoretical models for the wavenumbers are reviewed, and the main effects (the viscothermal effects, the mean flow convection and refraction effects, the turbulent absorption, and the moderate compressibility effects) which may influence the sound propagation are discussed. Compared to the theoretical models, the proposed numerical method has the advantage of potentially including more effects in the computed wavenumbers. The numerical results of the wavenumbers are compared with the reviewed theoretical models, as well as experimental data from the literature. It shows that the proposed numerical method can give satisfactory prediction of both the real part (phase shift) and the imaginary part (attenuation) of the measured wavenumbers, especially when the refraction effects or the turbulent absorption effects become important.

Linear Elastic Waves - Series: Cambridge Texts in Applied Mathematics (No. 26)

NASA Astrophysics Data System (ADS)

Harris, John G.

2001-10-01

Wave propagation and scattering are among the most fundamental processes that we use to comprehend the world around us. While these processes are often very complex, one way to begin to understand them is to study wave propagation in the linear approximation. This is a book describing such propagation using, as a context, the equations of elasticity. Two unifying themes are used. The first is that an understanding of plane wave interactions is fundamental to understanding more complex wave interactions. The second is that waves are best understood in an asymptotic approximation where they are free of the complications of their excitation and are governed primarily by their propagation environments. The topics covered include reflection, refraction, the propagation of interfacial waves, integral representations, radiation and diffraction, and propagation in closed and open waveguides. Linear Elastic Waves is an advanced level textbook directed at applied mathematicians, seismologists, and engineers. Aimed at beginning graduate students Includes examples and exercises Has application in a wide range of disciplines

Transverse low frequency wave in a two fluid solar wind. M.S. Thesis

NASA Technical Reports Server (NTRS)

Solodyna, G. V.

1973-01-01

Investigation is made of the properties of low frequency transverse waves in a two-fluid solar wind having a radial magnetic field and radial streaming velocity. In order to examine what effects this streaming medium has on the waves, linearly polarized waves are decomposed into left and right circularly polarized waves. Computation is made of analytic expressions valid to first order for the radial amplitude and phase dependence of these constituent waves. It is shown that after travelling a given distance r, these waves have different amplitudes and phases. The former result causes their superposition to become elliptical rather than linear. The latter causes the axis of the ellipse of polarization to rotate through a well-defined angle. Analytic expressions are obtained for the eccentricity of the ellipse and for the angle of rotation. In analogy with regular Faraday rotation, in which the plane of polarization of a linear polarized wave rotates, the effect is denoted as generalized Faraday rotation.

Low-Speed Wind-Tunnel Investigation to Determine the Aerodynamic Characteristics of a Rectangular Wing Equipped with a Full-Span and an Inboard Half-Span Jet-Augmented Flap Deflected 55 deg

NASA Technical Reports Server (NTRS)

Gainer, Thomas G.

1959-01-01

An investigation to determine the aerodynamic characteristics of a rectangular wing equipped with a full-span and an inboard half-span jet-augmented flap has been made in the Langley 300 MPH 7- by 10-foot tunnel. The wing had an aspect ratio of 8.3 and a thickness-chord ratio of 0.167. A jet of air was blown backward through a small gap, tangentially to the upper surface of a round trailing edge, and was separated from the trailing edge by a very small flap at an angle of 55 deg with respect to the wing-chord plane. The results of the investigation showed that the ratio of total lift to jet-reaction lift for the wing was about 35 percent less for the half-span jet-augmented flap than for the full-span jet-augmented flap. The reduction of the span of the jet-augmented flap from full to half span reduced the maximum value of jet-circulation lift coefficient that could be produced from about 6.8 to a value of about 2.2. The half-span jet- augmented flap gave thrust recoveries considerably poorer than those obtained with the full-span jet-augmented flap. Large nose-down pitching- moment coefficients were produced by the half-span flap, with the greater part of these being the result of the larger jet reactions required to produce a given lift for the half-spin flap compared with that required for the full-span flap.

The 3D modeling of high numerical aperture imaging in thin films

NASA Technical Reports Server (NTRS)

Flagello, D. G.; Milster, Tom

1992-01-01

A modelling technique is described which is used to explore three dimensional (3D) image irradiance distributions formed by high numerical aperture (NA is greater than 0.5) lenses in homogeneous, linear films. This work uses a 3D modelling approach that is based on a plane-wave decomposition in the exit pupil. Each plane wave component is weighted by factors due to polarization, aberration, and input amplitude and phase terms. This is combined with a modified thin-film matrix technique to derive the total field amplitude at each point in a film by a coherent vector sum over all plane waves. Then the total irradiance is calculated. The model is used to show how asymmetries present in the polarized image change with the influence of a thin film through varying degrees of focus.

Compact Polarimetry in a Low Frequency Spaceborne Context

NASA Technical Reports Server (NTRS)

Truong-Loi, M-L.; Freeman, A.; Dubois-Fernandez, P.; Pottier, E.

2011-01-01

Compact polarimetry has been shown to be an interesting alternative mode to full polarimetry when global coverage and revisit time are key issues. It consists on transmitting a single polarization, while receiving on two. Several critical points have been identified, one being the Faraday rotation (FR) correction and the other the calibration. When a low frequency electromagnetic wave travels through the ionosphere, it undergoes a rotation of the polarization plane about the radar line of sight for a linearly polarized wave, and a simple phase shift for a circularly polarized wave. In a low frequency radar, the only possible choice of the transmit polarization is the circular one, in order to guaranty that the scattering element on the ground is illuminated with a constant polarization independently of the ionosphere state. This will allow meaningful time series analysis, interferometry as long as the Faraday rotation effect is corrected for the return path. In full-polarimetric (FP) mode, two techniques allow to estimate the FR: Freeman method using linearly polarized data, and Bickel and Bates theory based on the transformation of the measured scattering matrix to a circular basis. In CP mode, an alternate procedure is presented which relies on the bare surface scattering properties. These bare surfaces are selected by the conformity coefficient, invariant with FR. This coefficient is compared to other published classifications to show its potential in distinguishing three different scattering types: surface, doublebounce and volume. The performances of the bare surfaces selection and FR estimation are evaluated on PALSAR and airborne data. Once the bare surfaces are selected and Faraday angle estimated over them, the correction can be applied over the whole scene. The algorithm is compared with both FP techniques. In the last part of the paper, the calibration of a CP system from the point of view of classical matrix transformation methods in polarimetry is proposed.

Ultrafast Ultrasound Imaging With Cascaded Dual-Polarity Waves.

PubMed

Zhang, Yang; Guo, Yuexin; Lee, Wei-Ning

2018-04-01

Ultrafast ultrasound imaging using plane or diverging waves, instead of focused beams, has advanced greatly the development of novel ultrasound imaging methods for evaluating tissue functions beyond anatomical information. However, the sonographic signal-to-noise ratio (SNR) of ultrafast imaging remains limited due to the lack of transmission focusing, and thus insufficient acoustic energy delivery. We hereby propose a new ultrafast ultrasound imaging methodology with cascaded dual-polarity waves (CDWs), which consists of a pulse train with positive and negative polarities. A new coding scheme and a corresponding linear decoding process were thereby designed to obtain the recovered signals with increased amplitude, thus increasing the SNR without sacrificing the frame rate. The newly designed CDW ultrafast ultrasound imaging technique achieved higher quality B-mode images than coherent plane-wave compounding (CPWC) and multiplane wave (MW) imaging in a calibration phantom, ex vivo pork belly, and in vivo human back muscle. CDW imaging shows a significant improvement in the SNR (10.71 dB versus CPWC and 7.62 dB versus MW), penetration depth (36.94% versus CPWC and 35.14% versus MW), and contrast ratio in deep regions (5.97 dB versus CPWC and 5.05 dB versus MW) without compromising other image quality metrics, such as spatial resolution and frame rate. The enhanced image qualities and ultrafast frame rates offered by CDW imaging beget great potential for various novel imaging applications.

CMS-Wave

DTIC Science & Technology

2015-10-30

Coastal Inlets Research Program CMS -Wave CMS -Wave is a two-dimensional spectral wind-wave generation and transformation model that employs a forward...marching, finite-difference method to solve the wave action conservation equation. Capabilities of CMS -Wave include wave shoaling, refraction... CMS -Wave can be used in either on a half- or full-plane mode, with primary waves propagating from the seaward boundary toward shore. It can

Conformal mapping for the Helmholtz equation: acoustic wave scattering by a two dimensional inclusion with irregular shape in an ideal fluid.

PubMed

Liu, Gang; Jayathilake, Pahala G; Khoo, Boo Cheong; Han, Feng; Liu, Dian Kui

2012-02-01

The complex variables method with mapping function was extended to solve the linear acoustic wave scattering by an inclusion with sharp/smooth corners in an infinite ideal fluid domain. The improved solutions of Helmholtz equation, shown as Bessel function with mapping function as the argument and fractional order Bessel function, were analytically obtained. Based on the mapping function, the initial geometry as well as the original physical vector can be transformed into the corresponding expressions inside the mapping plane. As all the physical vectors are calculated in the mapping plane (η,η), this method can lead to potential vast savings of computational resources and memory. In this work, the results are validated against several published works in the literature. The different geometries of the inclusion with sharp corners based on the proposed mapping functions for irregular polygons are studied and discussed. The findings show that the variation of angles and frequencies of the incident waves have significant influence on the bistatic scattering pattern and the far-field form factor for the pressure in the fluid. © 2012 Acoustical Society of America

Bandwidth broadening of a graphene-based circular polarization converter by phase compensation.

PubMed

Gao, Xi; Yang, Wanli; Cao, Weiping; Chen, Ming; Jiang, Yannan; Yu, Xinhua; Li, Haiou

2017-10-02

We present a broadband tunable circular polarization converter composed of a single graphene sheet patterned with butterfly-shaped holes, a dielectric spacer, and a 7-layer graphene ground plane. It can convert a linearly polarized wave into a circularly polarized wave in reflection mode. The polarization converter can be dynamically tuned by varying the Fermi energy of the single graphene sheet. Furthermore, the 7-layer graphene acting as a ground plane can modulate the phase of its reflected wave by controlling the Femi energy, which provides constructive interference condition at the surface of the single graphene sheet in a broad bandwidth and therefore significantly broadens the tunable bandwidth of the proposed polarization converter.

Propagation of Sound at Moderate and High Intensities in Absorbent and Hard-Walled Cylindrical Ducts. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Mcdaniel, Oliver Herbert

1975-01-01

The propagation of plane wave and higher order acoustic modes in both hard-walled and absorbent cylindrical ducts was studied at moderate sound intensities where the linear wave equation is valid, and at high intensities where nonlinear effects can be observed. The experiments were conducted with an anechoically terminated twelve-inch inside-diameter transite pipe. Various types of sound sources were mounted at one end of the duct to generate the desired acoustic fields within the duct. Arrays of conventional loudspeakers were used to generate plane waves and higher order acoustic modes at moderate intensities, and an array of four high intensity electro-pneumatic sound sources was used for the experiments in the nonlinear region. The attenuation of absorbent liners made of several different materials was obtained at moderate intensities for both plane waves and high order modes. It was found that the characteristics of the liners studied did not change appreciably at high intensities.

Measurement of Shear Elastic Moduli in Quasi-Incompressible Soft Solids

NASA Astrophysics Data System (ADS)

Rénier, Mathieu; Gennisson, Jean-Luc; Barrière, Christophe; Catheline, Stefan; Tanter, Mickaël; Royer, Daniel; Fink, Mathias

2008-06-01

Recently a nonlinear equation describing the plane shear wave propagation in isotropic quasi-incompressible media has been developed using a new expression of the strain energy density, as a function of the second, third and fourth order shear elastic constants (respectively μ, A, D) [1]. In such a case, the shear nonlinearity parameter βs depends only from these last coefficients. To date, no measurement of the parameter D have been carried out in soft solids. Using a set of two experiments, acoustoelasticity and finite amplitude shear waves, the shear elastic moduli up to the fourth order of soft solids are measured. Firstly, this theoretical background is applied to the acoustoelasticity theory, giving the variations of the shear wave speed as a function of the stress applied to the medium. From such variations, both linear (μ) and third order shear modulus (A) are deduced in agar-gelatin phantoms. Experimentally the radiation force induced by a focused ultrasound beam is used to generate quasi-plane linear shear waves within the medium. Then the shear wave propagation is imaged with an ultrafast ultrasound scanner. Secondly, in order to give rise to finite amplitude plane shear waves, the radiation force generation technique is replaced by a vibrating plate applied at the surface of the phantoms. The propagation is also imaged using the same ultrafast scanner. From the assessment of the third harmonic amplitude, the nonlinearity parameter βS is deduced. Finally, combining these results with the acoustoelasticity experiment, the fourth order modulus (D) is deduced. This set of experiments provides the characterization, up to the fourth order, of the nonlinear shear elastic moduli in quasi-incompressible soft media. Measurements of the A moduli reveal that while the behaviors of both soft solids are close from a linear point of view, the corresponding nonlinear moduli A are quite different. In a 5% agar-gelatin phantom, the fourth order elastic constant D is found to be 30±10 kPa.

Theoretical analysis of the electronic, optical and thermal properties of lead strontium telluride alloys Pb1-xSrxTe (x = 0.0-1.0)

NASA Astrophysics Data System (ADS)

Chouit, F.; Sifi, C.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.; Rai, D. P.; Bin Omran, S.

2018-02-01

We have simulated different physical properties of Pb1-xSrxTe semiconductors, using the Ab-initio full potential augmented plane wave (FP-LAPW) method. The two commonly used exchange potentials viz., PBE-GGA and WC-GGA are used along with the most recently developed modified Becke and Johnson (mBJ) potential to study the electronic and optical properties. In this study, we have observed an increase in band gap values as well as the lattice parameter with increasing the concentration of Sr atoms in Pb1-xSrxTe alloys while the bulk modulus and the refractive index have reverse effect. The microscopic origin of the band gap bowing is explained using the approach of Zunger and co-workers. At ambient conditions (p = 0, T = 0), the calculations indicate that Pb1-xSrxTe is a direct band gap semiconductor R-R with x = 0.125, 0.25, 0.375, 0.5, 0.625, 0.75 and 0.875. The refractive indices are also calculated using the FP-LAPW method and the models of Moss, Ravindra and the Herve-Vandame. The obtained results are in consistent with the previous available data. To study the thermal effects, the temperature effect on the lattice parameters, thermal expansions, heat capacities the quasi-harmonic Debye model is applied. The Debye temperature is determined from the non-equilibrium Gibbs function.

Mathematical modeling of the crack growth in linear elastic isotropic materials by conventional fracture mechanics approaches and by molecular dynamics method: crack propagation direction angle under mixed mode loading

NASA Astrophysics Data System (ADS)

Stepanova, Larisa; Bronnikov, Sergej

2018-03-01

The crack growth directional angles in the isotropic linear elastic plane with the central crack under mixed-mode loading conditions for the full range of the mixity parameter are found. Two fracture criteria of traditional linear fracture mechanics (maximum tangential stress and minimum strain energy density criteria) are used. Atomistic simulations of the central crack growth process in an infinite plane medium under mixed-mode loading using Large-scale Molecular Massively Parallel Simulator (LAMMPS), a classical molecular dynamics code, are performed. The inter-atomic potential used in this investigation is Embedded Atom Method (EAM) potential. The plane specimens with initial central crack were subjected to Mixed-Mode loadings. The simulation cell contains 400000 atoms. The crack propagation direction angles under different values of the mixity parameter in a wide range of values from pure tensile loading to pure shear loading in a wide diapason of temperatures (from 0.1 К to 800 К) are obtained and analyzed. It is shown that the crack propagation direction angles obtained by molecular dynamics method coincide with the crack propagation direction angles given by the multi-parameter fracture criteria based on the strain energy density and the multi-parameter description of the crack-tip fields.

Improved computational treatment of transonic flow about swept wings

NASA Technical Reports Server (NTRS)

Ballhaus, W. F.; Bailey, F. R.; Frick, J.

1976-01-01

Relaxation solutions to classical three-dimensional small-disturbance (CSD) theory for transonic flow about lifting swept wings are reported. For such wings, the CSD theory was found to be a poor approximation to the full potential equation in regions of the flow field that are essentially two-dimensional in a plane normal to the sweep direction. The effect of this deficiency on the capture of embedded shock waves in terms of (1) the conditions under which shock waves can exist and (2) the relations they must satisfy when they do exist is emphasized. A modified small-disturbance (MSD) equation, derived by retaining two previously neglected terms, was proposed and shown to be a consistent approximation to the full potential equation over a wider range of sweep angles. The effect of these extra terms is demonstrated by comparing CSD, MSD, and experimental wing surface pressures.

Propagation of thickness-twist waves in a piezoelectric ceramic plate with unattached electrodes.

PubMed

Qian, Zheng-Hua; Kishimoto, Kikuo; Yang, Jiashi

2009-06-01

We analyze the propagation of thickness-twist waves in an unbounded piezoelectric ceramic plate with air gaps between the plate surfaces and two electrodes. These waves are also called anti-plane or shear-horizontal waves with one displacement component only. An exact solution is obtained from the equations of the linear theory of piezoelectricity. Dispersion relations of the waves are obtained and plotted. Results show that the wave frequency or speed is sensitive to the air gap thickness. This effect can be used to manipulate the behavior of the waves and has implications in acoustic wave devices.

Charge-density-shear-moduli relationships in aluminum-lithium alloys.

PubMed

Eberhart, M

2001-11-12

Using the first principles full-potential linear-augmented-Slater-type orbital technique, the energies and charge densities of aluminum and aluminum-lithium supercells have been computed. The experimentally observed increase in aluminum's shear moduli upon alloying with lithium is argued to be the result of predictable changes to aluminum's total charge density, suggesting that simple rules may allow the alloy designer to predict the effects of dilute substitutional elements on alloy elastic response.

Numerical Simulation of the Interaction of an Air Shock Wave with a Surface Gas-Dust Layer

NASA Astrophysics Data System (ADS)

Surov, V. S.

2018-05-01

Within the framework of the one-velocity and multivelocity models of a dust-laden gas with the use of the Godunov method with a linearized Riemann solver, the problem of the interaction of a shock wave with a dust-laden gas layer located along a solid plane surface has been studied.

Numerical Simulation of the Interaction of an Air Shock Wave with a Surface Gas-Dust Layer

NASA Astrophysics Data System (ADS)

Surov, V. S.

2018-03-01

Within the framework of the one-velocity and multivelocity models of a dust-laden gas with the use of the Godunov method with a linearized Riemann solver, the problem of the interaction of a shock wave with a dust-laden gas layer located along a solid plane surface has been studied.

Radiation of sound from unflanged cylindrical ducts

NASA Technical Reports Server (NTRS)

Hartharan, S. L.; Bayliss, A.

1983-01-01

Calculations of sound radiated from unflanged cylindrical ducts are presented. The numerical simulation models the problem of an aero-engine inlet. The time dependent linearized Euler equations are solved from a state of rest until a harmonic solution is attained. A fourth order accurate finite difference scheme is used and solutions are obtained from a fully vectorized Cyber-203 computer program. Cases of both plane waves and spin modes are treated. Spin modes model the sound generated by a turbofan engine. Boundary conditions for both plane waves and spin modes are treated. Solutions obtained are compared with experiments conducted at NASA Langley Research Center.

Probing the smearing effect by a pointlike graviton in the plane-wave matrix model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Bum-Hoon; Nam, Siyoung; Shin, Hyeonjoon

2010-08-15

We investigate the interaction between a flat membrane and pointlike graviton in the plane-wave matrix model. The one-loop effective potential in the large-distance limit is computed and is shown to be of r{sup -3} type where r is the distance between two objects. This type of interaction has been interpreted as the one incorporating the smearing effect due to the configuration of a flat membrane in a plane-wave background. Our results support this interpretation and provide more evidence about it.

Movement augmentation to evaluate human control of locomotor stability.

PubMed

Brown, Geoffrey; Wu, Mengnan Mary; Huang, Felix C; Gordon, Keith E

2017-07-01

Controlling center of mass (COM) position and velocity within a dynamic base of support is essential for gait stability. This skill is often compromised following neurologic injury, creating a need to develop effective interventions to enhance gait stability. A movement augmentation paradigm applied to walking could potentially be used to improve control of COM dynamics. We have developed a cable robot system, the Agility Trainer, to apply continuous frontal-plane forces to the pelvis during treadmill walking. This cable robot system uses a set of series elastic actuators powered by linear motors to create bilateral forces. Here we use the Agility Trainer to create a negative viscosity force field proportional to the subject's lateral velocity. Two healthy young subjects performed two 10-minute walking trials, Baseline and Negative Viscosity. During the first minute of walking in the Negative Viscosity field, participants' lateral COM motion became less controlled when compared to the rhythmic sinusoidal motion observed during Baseline walking. By the 10th minute of walking in the Negative Viscosity field the participants had adapted their gait patterns, decreasing their variation in peak lateral COM speed each stride. These results demonstrate that it is feasible to use the Agility Trainer to apply a movement augmentation paradigm to human walking.

Analytically reduced form for the class of integrals containing multicenter products of 1s hydrogenic orbitals, Coulomb or Yukawa potentials, and plane waves

NASA Technical Reports Server (NTRS)

Straton, Jack C.

1989-01-01

The class of integrals containing the product of N 1s hydrogenic orbitals and M Coulomb or Yukawa potentials with m plane waves is investigated analytically. The results obtained by Straton (1989) are extended and generalized. It is shown that the dimensionality of the entire class can be reduced from 3m to M+N-1.

Comparison of simulated and measured nonlinear ultrasound fields

NASA Astrophysics Data System (ADS)

Du, Yigang; Jensen, Henrik; Jensen, Jørgen Arendt

2011-03-01

In this paper results from a non-linear AS (angular spectrum) based ultrasound simulation program are compared to water-tank measurements. A circular concave transducer with a diameter of 1 inch (25.4 mm) is used as the emitting source. The measured pulses are first compared with the linear simulation program Field II, which will be used to generate the source for the AS simulation. The generated non-linear ultrasound field is measured by a hydrophone in the focal plane. The second harmonic component from the measurement is compared with the AS simulation, which is used to calculate both fundamental and second harmonic fields. The focused piston transducer with a center frequency of 5 MHz is excited by a waveform generator emitting a 6-cycle sine wave. The hydrophone is mounted in the focal plane 118 mm from the transducer. The point spread functions at the focal depth from Field II and measurements are illustrated. The FWHM (full width at half maximum) values are 1.96 mm for the measurement and 1.84 mm for the Field II simulation. The fundamental and second harmonic components of the experimental results are plotted compared with the AS simulations. The RMS (root mean square) errors of the AS simulations are 7.19% and 10.3% compared with the fundamental and second harmonic components of the measurements.

Nonlinear and linear wave equations for propagation in media with frequency power law losses

NASA Astrophysics Data System (ADS)

Szabo, Thomas L.

2003-10-01

The Burgers, KZK, and Westervelt wave equations used for simulating wave propagation in nonlinear media are based on absorption that has a quadratic dependence on frequency. Unfortunately, most lossy media, such as tissue, follow a more general frequency power law. The authors first research involved measurements of loss and dispersion associated with a modification to Blackstock's solution to the linear thermoviscous wave equation [J. Acoust. Soc. Am. 41, 1312 (1967)]. A second paper by Blackstock [J. Acoust. Soc. Am. 77, 2050 (1985)] showed the loss term in the Burgers equation for plane waves could be modified for other known instances of loss. The authors' work eventually led to comprehensive time-domain convolutional operators that accounted for both dispersion and general frequency power law absorption [Szabo, J. Acoust. Soc. Am. 96, 491 (1994)]. Versions of appropriate loss terms were developed to extend the standard three nonlinear wave equations to these more general losses. Extensive experimental data has verified the predicted phase velocity dispersion for different power exponents for the linear case. Other groups are now working on methods suitable for solving wave equations numerically for these types of loss directly in the time domain for both linear and nonlinear media.

Scattering of waves by impurities in precompressed granular chains.

PubMed

Martínez, Alejandro J; Yasuda, Hiromi; Kim, Eunho; Kevrekidis, P G; Porter, Mason A; Yang, Jinkyu

2016-05-01

We study scattering of waves by impurities in strongly precompressed granular chains. We explore the linear scattering of plane waves and identify a closed-form expression for the reflection and transmission coefficients for the scattering of the waves from both a single impurity and a double impurity. For single-impurity chains, we show that, within the transmission band of the host granular chain, high-frequency waves are strongly attenuated (such that the transmission coefficient vanishes as the wavenumber k→±π), whereas low-frequency waves are well-transmitted through the impurity. For double-impurity chains, we identify a resonance-enabling full transmission at a particular frequency-in a manner that is analogous to the Ramsauer-Townsend (RT) resonance from quantum physics. We also demonstrate that one can tune the frequency of the RT resonance to any value in the pass band of the host chain. We corroborate our theoretical predictions both numerically and experimentally, and we directly observe almost complete transmission for frequencies close to the RT resonance frequency. Finally, we show how this RT resonance can lead to the existence of reflectionless modes in granular chains (including disordered ones) with multiple double impurities.

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

NASA Astrophysics Data System (ADS)

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S. A.; Rehr, J. J.; Yabana, K.; Prendergast, David

2018-05-01

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.

On the correct implementation of Fermi-Dirac statistics and electron trapping in nonlinear electrostatic plane wave propagation in collisionless plasmas

NASA Astrophysics Data System (ADS)

Schamel, Hans; Eliasson, Bengt

2016-05-01

Quantum statistics and electron trapping have a decisive influence on the propagation characteristics of coherent stationary electrostatic waves. The description of these strictly nonlinear structures, which are of electron hole type and violate linear Vlasov theory due to the particle trapping at any excitation amplitude, is obtained by a correct reduction of the three-dimensional Fermi-Dirac distribution function to one dimension and by a proper incorporation of trapping. For small but finite amplitudes, the holes become of cnoidal wave type and the electron density is shown to be described by a ϕ ( x ) 1 / 2 rather than a ϕ ( x ) expansion, where ϕ ( x ) is the electrostatic potential. The general coefficients are presented for a degenerate plasma as well as the quantum statistical analogue to these steady state coherent structures, including the shape of ϕ ( x ) and the nonlinear dispersion relation, which describes their phase velocity.

Separation of Migration and Tomography Modes of Full-Waveform Inversion in the Plane Wave Domain

NASA Astrophysics Data System (ADS)

Yao, Gang; da Silva, Nuno V.; Warner, Michael; Kalinicheva, Tatiana

2018-02-01

Full-waveform inversion (FWI) includes both migration and tomography modes. The migration mode acts like a nonlinear least squares migration to map model interfaces with reflections, while the tomography mode behaves as tomography to build a background velocity model. The migration mode is the main response of inverting reflections, while the tomography mode exists in response to inverting both the reflections and refractions. To emphasize one of the two modes in FWI, especially for inverting reflections, the separation of the two modes in the gradient of FWI is required. Here we present a new method to achieve this separation with an angle-dependent filtering technique in the plane wave domain. We first transform the source and residual wavefields into the plane wave domain with the Fourier transform and then decompose them into the migration and tomography components using the opening angles between the transformed source and residual plane waves. The opening angles close to 180° contribute to the tomography component, while the others correspond to the migration component. We find that this approach is very effective and robust even when the medium is relatively complicated with strong lateral heterogeneities, highly dipping reflectors, and strong anisotropy. This is well demonstrated by theoretical analysis and numerical tests with a synthetic data set and a field data set.

On the nonlinear stability of viscous modes within the Rayleigh problem on an infinite flat plate

NASA Technical Reports Server (NTRS)

Webb, J. C.; Otto, S. R.; Lilley, G. M.

1994-01-01

The stability has been investigated of the unsteady flow past an infinite flat plate when it is moved impulsively from rest, in its own plane. For small times the instantaneous stability of the flow depends on the linearized equations of motion which reduce in this problem to the Orr-Sommerfeld equation. It is known that the flow for certain values of Reynolds number, frequency and wave number is unstable to Tollmien-Schlichting waves, as in the case of the Blasius boundary layer flow past a flat plate. With increase in time, the unstable waves only undergo growth for a finite time interval, and this growth rate is itself a function of time. The influence of finite amplitude effects is studied by solving the full Navier-Stokes equations. It is found that the stability characteristics are markedly changed both by the consideration of the time evolution of the flow, and by the introduction of finite amplitude effects.

Magnetic Helicity of Alfven Simple Waves

NASA Technical Reports Server (NTRS)

Webb, Gary M.; Hu, Q.; Dasgupta, B.; Zank, G. P.; Roberts, D.

2010-01-01

The magnetic helicity of fully nonlinear, multi-dimensional Alfven simple waves are investigated, by using relative helicity formulae and also by using an approach involving poloidal and toroidal decomposition of the magnetic field and magnetic vector potential. Different methods to calculate the magnetic vector potential are used, including the homotopy and Biot-Savart formulas. Two basic Alfven modes are identified: (a) the plane 1D Alfven simple wave given in standard texts, in which the Alfven wave propagates along the z-axis, with wave phase varphi=k_0(z-lambda t), where k_0 is the wave number and lambda is the group velocity of the wave, and (b)\\ the generalized Barnes (1976) simple Alfven wave in which the wave normal {bf n} moves in a circle in the xy-plane perpendicular to the mean field, which is directed along the z-axis. The plane Alfven wave (a) is analogous to the slab Alfven mode and the generalized Barnes solution (b) is analogous to the 2D mode in Alfvenic, incompressible turbulence. The helicity characteristics of these two basic Alfven modes are distinct. The helicity characteristics of more general multi-dimensional simple Alfven waves are also investigated. Applications to nonlinear Aifvenic fluctuations and structures observed in the solar wind are discussed.

Reverse-Muscle Sling Reduces Complications in Revisional Mastopexy-Augmentation.

PubMed

Valente, Denis Souto

2018-06-20

Simultaneous augmentation-mastopexy is a particularly tricky operation with a considerable reoperation rate. The pectoralis muscle sling has proven to be a suitable alternative technique for long-term results in breast parenchyma suspension without silicone implants. This study aims to propose a promising approach to simultaneous augmentation-mastopexy revisional surgery using an inverted dual-plane technique acting as a muscular sling. A 10-year historic cohort was conducted to obtain the following variables from our preexisting database: age, preoperative measurements, operative technicalities, implant details, time from procedure to revision, complications, and outcomes. Twenty-six patients assessed after the initial postoperative year were analyzed. Review of this series of patients revealed a revision rate of 3.8% and overall rate of morbidity of 11.5%. Simultaneous augmentation-mastopexy using an inverted dual-plane technique acting as a muscular sling is a reliable and safe procedure. Review of this series of patients revealed low rates of morbidity and reoperation need. This journal requires that authors assign a level of evidence to each article. For a full description of these Evidence-Based Medicine ratings, please refer to the Table of Contents or the online Instructions to Authors www.springer.com/00266 .

Reciprocity principle in duct acoustics

NASA Technical Reports Server (NTRS)

Cho, Y.-C.

1979-01-01

Various reciprocity relations in duct acoustics have been derived on the basis of the spatial reciprocity principle implied in Green's functions for linear waves. The derivation includes the reciprocity relations between mode conversion coefficients for reflection and transmission in nonuniform ducts, and the relation between the radiation of a mode from an arbitrarily terminated duct and the absorption of an externally incident plane wave by the duct. Such relations are well defined as long as the systems remain linear, regardless of acoustic properties of duct nonuniformities which cause the mode conversions.

Corrections to the Thomson cross section caused by relativistic effects and by the presence of the drift velocity of a classical charged particle in the field of a monochromatic plane wave

NASA Astrophysics Data System (ADS)

Perestoronin, A. V.

2017-03-01

An approach to the solution of the relativistic problem of the motion of a classical charged particle in the field of a monochromatic plane wave with an arbitrary polarization (linear, circular, or elliptic) is proposed. It is based on the analysis of the 4-vector equation of motion of the charged particle together with the 4-vector and tensor equations for the components of the electromagnetic field tensor of a monochromatic plane wave. This approach provides analytical expressions for the time-averaged square of the 4-acceleration of the charge, as well as for the averaged values of any quantities periodic in the time of the reference frame. Expressions for the integral power of scattered radiation, which is proportional to the time-averaged square of the 4-acceleration of the charge, and for the integral scattering cross section, which is the ratio of the power of scattered radiation to the intensity of incident radiation, are obtained for an arbitrary inertial reference frame. An expression for the scattering cross section, which coincides with the known results at the circular and linear polarizations of the incident waves and describes the case of elliptic polarization of the incident wave, is obtained for the reference frame where the charged particle is on average at rest. An expression for the scattering cross section including relativistic effects and the nonzero drift velocity of a particle in this system is obtained for the laboratory reference frame, where the initial velocity of the charged particle is zero. In the case of the circular polarization of the incident wave, the scattering cross section in the laboratory frame is equal to the Thompson cross section.

Short wavelength HgCdTe staring focal plane for low background astronomy applications

NASA Technical Reports Server (NTRS)

Hall, D.; Stobie, J.; Hartle, N.; Lacroix, D.; Maschhoff, K.

1989-01-01

The design of a 128x128 staring short wave infrared (SWIR) HgCdTe focal plane incorporating charge integrating transimpedance input preamplifiers is presented. The preamplifiers improve device linearity and uniformity, and provide signal gain ahead of the miltiplexer and readout circuitry. Detector's with cutoff wavelength of 2.5 microns and operated at 80 K have demonstrated impedances in excess of 10(exp 16) ohms with 60 percent quantum efficiency. Focal plane performance using a smaller format device is presented which demonstrates the potential of this approach. Although the design is capable of achieving less than 30 rms electrons with todays technology, initial small format devices demonstrated a read noise of 100 rms electrons and were limited by the atypical high noise performance of the silicon process run. Luminescence from the active silicon circuitry in the multiplexer limits the minimum detector current to a few hundred electrons per second. Approaches to eliminate this excessive source of current is presented which should allow the focal plane to achieve detector background limited performance.

Sample Design, Sample Augmentation, and Estimation for Wave 2 of the NSHAP

PubMed Central

English, Ned; Pedlow, Steven; Kwok, Peter K.

2014-01-01

Objectives. The sample for the second wave (2010) of National Social Life, Health, and Aging Project (NSHAP) was designed to increase the scientific value of the Wave 1 (2005) data set by revisiting sample members 5 years after their initial interviews and augmenting this sample where possible. Method. There were 2 important innovations. First, the scope of the study was expanded by collecting data from coresident spouses or romantic partners. Second, to maximize the representativeness of the Wave 2 data, nonrespondents from Wave 1 were again approached for interview in the Wave 2 sample. Results. The overall unconditional response rate for the Wave 2 panel was 74%; the conditional response rate of Wave 1 respondents was 89%; the conditional response rate of partners was 84%; and the conversion rate for Wave 1 nonrespondents was 26%. Discussion. The inclusion of coresident partners enhanced the study by allowing the examination of how intimate, household relationships are related to health trajectories and by augmenting the size of the NSHAP sample size for this and future waves. The uncommon strategy of returning to Wave 1 nonrespondents reduced potential bias by ensuring that to the extent possible the whole of the original sample forms the basis for the field effort. NSHAP Wave 2 achieved its field objectives of consolidating the panel, recruiting their resident spouses or romantic partners, and converting a significant proportion of Wave 1 nonrespondents. PMID:25360016

Rogue wave modes for a derivative nonlinear Schrödinger model.

PubMed

Chan, Hiu Ning; Chow, Kwok Wing; Kedziora, David Jacob; Grimshaw, Roger Hamilton James; Ding, Edwin

2014-03-01

Rogue waves in fluid dynamics and optical waveguides are unexpectedly large displacements from a background state, and occur in the nonlinear Schrödinger equation with positive linear dispersion in the regime of positive cubic nonlinearity. Rogue waves of a derivative nonlinear Schrödinger equation are calculated in this work as a long-wave limit of a breather (a pulsating mode), and can occur in the regime of negative cubic nonlinearity if a sufficiently strong self-steepening nonlinearity is also present. This critical magnitude is shown to be precisely the threshold for the onset of modulation instabilities of the background plane wave, providing a strong piece of evidence regarding the connection between a rogue wave and modulation instability. The maximum amplitude of the rogue wave is three times that of the background plane wave, a result identical to that of the Peregrine breather in the classical nonlinear Schrödinger equation model. This amplification ratio and the resulting spectral broadening arising from modulation instability correlate with recent experimental results of water waves. Numerical simulations in the regime of marginal stability are described.

GENERAL P, TYPE-I S, AND TYPE-II S WAVES IN ANELASTIC SOLIDS; INHOMOGENEOUS WAVE FIELDS IN LOW-LOSS SOLIDS.

USGS Publications Warehouse

Borcherdt, Roger D.; Wennerberg, Leif

1985-01-01

The physical characteristics for general plane-wave radiation fields in an arbitrary linear viscoelastic solid are derived. Expressions for the characteristics of inhomogeneous wave fields, derived in terms of those for homogeneous fields, are utilized to specify the characteristics and a set of reference curves for general P and S wave fields in arbitrary viscoelastic solids as a function of wave inhomogeneity and intrinsic material absorption. The expressions show that an increase in inhomogeneity of the wave fields cause the velocity to decrease, the fractional-energy loss (Q** minus **1) to increase, the deviation of maximum energy flow with respect to phase propagation to increase, and the elliptical particle motions for P and type-I S waves to approach circularity. Q** minus **1 for inhomogeneous type-I S waves is shown to be greater than that for type-II S waves, with the deviation first increasing then decreasing with inhomogeneity. The mean energy densities (kinetic, potential, and total), the mean rate of energy dissipation, the mean energy flux, and Q** minus **1 for inhomogeneous waves are shown to be greater than corresponding characteristics for homogeneous waves, with the deviations increasing as the inhomogeneity is increased for waves of fixed maximum displacement amplitude.

A density functional study of atomic hydrogen and oxygen chemisorption on the relaxed (0001) surface of double hexagonal close packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, P. P.; Atta-Fynn, R.; Ray, A. K.

2008-02-01

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the adlayer structure corresponding to coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold hollow hcp adsorption site was found to be the most stable site for H with chemisorption energies of 3.136 eV at the NSOC level and 3.217 eV at the SOC level. The respective distances of the H and O adatoms from the surface were found to be 1.196 Åand 1.164 Å. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.049 0.238 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The partial charges inside the muffin-tins, difference charge density distributions, and the local density of states have been used to analyze the Am-adatom bond interactions in detail. The implications of chemisorption on Am 5f electron localization-delocalization are also discussed.

Ab initio Study of Ag-Based Fluoroperovskite AgMF3 (M = Co and Ni) Compounds

NASA Astrophysics Data System (ADS)

Mubarak, A. A.

2018-01-01

Ab initio calculations of Ag-based fluoroperovskite AgMF3 (M = Co and Ni) compounds are investigated using the full-potential linearized augmented plane wave method. Wien2k and BoltzTrap codes are used to calculate the different physical properties. The structural parameters of the present compounds are within reasonable agreement with previous calculations. This study shows that AgCoF3 and AgNiF3 are anisotropic, ductile, mechanically and thermodynamically stable compounds, where AgCoF3 is found to be stiffer and less compressible than AgNiF3. The spin-polarized electronic band structure illustrates that AgCoF3 is metallic, while AgNiF3 is a semiconductor with indirect (M-D) band gap energy of 0.43 eV. The bonding force between atoms is found to be mainly ionic with some covalent nature. The total magnetic moment of AgCoF3 (3.04 μ B) is found to be higher than that calculated for AgNiF3 (2.00 μ B). Using the magnetic susceptibility calculations, AgCoF3 is classified as antiferromagnetic, whereas AgNiF3 is a ferromagnetic compound. The calculated static refractive index of AgCoF3 (3.85) and AgNiF3 (3.60) is inversely proportional with the energy band gap. Suitable applications are predicted for AgCoF3 and AgNiF3 based on their absorption and reflection properties. Furthermore, beneficial thermoelectric applications are expected for the present compounds due to their large Seebeck coefficient ( S_{{{{AgCoF}}_{ 3} }} = 2.92 × 103 μ {V/K} {and} S_{{{{AgNiF}}3 }} = 2.84 × 103 μ {V/K} ) and their thermoelectric power factor with respect to relaxation time ( S2 σ /t_{{AgNiF3 }} = 1.11 × 109 {W/K}^{ 2} {and} S2 σ /t_{{AgNiF3 }} = 1.28 × 10^{11} {W/K}^{ 2} ).

Electronic structure and magnetic properties of Pr-Co intermetallics: ab initio FP-LAPW calculations and correlation with experiments

NASA Astrophysics Data System (ADS)

Bakkari, Karim; Fersi, Riadh; Kebir Hlil, El; Bessais, Lotfi; Thabet Mliki, Najeh

2018-03-01

First-principle calculations combining density functional theory and the full-potential linearized augmented plane wave (FP-LAPW) method are performed to investigate the electronic and magnetic structure of Pr2Co7 in its two polymorphic forms, (2:7 H) and (2:7 R), for the first time. This type of calculation was also performed for PrCo5 and PrCo2 intermetallics. We have computed the valence density of states separately for spin-up and spin-down states in order to investigate the electronic band structure. This is governed by the strong contribution of the partial DOS of 3d-Co bands compared to the partial DOS of the 4f-Pr bands. Such a high ferromagnetic state is discussed in terms of the strong spin polarization observed in the total DOS. The magnetic moments carried by the Co and Pr atoms located in several sites for all compounds are computed. These results mainly indicate that cobalt atoms make a dominant contribution to the magnetic moments. The notable difference in the atomic moments of Pr and Co atoms between different structural slabs is explained in terms of the magnetic characteristics of the PrCo2 and PrCo5 compounds and the local chemical environments of the Pr and Co atoms in different structural slabs of Pr2Co7. From spin-polarized calculations we have simulated the 3d and 4f band population to estimate the local magnetic moments. These results are in accordance with the magnetic moments calculated using the FP-LAPW method. In addition, the exchange interactions J ij are calculated and used as input for M(T) simulations. Involving the data obtained from the electronic structure calculations, the appropriate Padé Table is applied to simulate the magnetization M(T) and to estimate the mean-field Curie temperature. We report a fairly good agreement between the ab initio calculation of magnetization and Curie temperature with the experimental data.

Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga1-xMnxP (x = 0.03, 0.25, 0.5, and 0.75) Alloys.

PubMed

Laref, Amel; AlMudlej, Abeer; Laref, Slimane; Yang, Jun Tao; Xiong, Yong-Chen; Luo, Shi Jun

2017-07-07

Ab-initio calculations are performed to examine the electronic structures and magnetic properties of spin-polarized Ga 1- x Mn x P ( x = 0.03, 0.25, 0.5, and 0.75) ternary alloys. In order to perceive viable half-metallic (HM) states and unprecedented diluted magnetic semiconductors (DMSs) such as spintronic materials, the full potential linearized augmented plane wave method is utilized within the generalized gradient approximation (GGA). In order to tackle the correlation effects on 3d states of Mn atoms, we also employ the Hubbard U (GGA + U) technique to compute the magnetic properties of an Mn-doped GaP compound. We discuss the emerged global magnetic moments and the robustness of half-metallicity by varying the Mn composition in the GaP compound. Using GGA + U, the results of the density of states demonstrate that the incorporation of Mn develops a half-metallic state in the GaP compound with an engendered band gap at the Fermi level ( E F ) in the spin-down state. Accordingly, the half-metallic feature is produced through the hybridization of Mn-d and P-p orbitals. However, the half-metallic character is present at a low x composition with the GGA procedure. The produced magnetic state occurs in these materials, which is a consequence of the exchange interactions between the Mn-element and the host GaP system. For the considered alloys, we estimated the X-ray absorption spectra at the K edge of Mn. A thorough clarification of the pre-edge peaks is provided via the results of the theoretical absorption spectra. It is inferred that the valence state of Mn in Ga 1- x Mn x P alloys is +3. The predicted theoretical determinations surmise that the Mn-incorporated GaP semiconductor could inevitably be employed in spintronic devices.

Two symmetric n-type interfaces SrTiO{sub 3}/LaAlO{sub 3} in perovskite: Electronic properties from density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reshak, A. H., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu; Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis; Abu-Jafar, M. S., E-mail: maalidph@yahoo.co.uk, E-mail: mabujafar@najah.edu

2016-06-28

The first principles study of the (001) two symmetric n-type interfaces between two insulating perovskites, the nonpolar SrTiO{sub 3} (STO), and the polar LaAlO{sub 3} (LAO) was performed. We have analyzed the formation of metallic interface states between the STO and LAO heterointerfaces by using the all-electron full-potential linearized augmented plane-wave approach based on the density functional theory, within the local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA), and the Engel-Vosko GGA (EVGGA) formalism. It has been found that some bands cross the Fermi energy level (E{sub F}), forming a metallic nature of two symmetric n-type 6.5STO/1.5LAO interfaces withmore » density of states at E{sub F}, N(E{sub F}) of about 3.56 (state/eV/unit cell), and bare electronic specific heat coefficient (γ) of about 0.62 mJ/(mol cell K{sup 2}). The electronic band stature and the partial density of states in the vicinity of E{sub F} are mainly originated from Ti1,2,3,4-3dxy orbitals. These bands are responsible for the metallic behavior and the forming of the Fermi surface of the two symmetric n-type 6.5STO/1.5LAO interfaces. To obtain a clear map of the valence band electronic charge density distribution of the two symmetric n-type 6.5STO/1.5LAO interfaces, we have investigated the bond's nature and the interactions between the atoms. It reveals that the charge is attracted towards O atoms as it is clear that the O atoms are surrounded by uniform blue spheres which indicate the maximum charge accumulation.« less

Full-Wave Based Validation of Stripline Field Applicator For Low Frequency Material Measurements

DTIC Science & Technology

2009-03-01

16 3.3.1 Principal Solution. . . . . . . . . . . . . . . . . 17 3.3.2 Reflected Solution. . . . . . . . . . . . . . . . . 22 3.4 Applying...potential) [ 17 ]. The vector potential BCs are found to be Ax(x, y = ±h, z) = 0 ∀ x, z (3.2) ∂Ay(x, y = ±h, z) ∂y = 0 ∀ x, z (3.3) Az(x, y = ±h, z...solution at y = ±h, an inverse Fourier transform must be performed on the principal contribution 17 ηre ηim x x η-plane −jp jp Figure 3.2

Design of a dual linear polarization antenna using split ring resonators at X-band

NASA Astrophysics Data System (ADS)

Ahmed, Sadiq; Chandra, Madhukar

2017-11-01

Dual linear polarization microstrip antenna configurations are very suitable for high-performance satellites, wireless communication and radar applications. This paper presents a new method to improve the co-cross polarization discrimination (XPD) for dual linear polarized microstrip antennas at 10 GHz. For this, three various configurations of a dual linear polarization antenna utilizing metamaterial unit cells are shown. In the first layout, the microstrip patch antenna is loaded with two pairs of spiral ring resonators, in the second model, a split ring resonator is placed between two microstrip feed lines, and in the third design, a complementary split ring resonators are etched in the ground plane. This work has two primary goals: the first is related to the addition of metamaterial unit cells to the antenna structure which permits compensation for an asymmetric current distribution flow on the microstrip antenna and thus yields a symmetrical current distribution on it. This compensation leads to an important enhancement in the XPD in comparison to a conventional dual linear polarized microstrip patch antenna. The simulation reveals an improvement of 7.9, 8.8, and 4 dB in the E and H planes for the three designs, respectively, in the XPD as compared to the conventional dual linear polarized patch antenna. The second objective of this paper is to present the characteristics and performances of the designs of the spiral ring resonator (S-RR), split ring resonator (SRR), and complementary split ring resonator (CSRR) metamaterial unit cells. The simulations are evaluated using the commercial full-wave simulator, Ansoft High-Frequency Structure Simulator (HFSS).

Realistic Reflections for Marine Environments in Augmented Reality Training Systems

DTIC Science & Technology

2009-09-01

Static Backgrounds. Top: Agua Background. Bottom: Blue Background.............48 Figure 27. Ship Textures Used to Generate Reflections. In Order from...Like virtual simulations, augmented reality trainers can be configured to meet specific training needs and can be restarted and reused to train...Wave Distortion, Blurring and Shadow Many of the same methods outlined in Full Reflection shader were reused for the Physics shader. The same

Nonlinear dynamics near the stability margin in rotating pipe flow

NASA Technical Reports Server (NTRS)

Yang, Z.; Leibovich, S.

1991-01-01

The nonlinear evolution of marginally unstable wave packets in rotating pipe flow is studied. These flows depend on two control parameters, which may be taken to be the axial Reynolds number R and a Rossby number, q. Marginal stability is realized on a curve in the (R, q)-plane, and the entire marginal stability boundary is explored. As the flow passes through any point on the marginal stability curve, it undergoes a supercritical Hopf bifurcation and the steady base flow is replaced by a traveling wave. The envelope of the wave system is governed by a complex Ginzburg-Landau equation. The Ginzburg-Landau equation admits Stokes waves, which correspond to standing modulations of the linear traveling wavetrain, as well as traveling wave modulations of the linear wavetrain. Bands of wavenumbers are identified in which the nonlinear modulated waves are subject to a sideband instability.

Insight into the structural, electronic, elastic and optical properties of the alkali hydride compounds, XH (X = Rb and Cs)

NASA Astrophysics Data System (ADS)

Jaradat, Raed; Abu-Jafar, Mohammed; Abdelraziq, Issam; Mousa, Ahmad; Ouahrani, Tarik; Khenata, Rabah

2018-04-01

The equilibrium structural parameters, electronic and optical properties of the alkali hydrides RbH and CsH compounds in rock-salt (RS) and cesium chloride (CsCl) structures have been studied using the full-potential linearized augmented plane-wave (FP-LAPW) method. Wu and Cohen generalized gradient approximation (WC-GGA) was used for the exchange-correlation potential to compute the equilibrium structural parameters, such as the lattice constant (a0), the bulk modulus (B) and bulk modulus first order pressure derivative (B'). In addition to the WC-GGA, the modified Becke Johnson (mBJ) scheme has been also used to overcome the underestimation of the band gap energies. RbH and CsH compounds are found to be semiconductors (wide energy-band gap) using the WC-GGA method, while they are insulators using the mBJ-GGA method. Elastic constants, mechanical and thermodynamic properties were obtained by using the IRelast package. RbH and CsH compounds at ambient pressure are mechanically stable in RS and CsCl structures; they satisfy the Born mechanical stability criteria. Elastic constants (Cij), bulk modulus (B), shear modulus (S) and Debye temperatures (θD) of RbH and CsH compounds decrease as the alkali radius increases. The RS structure of these compounds at ambient conditions is mechanically stronger than CsCl structure. RbH and CsH in RS and CsCl structures are suitable as dielectric compounds. The wide direct energy band gap for these compounds make them promising compounds for optoelectronic UV device applications. Both RbH and CsH have a wide absorption region, on the other hand RbH absorption is very huge compared to the CsH absorption, RbH is an excellent absorbent material, maximum absorption regions are located in the middle ultraviolet (MUV) region and far ultraviolet (FUV) region. The absorption coefficient α (w), imaginary part of the dielectric constant ɛ2(w) and the extinction coefficient k(w) vary in the same way. The present calculated results are in good agreement with the experimental data, indicating the high accuracy of the performed calculations and reliability of the obtained results.

An ab initio study of the adsorption and dissociation of molecular oxygen on the (0 0 0 1) surface of double hexagonal close-packed americium

NASA Astrophysics Data System (ADS)

Dholabhai, Pratik P.; Atta-Fynn, Raymond; Ray, Asok K.

2008-12-01

In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of molecular adsorption on the double hexagonal close-packed (dhcp) americium (Am) (0 0 0 1) surface. Specifically, molecular oxygen adsorption on the (0 0 0 1) surface of dhcp Am has been studied in detail within the framework of density functional theory using a full-potential all-electron linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method. Dissociative adsorption is found to be energetically more favorable compared to molecular adsorption. Chemisorption energies were optimized with respect to the distance of adsorbates from the surface for three approach positions at three adsorption sites, namely t1 (one-fold top), b2 (two-fold bridge), and h3 (three-fold hollow) sites. Chemisorption energies were computed at the scalar-relativistic-no-spin-orbit-coupling (SR-NSOC) and at the fully relativistic-with-spin-orbit-coupling (FR-SOC) levels of theory. The most stable configuration corresponds to a horizontal approach molecular dissociation with the oxygen atoms occupying neighboring h3 sites, with chemisorption energies at the NSOC and SOC theoretical levels being 9.395 and 9.886 eV, respectively. The corresponding distances of the oxygen molecule from the surface and oxygen-oxygen distance were found to be 0.953 and 3.731 Å, respectively. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than those with NSOC in the 0.089-0.493 eV range. The work functions and net magnetic moments, respectively, increased and decreased in all cases compared to corresponding quantities of the bare dhcp-Am (0 0 0 1) surface. Adsorbate-substrate interactions have been analyzed in detail using partial charges inside muffin-tin spheres, difference charge density distributions, and the local density of states. The effects, if any, of chemisorption on Am5f electron localization-delocalization characteristics in the vicinity of the Fermi level are also discussed.

Lee waves, benign and malignant

NASA Technical Reports Server (NTRS)

Wurtele, M. G.; Datta, A.

1992-01-01

The flow of an incompressible, stratified fluid over an obstacle will produce an oscillation in which buoyancy is the restoring force, called a gravity wave. For disturbances of this scale, the atmosphere may be treated as incompressible; and even the linear approximation will explain many of the phenomena observed in the lee of mountains. However, nonlinearities arise in two ways: (1) through the large (scaled) size of the mountain, and (2) from dynamically singular levels in the fluid field. These produce a complicated array of phenomena that present hazards to aircraft and to lee surface areas. If there is no dynamic barrier, these waves can penetrate vertically into the middle atmosphere (30-100 km attitude), where recent observations show them to be of a length scale that must involve the Coriolis force in any modeling. At these altitudes, the amplitude of the waves is very large, and the waves are studied with a view to their potential impact on the projected National Aerospace Plane. This paper presents the results of analyses and state-of-the-art numerical simulations, validated where possible by observational data.

Nonlinear guided wave propagation in prestressed plates.

PubMed

Pau, Annamaria; Lanza di Scalea, Francesco

2015-03-01

The measurement of stress in a structure presents considerable interest in many fields of engineering. In this paper, the diagnostic potential of nonlinear elastic guided waves in a prestressed plate is investigated. To do so, an analytical model is formulated accounting for different aspects involved in the phenomenon. The fact that the initial strains can be finite is considered using the Green Lagrange strain tensor, and initial and final configurations are not merged, as it would be assumed in the infinitesimal strain theory. Moreover, an appropriate third-order expression of the strain energy of the hyperelastic body is adopted to account for the material nonlinearities. The model obtained enables to investigate both the linearized case, which gives the variation of phase and group velocity as a function of the initial stress, and the nonlinear case, involving second-harmonic generation as a function of the initial state of stress. The analysis is limited to Rayleigh-Lamb waves propagating in a plate. Three cases of initial prestress are considered, including prestress in the direction of the wave propagation, prestress orthogonal to the direction of wave propagation, and plane isotropic stress.

Determination of many-electron basis functions for a quantum Hall ground state using Schur polynomials

NASA Astrophysics Data System (ADS)

Mandal, Sudhansu S.; Mukherjee, Sutirtha; Ray, Koushik

2018-03-01

A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis functions. Given only the flux and the number of electrons describing an incompressible state, we use the combinatorics of partitioning the flux among the electrons to derive the basis wave-functions as linear combinations of Schur polynomials. The procedure ensures that the basis wave-functions form representations of the angular momentum algebra. We exemplify the method by deriving the basis functions for the 5/2 quantum Hall state with a few particles. We find that one of the basis functions is precisely the Moore-Read Pfaffian wave function.

Transition operators in electromagnetic-wave diffraction theory - General theory

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1992-01-01

A formal theory is developed for the scattering of time-harmonic electromagnetic waves from impenetrable immobile obstacles with given linear, homogeneous, and generally nonlocal boundary conditions of Leontovich (impedance) type for the wave of the obstacle's surface. The theory is modeled on the complete Green's function and the transition (T) operator in time-independent formal scattering theory of nonrelativistic quantum mechanics. An expression for the differential scattering cross section for plane electromagnetic waves is derived in terms of certain matrix elements of the T operator for the obstacle.

Linear shoaling of free-surface waves in multi-layer non-hydrostatic models

NASA Astrophysics Data System (ADS)

Bai, Yefei; Cheung, Kwok Fai

2018-01-01

The capability to describe shoaling over sloping bottom is fundamental to modeling of coastal wave transformation. The linear shoaling gradient provides a metric to measure this property in non-hydrostatic models with layer-integrated formulations. The governing equations in Boussinesq form facilitate derivation of the linear shoaling gradient, which is in the form of a [ 2 P + 2 , 2 P ] expansion of the water depth parameter kd with P equal to 1 for a one-layer model and (4 N - 4) for an N-layer model. The expansion reproduces the analytical solution from Airy wave theory at the shallow water limit and maintains a reasonable approximation up to kd = 1.2 and 2 for the one and two-layer models. Additional layers provide rapid and monotonic convergence of the shoaling gradient into deep water. Numerical experiments of wave propagation over a plane slope illustrate manifestation of the shoaling errors through the transformation processes from deep to shallow water. Even though outside the zone of active wave transformation, shoaling errors from deep to intermediate water are cumulative to produce appreciable impact to the wave amplitude in shallow water.

Matter-wave solitons supported by quadrupole-quadrupole interactions and anisotropic discrete lattices

NASA Astrophysics Data System (ADS)

Zhong, Rong-Xuan; Huang, Nan; Li, Huang-Wu; He, He-Xiang; Lü, Jian-Tao; Huang, Chun-Qing; Chen, Zhao-Pin

2018-04-01

We numerically and analytically investigate the formations and features of two-dimensional discrete Bose-Einstein condensate solitons, which are constructed by quadrupole-quadrupole interactional particles trapped in the tunable anisotropic discrete optical lattices. The square optical lattices in the model can be formed by two pairs of interfering plane waves with different intensities. Two hopping rates of the particles in the orthogonal directions are different, which gives rise to a linear anisotropic system. We find that if all of the pairs of dipole and anti-dipole are perpendicular to the lattice panel and the line connecting the dipole and anti-dipole which compose the quadrupole is parallel to horizontal direction, both the linear anisotropy and the nonlocal nonlinear one can strongly influence the formations of the solitons. There exist three patterns of stable solitons, namely horizontal elongation quasi-one-dimensional discrete solitons, disk-shape isotropic pattern solitons and vertical elongation quasi-continuous solitons. We systematically demonstrate the relationships of chemical potential, size and shape of the soliton with its total norm and vertical hopping rate and analytically reveal the linear dispersion relation for quasi-one-dimensional discrete solitons.

Temperature dependences of the electric polarization and wave number of incommensurate structures in multiferroics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pikin, S. A., E-mail: pikin@ns.crys.ras.ru

2016-05-15

It is shown that the electric polarization and wave number of incommensurate modulations, proportional to each other, increase according to the Landau law in spin multiferroic cycloids near the Néel temperature. In this case, the constant magnetization component (including the one for a conical spiral) is oriented perpendicular to the spin incommensurability wave vector. A similar temperature behavior should manifest itself for spin helicoids, the axes of which are oriented parallel to the polarization vector but their spin rotation planes are oriented perpendicular to the antiferromagnetic order plane. When the directions of axes of the magnetization helicoid and polarization vectormore » coincide, the latter is quadratic with respect to magnetization and linearly depends on temperature, whereas the incommensurate-modulation wave number barely depends on temperature. Structural distortions of unit cells for multiferroics of different types determine their axial behavior.« less

Wave-induced fluid flow in random porous media: Attenuation and dispersion of elastic waves

NASA Astrophysics Data System (ADS)

Müller, Tobias M.; Gurevich, Boris

2005-05-01

A detailed analysis of the relationship between elastic waves in inhomogeneous, porous media and the effect of wave-induced fluid flow is presented. Based on the results of the poroelastic first-order statistical smoothing approximation applied to Biot's equations of poroelasticity, a model for elastic wave attenuation and dispersion due to wave-induced fluid flow in 3-D randomly inhomogeneous poroelastic media is developed. Attenuation and dispersion depend on linear combinations of the spatial correlations of the fluctuating poroelastic parameters. The observed frequency dependence is typical for a relaxation phenomenon. Further, the analytic properties of attenuation and dispersion are analyzed. It is shown that the low-frequency asymptote of the attenuation coefficient of a plane compressional wave is proportional to the square of frequency. At high frequencies the attenuation coefficient becomes proportional to the square root of frequency. A comparison with the 1-D theory shows that attenuation is of the same order but slightly larger in 3-D random media. Several modeling choices of the approach including the effect of cross correlations between fluid and solid phase properties are demonstrated. The potential application of the results to real porous materials is discussed. .

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

DOE PAGES

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; ...

2018-02-07

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context ofmore » extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.« less

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context ofmore » extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.« less

Isotropic transmission of magnon spin information without a magnetic field.

PubMed

Haldar, Arabinda; Tian, Chang; Adeyeye, Adekunle Olusola

2017-07-01

Spin-wave devices (SWD), which use collective excitations of electronic spins as a carrier of information, are rapidly emerging as potential candidates for post-semiconductor non-charge-based technology. Isotropic in-plane propagating coherent spin waves (magnons), which require magnetization to be out of plane, is desirable in an SWD. However, because of lack of availability of low-damping perpendicular magnetic material, a usually well-known in-plane ferrimagnet yttrium iron garnet (YIG) is used with a large out-of-plane bias magnetic field, which tends to hinder the benefits of isotropic spin waves. We experimentally demonstrate an SWD that eliminates the requirement of external magnetic field to obtain perpendicular magnetization in an otherwise in-plane ferromagnet, Ni 80 Fe 20 or permalloy (Py), a typical choice for spin-wave microconduits. Perpendicular anisotropy in Py, as established by magnetic hysteresis measurements, was induced by the exchange-coupled Co/Pd multilayer. Isotropic propagation of magnon spin information has been experimentally shown in microconduits with three channels patterned at arbitrary angles.

Isotropic transmission of magnon spin information without a magnetic field

PubMed Central

Haldar, Arabinda; Tian, Chang; Adeyeye, Adekunle Olusola

2017-01-01

Spin-wave devices (SWD), which use collective excitations of electronic spins as a carrier of information, are rapidly emerging as potential candidates for post-semiconductor non-charge-based technology. Isotropic in-plane propagating coherent spin waves (magnons), which require magnetization to be out of plane, is desirable in an SWD. However, because of lack of availability of low-damping perpendicular magnetic material, a usually well-known in-plane ferrimagnet yttrium iron garnet (YIG) is used with a large out-of-plane bias magnetic field, which tends to hinder the benefits of isotropic spin waves. We experimentally demonstrate an SWD that eliminates the requirement of external magnetic field to obtain perpendicular magnetization in an otherwise in-plane ferromagnet, Ni80Fe20 or permalloy (Py), a typical choice for spin-wave microconduits. Perpendicular anisotropy in Py, as established by magnetic hysteresis measurements, was induced by the exchange-coupled Co/Pd multilayer. Isotropic propagation of magnon spin information has been experimentally shown in microconduits with three channels patterned at arbitrary angles. PMID:28776033

Analytical model for vibration prediction of two parallel tunnels in a full-space

NASA Astrophysics Data System (ADS)

He, Chao; Zhou, Shunhua; Guo, Peijun; Di, Honggui; Zhang, Xiaohui

2018-06-01

This paper presents a three-dimensional analytical model for the prediction of ground vibrations from two parallel tunnels embedded in a full-space. The two tunnels are modelled as cylindrical shells of infinite length, and the surrounding soil is modelled as a full-space with two cylindrical cavities. A virtual interface is introduced to divide the soil into the right layer and the left layer. By transforming the cylindrical waves into the plane waves, the solution of wave propagation in the full-space with two cylindrical cavities is obtained. The transformations from the plane waves to cylindrical waves are then used to satisfy the boundary conditions on the tunnel-soil interfaces. The proposed model provides a highly efficient tool to predict the ground vibration induced by the underground railway, which accounts for the dynamic interaction between neighbouring tunnels. Analysis of the vibration fields produced over a range of frequencies and soil properties is conducted. When the distance between the two tunnels is smaller than three times the tunnel diameter, the interaction between neighbouring tunnels is highly significant, at times in the order of 20 dB. It is necessary to consider the interaction between neighbouring tunnels for the prediction of ground vibrations induced underground railways.

Dirac electron in a chiral space-time crystal created by counterpropagating circularly polarized plane electromagnetic waves

NASA Astrophysics Data System (ADS)

Borzdov, G. N.

2017-10-01

The family of solutions to the Dirac equation for an electron moving in an electromagnetic lattice with the chiral structure created by counterpropagating circularly polarized plane electromagnetic waves is obtained. At any nonzero quasimomentum, the dispersion equation has two solutions which specify bispinor wave functions describing electron states with different energies and mean values of momentum and spin operators. The inversion of the quasimomentum results in two other linearly independent solutions. These four basic wave functions are uniquely defined by eight complex scalar functions (structural functions), which serve as convenient building blocks of the relations describing the electron properties. These properties are illustrated in graphical form over a wide range of quasimomenta. The superpositions of two basic wave functions describing different spin states and corresponding to (i) the same quasimomentum (unidirectional electron states with the spin precession) and (ii) the two equal-in-magnitude but oppositely directed quasimomenta (bidirectional electron states) are also treated.

A fully polarimetric scattering model for a coniferous forest

NASA Technical Reports Server (NTRS)

Karam, M. A.; Fung, A. K.; Lopes, A.; Mougin, E.

1991-01-01

For an elliptically polarized plane wave exciting a coniferous forested canopy a fully polarimetric scattering model has been developed to account for the size and orientation distributions of each forest constituent. A canopy is divided into three layers over a rough interface. The upper two layers represent the crown with its constituents (leaves, stems, and branches). The lower layer stands for the trunks and the rough interface is the canopy-ground interface. For a plane wave exciting the canopy, the explicit expressions for the bistatic scattering coefficient associated with each scattering mechanism are given. For an elliptically polarized incidence wave, the present model can be recast in a form suitable for polarimetric wave synthesis. The model validation is justified by comparing the measured and the calculated values of the backscattering coefficients for a linearly polarized incident wave. The comparison is made over a wide range of frequencies and incident angles. Numerical simulations are conducted to calculate the radar polarization signature of the canopy for different incident frequencies and angles.

Scattering and Polarization Measurements Using the PL/OPA Low Altitude Lidar

DTIC Science & Technology

1990-12-20

66 A.3.2 Application to Lidar Data .. .. .. .. .. ... ... ... .. 70 References 72 iv List of Figures 1 The Poincare ... the vcctor in the I __ plane is the degree of linear polarization (defined as [Q2 + U2 II/2 /1). The component of the vector along the K axis is the ...scattering refers to the scattering of a monochromatic electromagr1tic plane wave by a spherically shaped, homogeneous, isotropic dielectric and conducting

Pushing, pulling and electromagnetic radiation force cloaking by a pair of conducting cylindrical particles

NASA Astrophysics Data System (ADS)

Mitri, F. G.

2018-02-01

The present analysis shows that two conducting cylindrical particles illuminated by an axially-polarized electric field of plane progressive waves at arbitrary incidence will attract, repel or become totally cloaked (i.e., invisible to the transfer of linear momentum carried by the incident waves), depending on their sizes, the interparticle distance as well as the angle of incidence of the incident field. Based on the rigorous multipole expansion method and the translational addition theorem of cylindrical wave functions, the electromagnetic (EM) radiation forces arising from multiple scattering effects between a pair of perfectly conducting cylindrical particles of circular cross-sections are derived and computed. An effective incident field on a particular particle is determined first, and used subsequently with its corresponding scattered field to derive the closed-form analytical expressions for the radiation force vector components. The mathematical expressions for the EM radiation force components (i.e. longitudinal and transverse) are exact, and have been formulated in partial-wave series expansions in cylindrical coordinates involving the angle of incidence, the interparticle distance and the expansion coefficients. Numerical examples illustrate the analysis for two perfectly conducting circular cylinders in a homogeneous nonmagnetic medium of wave propagation. The computations for the dimensionless radiation force functions are performed with particular emphasis on varying the angle of incidence, the interparticle distance, and the sizes of the particles. Depending on the interparticle distance and angle of incidence, the cylinders yield total neutrality (or invisibility); they experience no force and become unresponsive to the transfer of the EM linear momentum due to multiple scattering cancellation effects. Moreover, pushing or pulling EM forces between the two cylinders arise depending on the interparticle distance, the angle of incidence and their size parameters. This study provides a complete analytical method and computations for the longitudinal and transverse radiation force components in the multiple scattering of EM plane progressive waves with potential applications in particle manipulation, optically-engineered metamaterials with reconfigurable periodicities and cloaking devices to name a few examples.

Shallow Water Quasi-Geostrophic Theory on the Sphere

NASA Astrophysics Data System (ADS)

Schubert, Wayne H.; Taft, Richard K.; Silvers, Levi G.

2009-02-01

Quasi-geostrophic theory forms the basis for much of our understanding of mid-latitude atmospheric dynamics. The theory is typically presented in either its f-plane form or its β-plane form. However, for many applications, including diagnostic use in global climate modeling, a fully spherical version would be most useful. Such a global theory does in fact exist and has for many years, but few in the scientific community seem to have ever been aware of it. In the context of shallow water dynamics, it is shown that the spherical version of quasigeostrophic theory is easily derived (re-derived) based on a partitioning of the flow between nondivergent and irrotational components, as opposed to a partitioning between geostrophic and ageostrophic components. In this way, the invertibility principle is expressed as a relation between the streamfunction and the potential vorticity, rather than between the geopotential and the potential vorticity. This global theory is then extended by showing that the invertibility principle can be solved analytically using spheroidal harmonic transforms, an advancement that greatly improves the usefulness of this "forgotten" theory. When the governing equation for the time evolution of the potential vorticity is linearized about a state of rest, a simple Rossby-Haurwitz wave dispersion relation is derived and examined. These waves have a horizontal structure described by spheroidal harmonics, and the Rossby-Haurwitz wave frequencies are given in terms of the eigenvalues of the spheroidal harmonic operator. Except for sectoral harmonics with low zonal wavenumber, the quasi-geostrophic Rossby-Haurwitz frequencies agree very well with those calculated from the primitive equations. One of the many possible applications of spherical quasi-geostrophic theory is to the study of quasi-geostrophic turbulence on the sphere. In this context, the theory is used to derive an anisotropic Rhines barrier in three-dimensional wavenumber space.

Dynamics of coupled mode solitons in bursting neural networks

NASA Astrophysics Data System (ADS)

Nfor, N. Oma; Ghomsi, P. Guemkam; Moukam Kakmeni, F. M.

2018-02-01

Using an electrically coupled chain of Hindmarsh-Rose neural models, we analytically derived the nonlinearly coupled complex Ginzburg-Landau equations. This is realized by superimposing the lower and upper cutoff modes of wave propagation and by employing the multiple scale expansions in the semidiscrete approximation. We explore the modified Hirota method to analytically obtain the bright-bright pulse soliton solutions of our nonlinearly coupled equations. With these bright solitons as initial conditions of our numerical scheme, and knowing that electrical signals are the basis of information transfer in the nervous system, it is found that prior to collisions at the boundaries of the network, neural information is purely conveyed by bisolitons at lower cutoff mode. After collision, the bisolitons are completely annihilated and neural information is now relayed by the upper cutoff mode via the propagation of plane waves. It is also shown that the linear gain of the system is inextricably linked to the complex physiological mechanisms of ion mobility, since the speeds and spatial profiles of the coupled nerve impulses vary with the gain. A linear stability analysis performed on the coupled system mainly confirms the instability of plane waves in the neural network, with a glaring example of the transition of weak plane waves into a dark soliton and then static kinks. Numerical simulations have confirmed the annihilation phenomenon subsequent to collision in neural systems. They equally showed that the symmetry breaking of the pulse solution of the system leaves in the network static internal modes, sometime referred to as Goldstone modes.

Dynamics of coupled mode solitons in bursting neural networks.

PubMed

Nfor, N Oma; Ghomsi, P Guemkam; Moukam Kakmeni, F M

2018-02-01

Using an electrically coupled chain of Hindmarsh-Rose neural models, we analytically derived the nonlinearly coupled complex Ginzburg-Landau equations. This is realized by superimposing the lower and upper cutoff modes of wave propagation and by employing the multiple scale expansions in the semidiscrete approximation. We explore the modified Hirota method to analytically obtain the bright-bright pulse soliton solutions of our nonlinearly coupled equations. With these bright solitons as initial conditions of our numerical scheme, and knowing that electrical signals are the basis of information transfer in the nervous system, it is found that prior to collisions at the boundaries of the network, neural information is purely conveyed by bisolitons at lower cutoff mode. After collision, the bisolitons are completely annihilated and neural information is now relayed by the upper cutoff mode via the propagation of plane waves. It is also shown that the linear gain of the system is inextricably linked to the complex physiological mechanisms of ion mobility, since the speeds and spatial profiles of the coupled nerve impulses vary with the gain. A linear stability analysis performed on the coupled system mainly confirms the instability of plane waves in the neural network, with a glaring example of the transition of weak plane waves into a dark soliton and then static kinks. Numerical simulations have confirmed the annihilation phenomenon subsequent to collision in neural systems. They equally showed that the symmetry breaking of the pulse solution of the system leaves in the network static internal modes, sometime referred to as Goldstone modes.

Acoustic plane wave diffraction from a truncated semi-infinite cone in axial irradiation

NASA Astrophysics Data System (ADS)

Kuryliak, Dozyslav; Lysechko, Victor

2017-11-01

The diffraction problem of the plane acoustic wave on the semi-infinite truncated soft and rigid cones in the case of axial incidence is solved. The problem is formulated as a boundary-value problem in terms of Helmholtz equation, with Dirichlet and Neumann boundary conditions, for scattered velocity potential. The incident field is taken to be the total field of semi-infinite cone, the expression of which is obtained by solving the auxiliary diffraction problem by the use of Kontorovich-Lebedev integral transformation. The diffracted field is sought via the expansion in series of the eigenfunctions for subdomains of the Helmholtz equation taking into account the edge condition. The corresponding diffraction problem is reduced to infinite system of linear algebraic equations (ISLAE) making use of mode matching technique and orthogonality properties of the Legendre functions. The method of analytical regularization is applied in order to extract the singular part in ISLAE, invert it exactly and reduce the problem to ISLAE of the second kind, which is readily amenable to calculation. The numerical solution of this system relies on the reduction method; and its accuracy depends on the truncation order. The case of degeneration of the truncated semi-infinite cone into an aperture in infinite plane is considered. Characteristic features of diffracted field in near and far fields as functions of cone's parameters are examined.

Fast, purely growing collisionless reconnection as an eigenfunction problem related to but not involving linear whistler waves

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bellan, Paul M.

If either finite electron inertia or finite resistivity is included in 2D magnetic reconnection, the two-fluid equations become a pair of second-order differential equations coupling the out-of-plane magnetic field and vector potential to each other to form a fourth-order system. The coupling at an X-point is such that out-of-plane even-parity electric and odd-parity magnetic fields feed off each other to produce instability if the scale length on which the equilibrium magnetic field changes is less than the ion skin depth. The instability growth rate is given by an eigenvalue of the fourth-order system determined by boundary and symmetry conditions. Themore » instability is a purely growing mode, not a wave, and has growth rate of the order of the whistler frequency. The spatial profile of both the out-of-plane electric and magnetic eigenfunctions consists of an inner concave region having extent of the order of the electron skin depth, an intermediate convex region having extent of the order of the equilibrium magnetic field scale length, and a concave outer exponentially decaying region. If finite electron inertia and resistivity are not included, the inner concave region does not exist and the coupled pair of equations reduces to a second-order differential equation having non-physical solutions at an X-point.« less

Quantum reflection in the linearly downward potential

NASA Astrophysics Data System (ADS)

Chamnan, N.; Krunavakarn, B.

2017-09-01

In this work, the motion of a particle in one dimension under the influence of the linearly downward potential well is studied within the context of the non-relativistic quantum mechanics. The attention is paid on the paradoxical phenomenon of the reflection of a particle that is in contrast between classical and quantum physics. Classically, the reflection effect occurs only at a potential barrier. To demonstrate such counter-intuitive phenomenon, the Schrödinger equation is solved to obtain the reflection coefficient in the scattering state by considering an incident particle that is represented by a monochromatic plane wave having an energy E > 0, propagates freely from left to right, pass through the potential well. The continuity conditions at boundaries give the desired result that is expressed in terms of the Airy functions which depends on the incident energy E, the strength jV 0 j and the range L of the well. The value of the reflection coefficient R lies in the interval 0 < R < 1, and its behavior is the decreasing function with respect to the range L.

Spatial Instability of the Linearly Polarized Plane Wave in a Cubic Crystal

NASA Astrophysics Data System (ADS)

Kuz'mina, M. S.; Khazanov, E. A.

2016-12-01

We study theoretically the development of a small-scale spatial instability of a plane wave in a cubic crystal with [111], [001] and [101] orientations. It is shown that in the [111] oriented crystals the instability develops at lower intensities than in the [001] and [101] oriented crystals. In the latter two crystals, the instability can significantly be suppressed by choosing the optimal radiation polarization. It is found that in the case of a small B integral, the method of temporal contrast enhancement of laser pulses by generating an orthogonal polarization achieves the largest efficiency with the [101] orientation, while the [001] orientation is more preferable for B > 3.

Faraday rotation of Automatic Dependent Surveillance Broadcast (ADS-B) signals as a method of ionospheric characterization

NASA Astrophysics Data System (ADS)

Cushley, A. C.; Kabin, K.; Noel, J. M. A.

2017-12-01

Radio waves propagating through plasma in the Earth's ambient magnetic field experience Faraday rotation; the plane of the electric field of a linearly polarized wave changes as a function of the distance travelled through a plasma. Linearly polarized radio waves at 1090 MHz frequency are emitted by Automatic Dependent Surveillance Broadcast (ADS-B) devices which are installed on most commercial aircraft. These radio waves can be detected by satellites in low earth orbits, and the change of the polarization angle caused by propagation through the terrestrial ionosphere can be measured. In this work we discuss how these measurements can be used to characterize the ionospheric conditions. In the present study, we compute the amount of Faraday rotation from a prescribed total electron content value and two of the profile parameters of the NeQuick model.

An analytic model for buoyancy resonances in protoplanetary disks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lubow, Stephen H.; Zhu, Zhaohuan, E-mail: lubow@stsci.edu, E-mail: zhzhu@astro.princeton.edu

2014-04-10

Zhu et al. found in three-dimensional shearing box simulations a new form of planet-disk interaction that they attributed to a vertical buoyancy resonance in the disk. We describe an analytic linear model for this interaction. We adopt a simplified model involving azimuthal forcing that produces the resonance and permits an analytic description of its structure. We derive an analytic expression for the buoyancy torque and show that the vertical torque distribution agrees well with the results of the Athena simulations and a Fourier method for linear numerical calculations carried out with the same forcing. The buoyancy resonance differs from themore » classic Lindblad and corotation resonances in that the resonance lies along tilted planes. Its width depends on damping effects and is independent of the gas sound speed. The resonance does not excite propagating waves. At a given large azimuthal wavenumber k{sub y} > h {sup –1} (for disk thickness h), the buoyancy resonance exerts a torque over a region that lies radially closer to the corotation radius than the Lindblad resonance. Because the torque is localized to the region of excitation, it is potentially subject to the effects of nonlinear saturation. In addition, the torque can be reduced by the effects of radiative heat transfer between the resonant region and its surroundings. For each azimuthal wavenumber, the resonance establishes a large scale density wave pattern in a plane within the disk.« less

Acoustic manipulation of oscillating spherical bodies: Emergence of axial negative acoustic radiation force

NASA Astrophysics Data System (ADS)

Rajabi, Majid; Mojahed, Alireza

2016-11-01

In this paper, emergence of negative axial acoustic radiation force on a rigid oscillating spherical body is investigated for acoustic manipulation purposes. The problem of plane acoustic wave scattering from an oscillating spherical body submerged in an ideal acoustic fluid medium is solved. For the case of oscillating direction collinear with the wave propagation wave number vector (desired path), it has been shown that the acoustic radiation force, as a result of nonlinear acoustic wave interaction with bodies can be expressed as a linear function of incident wave field and the oscillation properties of the oscillator (i.e., amplitude and phase of oscillation). The negative (i.e., pulling effects) and positive (i.e., pushing effects) radiation force situations are divided in oscillation complex plane with a specific frequency-dependant straight line. This characteristic line defines the radiation force cancellation state. In order to investigate the stability of the mentioned manipulation strategy, the case of misaligned oscillation of sphere with the wave propagation direction is studied. The proposed methodology may suggest a novel concept of single-beam acoustic handling techniques based on smart carriers.

Longitudinal wave function control in single quantum dots with an applied magnetic field

PubMed Central

Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A.; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

2015-01-01

Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots. PMID:25624018

Longitudinal wave function control in single quantum dots with an applied magnetic field.

PubMed

Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

2015-01-27

Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots.

Free energy and phase transition of the matrix model on a plane wave

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hadizadeh, Shirin; Ramadanovic, Bojan; Semenoff, Gordon W.

2005-03-15

It has recently been observed that the weakly coupled plane-wave matrix model has a density of states which grows exponentially at high energy. This implies that the model has a phase transition. The transition appears to be of first order. However, its exact nature is sensitive to interactions. In this paper, we analyze the effect of interactions by computing the relevant parts of the effective potential for the Polyakov loop operator in the finite temperature plane-wave matrix model to three-loop order. We show that the phase transition is indeed of first order. We also compute the correction to the Hagedornmore » temperature to order two loops.« less

Full-field drift Hamiltonian particle orbits in 3D geometry

NASA Astrophysics Data System (ADS)

Cooper, W. A.; Graves, J. P.; Brunner, S.; Isaev, M. Yu

2011-02-01

A Hamiltonian/Lagrangian theory to describe guiding centre orbit drift motion which is canonical in the Boozer coordinate frame has been extended to include full electromagnetic perturbed fields in anisotropic pressure 3D equilibria with nested magnetic flux surfaces. A redefinition of the guiding centre velocity to eliminate the motion due to finite equilibrium radial magnetic fields and the choice of a gauge condition that sets the radial component of the electromagnetic vector potential to zero are invoked to guarantee that the Boozer angular coordinates retain the canonical structure. The canonical momenta are identified and the guiding centre particle radial drift motion and parallel gyroradius evolution are derived. The particle coordinate position is linearly modified by wave-particle interactions. All the nonlinear wave-wave interactions appear explicitly only in the evolution of the parallel gyroradius. The radial variation of the electrostatic potential is related to the binormal component of the displacement vector for MHD-type perturbations. The electromagnetic vector potential projections can then be determined from the electrostatic potential and the radial component of the MHD displacement vector.

Full-wave and ray-based modeling of cross-beam energy transfer between laser beams with distributed phase plates and polarization smoothing

DOE PAGES

Follett, R. K.; Edgell, D. H.; Froula, D. H.; ...

2017-10-20

Radiation-hydrodynamic simulations of inertial confinement fusion (ICF) experiments rely on ray-based cross-beam energy transfer (CBET) models to calculate laser energy deposition. The ray-based models assume locally plane-wave laser beams and polarization averaged incoherence between laser speckles for beams with polarization smoothing. The impact of beam speckle and polarization smoothing on crossbeam energy transfer (CBET) are studied using the 3-D wave-based laser-plasma-interaction code LPSE. The results indicate that ray-based models under predict CBET when the assumption of spatially averaged longitudinal incoherence across the CBET interaction region is violated. A model for CBET between linearly-polarized speckled beams is presented that uses raymore » tracing to solve for the real speckle pattern of the unperturbed laser beams within the eikonal approximation and gives excellent agreement with the wavebased calculations. Lastly, OMEGA-scale 2-D LPSE calculations using ICF relevant plasma conditions suggest that the impact of beam speckle on laser absorption calculations in ICF implosions is small (< 1%).« less

Full-wave and ray-based modeling of cross-beam energy transfer between laser beams with distributed phase plates and polarization smoothing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Follett, R. K.; Edgell, D. H.; Froula, D. H.

Radiation-hydrodynamic simulations of inertial confinement fusion (ICF) experiments rely on ray-based cross-beam energy transfer (CBET) models to calculate laser energy deposition. The ray-based models assume locally plane-wave laser beams and polarization averaged incoherence between laser speckles for beams with polarization smoothing. The impact of beam speckle and polarization smoothing on crossbeam energy transfer (CBET) are studied using the 3-D wave-based laser-plasma-interaction code LPSE. The results indicate that ray-based models under predict CBET when the assumption of spatially averaged longitudinal incoherence across the CBET interaction region is violated. A model for CBET between linearly-polarized speckled beams is presented that uses raymore » tracing to solve for the real speckle pattern of the unperturbed laser beams within the eikonal approximation and gives excellent agreement with the wavebased calculations. Lastly, OMEGA-scale 2-D LPSE calculations using ICF relevant plasma conditions suggest that the impact of beam speckle on laser absorption calculations in ICF implosions is small (< 1%).« less

S-Wave Dispersion Relations: Exact Left Hand E-Plane Discontinuity from the Born Series

NASA Technical Reports Server (NTRS)

Bessis, D.; Temkin, A.

1999-01-01

We show, for a superposition of Yukawa potentials, that the left hand cut discontinuity in the complex E plane of the (S-wave) scattering amplitude is given exactly, in an interval depending on n, by the discontinuity of the Born series stopped at order n. This also establishes an inverse and unexpected correspondence of the Born series at positive high energies and negative low energies. We can thus construct a viable dispersion relation (DR) for the partial (S-) wave amplitude. The high numerical precision achievable by the DR is demonstrated for the exponential potential at zero scattering energy. We also briefly discuss the extension of our results to Field Theory.

A 94 GHz imaging array using slot line radiators. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Korzeniowski, T. L.

1985-01-01

A planar endfire slotted-line antenna structure was investigated. It was found that the H-plane beamwidths are basically dependent upon the substrate properties, whereas the E-plane beamwidths are more strongly a function of the slot's shape and size. It is shown that these antennas produce symmetrical E and H-plane beamwidths while following Zucker's standard traveling-wave antenna beamwidth curves over some range of antenna normalized length. An empircally derived design formula for effective substrate thickness is shown to predict this range for linearly tapered slotted-line antennas. The experimental imaging properties of these arrays are presented and imaging theory is discussed. It is shown that a minimum spacing of elements is necessary for exact reconstruction for a sampled image in a diffraction limited system. Because these LTSA elements employ the traveling-wave mechanism of radiation, they can be spaced two times closer than a conical feed horn of comparable beamwidth.

Structural, electronic, elastic and thermodynamic properties of Li2ZrO3: A comprehensive study using DFT formalism

NASA Astrophysics Data System (ADS)

Chattaraj, D.

2017-12-01

Lithium zirconate is considered to be potential tritium breeder material for fusion reactors. Here I report a comprehensive study on structural, electronic, elastic, and thermodynamic properties of Li2ZrO3 using plane wave based density functional theory. While the electron-ion interaction term has been described by projected-augmented wave method, the exchange-correlation energy was taken care of through generalized gradient approximation scheme. The optimized lattice and internal parameters of Li2ZrO3 unit cell agree well within ±1-2% from the experimental values. From the electronic structure analysis it is seen that the Fermi energy has significant contribution from the 2s, 2p and 4d orbitals of Li, O and Zr atoms, respectively. Elastic property calculation of Li2ZrO3 showed mechanical stability and anisotropy at ambient pressure. The formation energy (ΔfH) of Li2ZrO3 at 0 K, after zero point energy correction, has been estimated to be -1550 kJ/mol. The temperature dependent thermodynamic functions of Li2ZrO3 have also been calculated from the Debye-Grüneisen quasi-harmonic approximation and reported here.

Nonlinear Spectroscopy.

DTIC Science & Technology

1985-03-20

Finally, the (linear) .response of a Fabry - Perot cavity to a phase modulated light wave is considered because of its relevance to phase locking a laser...prepared and therefore doesn’t contribute. This effect provides the remaining factor of two. IV. FABRY - PEROT We now calculate the response of a plane...mirror Fabry - Perot cavity to a phase-modulated laser beam. This linear problem, which contrasts with the nonlinear atomic case, is the basis of an

Permanent magnet focused X-band photoinjector

DOEpatents

Yu, David U. L.; Rosenzweig, James

2002-09-10

A compact high energy photoelectron injector integrates the photocathode directly into a multicell linear accelerator with no drift space between the injection and the linac. High electron beam brightness is achieved by accelerating a tightly focused electron beam in an integrated, multi-cell, X-band rf linear accelerator (linac). The photoelectron linac employs a Plane-Wave-Transformer (PWT) design which provides strong cell-to-cell coupling, easing manufacturing tolerances and costs.

Modified Chapman-Enskog moment approach to diffusive phonon heat transport.

PubMed

Banach, Zbigniew; Larecki, Wieslaw

2008-12-01

A detailed treatment of the Chapman-Enskog method for a phonon gas is given within the framework of an infinite system of moment equations obtained from Callaway's model of the Boltzmann-Peierls equation. Introducing no limitations on the magnitudes of the individual components of the drift velocity or the heat flux, this method is used to derive various systems of hydrodynamic equations for the energy density and the drift velocity. For one-dimensional flow problems, assuming that normal processes dominate over resistive ones, it is found that the first three levels of the expansion (i.e., the zeroth-, first-, and second-order approximations) yield the equations of hydrodynamics which are linearly stable at all wavelengths. This result can be achieved either by examining the dispersion relations for linear plane waves or by constructing the explicit quadratic Lyapunov entropy functionals for the linear perturbation equations. The next order in the Chapman-Enskog expansion leads to equations which are unstable to some perturbations. Precisely speaking, the linearized equations of motion that describe the propagation of small disturbances in the flow have unstable plane-wave solutions in the short-wavelength limit of the dispersion relations. This poses no problem if the equations are used in their proper range of validity.

Propagation of tidal disturbance in gaseous accretion disks

NASA Technical Reports Server (NTRS)

Lin, D. N. C.; Papaloizou, J. C. B.; Savonije, G. J.

1990-01-01

Linear wave propagation is studied in geometrically thin accretion disks where the equilibrium variables, such as density and temperature, are stratified in the direction normal to the plane of the disk; i.e., the vertical direction. It is shown, due to refraction effects, that waves excited by tidal disturbances induced by a satellite or a companion of the central object are not expected to reach the interior regions of the disk with a significant amplitude.

Study of Equatorial Ionospheric irregularities and Mapping of Electron Density Profiles and Ionograms

DTIC Science & Technology

2012-03-09

equation is a product of a complex basis vector in Jackson and a linear combination of plane wave functions. We convert both the amplitudes and the...wave function arguments from complex scalars to complex vectors . This conversion allows us to separate the electric field vector and the imaginary...magnetic field vector , because exponentials of imaginary scalars convert vectors to imaginary vectors and vice versa, while ex- ponentials of imaginary

Comparison of variational real-space representations of the kinetic energy operator

NASA Astrophysics Data System (ADS)

Skylaris, Chris-Kriton; Diéguez, Oswaldo; Haynes, Peter D.; Payne, Mike C.

2002-08-01

We present a comparison of real-space methods based on regular grids for electronic structure calculations that are designed to have basis set variational properties, using as a reference the conventional method of finite differences (a real-space method that is not variational) and the reciprocal-space plane-wave method which is fully variational. We find that a definition of the finite-difference method [P. Maragakis, J. Soler, and E. Kaxiras, Phys. Rev. B 64, 193101 (2001)] satisfies one of the two properties of variational behavior at the cost of larger errors than the conventional finite-difference method. On the other hand, a technique which represents functions in a number of plane waves which is independent of system size closely follows the plane-wave method and therefore also the criteria for variational behavior. Its application is only limited by the requirement of having functions strictly localized in regions of real space, but this is a characteristic of an increasing number of modern real-space methods, as they are designed to have a computational cost that scales linearly with system size.

Time's arrow: A numerical experiment

NASA Astrophysics Data System (ADS)

Fowles, G. Richard

1994-04-01

The dependence of time's arrow on initial conditions is illustrated by a numerical example in which plane waves produced by an initial pressure pulse are followed as they are multiply reflected at internal interfaces of a layered medium. Wave interactions at interfaces are shown to be analogous to the retarded and advanced waves of point sources. The model is linear and the calculation is exact and demonstrably time reversible; nevertheless the results show most of the features expected of a macroscopically irreversible system, including the approach to the Maxwell-Boltzmann distribution, ergodicity, and concomitant entropy increase.

Ultrasonic waves in classical gases

NASA Astrophysics Data System (ADS)

Magner, A. G.; Gorenstein, M. I.; Grygoriev, U. V.

2017-12-01

The velocity and absorption coefficient for the plane sound waves in a classical gas are obtained by solving the Boltzmann kinetic equation, which describes the reaction of the single-particle distribution function to a periodic external field. Within the linear response theory, the nonperturbative dispersion equation valid for all sound frequencies is derived and solved numerically. The results are in agreement with the approximate analytical solutions found for both the frequent- and rare-collision regimes. These results are also in qualitative agreement with the experimental data for ultrasonic waves in dilute gases.

Photoelectron wave function in photoionization: Plane wave or Coulomb wave? [Does photoionization of neutral targets produce Coulomb or plane waves?

DOE PAGES

Gozem, Samer; Gunina, Anastasia O.; Ichino, Takatoshi; ...

2015-10-28

The calculation of absolute total cross sections requires accurate wave functions of the photoelectron and of the initial and final states of the system. The essential information contained in the latter two can be condensed into a Dyson orbital. We employ correlated Dyson orbitals and test approximate treatments of the photoelectron wave function, that is, plane and Coulomb waves, by comparing computed and experimental photoionization and photodetachment spectra. We find that in anions, a plane wave treatment of the photoelectron provides a good description of photodetachment spectra. For photoionization of neutral atoms or molecules with one heavy atom, the photoelectronmore » wave function must be treated as a Coulomb wave to account for the interaction of the photoelectron with the +1 charge of the ionized core. For larger molecules, the best agreement with experiment is often achieved by using a Coulomb wave with a partial (effective) charge smaller than unity. This likely derives from the fact that the effective charge at the centroid of the Dyson orbital, which serves as the origin of the spherical wave expansion, is smaller than the total charge of a polyatomic cation. Finally, the results suggest that accurate molecular photoionization cross sections can be computed with a modified central potential model that accounts for the nonspherical charge distribution of the core by adjusting the charge in the center of the expansion.« less

An improved version of NCOREL: A computer program for 3-D nonlinear supersonic potential flow computations

NASA Technical Reports Server (NTRS)

Siclari, Michael J.

1988-01-01

A computer code called NCOREL (for Nonconical Relaxation) has been developed to solve for supersonic full potential flows over complex geometries. The method first solves for the conical at the apex and then marches downstream in a spherical coordinate system. Implicit relaxation techniques are used to numerically solve the full potential equation at each subsequent crossflow plane. Many improvements have been made to the original code including more reliable numerics for computing wing-body flows with multiple embedded shocks, inlet flow through simulation, wake model and entropy corrections. Line relaxation or approximate factorization schemes are optionally available. Improved internal grid generation using analytic conformal mappings, supported by a simple geometric Harris wave drag input that was originally developed for panel methods and internal geometry package are some of the new features.

Plane wave packet formulation of atom-plus-diatom quantum reactive scattering.

PubMed

Althorpe, Stuart C

2004-07-15

We recently interpreted several reactive scattering experiments using a plane wave packet (PWP) formulation of quantum scattering theory [see, e.g., S. C. Althorpe, F. Fernandez-Alonso, B. D. Bean, J. D. Ayers, A. E. Pomerantz, R. N. Zare, and E. Wrede, Nature (London) 416, 67 (2002)]. This paper presents the first derivation of this formulation for atom-plus-diatom reactive scattering, and explains its relation to conventional time-independent reactive scattering. We generalize recent results for spherical-particle scattering [S. C. Althorpe, Phys. Rev. A 69, 042702 (2004)] to atom-rigid-rotor scattering in the space-fixed frame, atom-rigid-rotor scattering in the body-fixed frame, and finally A+BC rearrangement scattering. The reactive scattering is initiated by a plane wave packet, describing the A+BC reagents in center-of-mass scattering coordinates, and is detected by projecting onto a series of AC+B (or AB+C) plane wave "probe" packets. The plane wave packets are localized at the closest distance from the scattering center at which the interaction potential can be neglected. The time evolution of the initial plane wave packet provides a clear visualization of the scattering into space of the reaction products. The projection onto the probe packets yields the time-independent, state-to-state scattering amplitude, and hence the differential cross section. We explain how best to implement the PWP approach in a numerical computation, and illustrate this with a detailed application to the H+D2 reaction. (c) 2004 American Institute of Physics

Wave induced density modification in RF sheaths and close to wave launchers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Eester, D., E-mail: d.van.eester@fz-juelich.de; Crombé, K.; Department of Applied Physics, Ghent University, Ghent

2015-12-10

With the return to full metal walls - a necessary step towards viable fusion machines - and due to the high power densities of current-day ICRH (Ion Cyclotron Resonance Heating) or RF (radio frequency) antennas, there is ample renewed interest in exploring the reasons for wave-induced sputtering and formation of hot spots. Moreover, there is experimental evidence on various machines that RF waves influence the density profile close to the wave launchers so that waves indirectly influence their own coupling efficiency. The present study presents a return to first principles and describes the wave-particle interaction using a 2-time scale modelmore » involving the equation of motion, the continuity equation and the wave equation on each of the time scales. Through the changing density pattern, the fast time scale dynamics is affected by the slow time scale events. In turn, the slow time scale density and flows are modified by the presence of the RF waves through quasilinear terms. Although finite zero order flows are identified, the usual cold plasma dielectric tensor - ignoring such flows - is adopted as a first approximation to describe the wave response to the RF driver. The resulting set of equations is composed of linear and nonlinear equations and is tackled in 1D in the present paper. Whereas the former can be solved using standard numerical techniques, the latter require special handling. At the price of multiple iterations, a simple ’derivative switch-on’ procedure allows to reformulate the nonlinear problem as a sequence of linear problems. Analytical expressions allow a first crude assessment - revealing that the ponderomotive potential plays a role similar to that of the electrostatic potential arising from charge separation - but numerical implementation is required to get a feeling of the full dynamics. A few tentative examples are provided to illustrate the phenomena involved.« less

Thermal electron attachment to van der Waals molecules containing O/sub 2/

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huo, W.M.; Fessenden, R.W.; Bauschlicher C.W. Jr.

1984-12-15

Calculations on O/sub 2/xN/sub 2/ and O/sup -//sub 2/xN/sub 2/ have been carried out to explain the large enhancement in the attachment rate of thermal electrons found in van der Waals molecules containing O/sub 2/. Two geometries, T-shape and linear, are used. SCF wave functions are used to represent both the neutral molecule and the ion. The incoming electron is approximated by a plane wave. The width is determined using a shielded polarization potential. The effect of additional vibrational structures of the van der Waals molecule on the attachment process is investigated by studying the O/sub 2/--N/sub 2/ stretching modemore » using Lennard-Jones potentials. Symmetry breaking, which allows the molecule to attach a p wave electron, is shown to play a primary role. The lowering of resonance energy, due to a deeper Lennard-Jones potential of O/sup -//sub 2/xN/sub 2/ in comparison with O/sub 2/xN/sub 2/, furthers the enhancement. The calculated attachment rate is comparable to that determined by Shimamori and Fessenden, but differs from the recent values obtained by Toriumi and Hatano, who used a different set of reactions to interpret their data.« less

Lattice dynamics of Ru2FeX (X = Si, Ge) Full Heusler alloys

NASA Astrophysics Data System (ADS)

Rizwan, M.; Afaq, A.; Aneeza, A.

2018-05-01

In present work, the lattice dynamics of Ru2FeX (X = Si, Ge) full Heusler alloys are investigated using density functional theory (DFT) within generalized gradient approximation (GGA) in a plane wave basis, with norm-conserving pseudopotentials. Phonon dispersion curves and phonon density of states are obtained using first-principles linear response approach of density functional perturbation theory (DFPT) as implemented in Quantum ESPRESSO code. Phonon dispersion curves indicates for both Heusler alloys that there is no imaginary phonon in whole Brillouin zone, confirming dynamical stability of these alloys in L21 type structure. There is a considerable overlapping between acoustic and optical phonon modes predicting no phonon band gap exists in dispersion curves of alloys. The same result is shown by phonon density of states curves for both Heusler alloys. Reststrahlen band for Ru2FeSi is found smaller than Ru2FeGe.

Advanced capabilities for materials modelling with Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.

2017-11-01

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Buongiorno Nardelli, M; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Cococcioni, M; Colonna, N; Carnimeo, I; Dal Corso, A; de Gironcoli, S; Delugas, P; DiStasio, R A; Ferretti, A; Floris, A; Fratesi, G; Fugallo, G; Gebauer, R; Gerstmann, U; Giustino, F; Gorni, T; Jia, J; Kawamura, M; Ko, H-Y; Kokalj, A; Küçükbenli, E; Lazzeri, M; Marsili, M; Marzari, N; Mauri, F; Nguyen, N L; Nguyen, H-V; Otero-de-la-Roza, A; Paulatto, L; Poncé, S; Rocca, D; Sabatini, R; Santra, B; Schlipf, M; Seitsonen, A P; Smogunov, A; Timrov, I; Thonhauser, T; Umari, P; Vast, N; Wu, X; Baroni, S

2017-10-24

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Two-dimensional model of the interaction of a plane acoustic wave with nozzle edge and wing trailing edge.

PubMed

Faranosov, Georgy A; Bychkov, Oleg P

2017-01-01

The interaction of a plane acoustic wave with two-dimensional model of nozzle edge and trailing edge is investigated theoretically by means of the Wiener-Hopf technique. The nozzle edge and the trailing edge are simulated by two half-planes with offset edges. Shear layer behind the nozzle edge is represented by a vortex sheet supporting Kelvin-Helmholtz instability waves. The considered configuration combines two well-known models (nozzle edge and trailing edge), and reveals additional interesting physical aspects. To obtain the solution, the matrix Wiener-Hopf equation is solved in conjunction with a requirement that the full Kutta condition is imposed at the edges. Factorization of the kernel matrix is performed by the combination of Padé approximation and the pole removal technique. This procedure is used to obtain numerical results. The results indicate that the diffracted acoustic field may be significantly intensified due to scattering of hydrodynamic instability waves into sound waves provided that the trailing edge is close enough to the vortex sheet. Similar mechanism may be responsible for the intensification of jet noise near a wing.

Faraday Rotation of Automatic Dependent Surveillance-Broadcast (ADS-B) Signals as a Method of Ionospheric Characterization

NASA Astrophysics Data System (ADS)

Cushley, A. C.; Kabin, K.; Noël, J.-M.

2017-10-01

Radio waves propagating through plasma in the Earth's ambient magnetic field experience Faraday rotation; the plane of the electric field of a linearly polarized wave changes as a function of the distance travelled through a plasma. Linearly polarized radio waves at 1090 MHz frequency are emitted by Automatic Dependent Surveillance Broadcast (ADS-B) devices that are installed on most commercial aircraft. These radio waves can be detected by satellites in low Earth orbits, and the change of the polarization angle caused by propagation through the terrestrial ionosphere can be measured. In this manuscript we discuss how these measurements can be used to characterize the ionospheric conditions. In the present study, we compute the amount of Faraday rotation from a prescribed total electron content value and two of the profile parameters of the NeQuick ionospheric model.

Asymptotic Far Field Conditions for Unsteady Subsonic and Transonic Flows.

DTIC Science & Technology

1983-04-01

3, 4, and 5). We shall use the form given by Randall. The conventional treatment of far field conditions for subsonic flows makes use of analytical...PERTURBATIONS IN A PLANE FLOW FIELD WITH A FREE STREAM MACH NUMBER ONE Figure 2 shows the wave patterns obtained in the linearized treatment of subsonic flows... treatment of the three-dimensional problem is entirely analogous to that of the plane problem. At great distances the flow field generated by a body of finite

Non-linear modeling of RF in fusion grade plasmas

NASA Astrophysics Data System (ADS)

Austin, Travis; Smithe, David; Hakim, Ammar; Jenkins, Thomas

2011-10-01

We are seeking to model nonlinear effects, particularly parametric decay instability in the vicinity of the edge plasma and RF launchers, which is thought to be a potential parasitic loss mechanism. We will use time-domain approaches which treat the full spectrum of modes. Two approaches are being tested for feasibility, a non-linear delta-f particle approach, and a higher order many-fluid closure approach. Our particle approach builds on extensive previous work demonstrating the ability to model IBW waves (one of the PDI daughter waves) with a linear delta-f particle model. Here we report on the performance of such simulations when the linear constraint is relaxed, and in particular on the ability of the low-noise loading scheme, specially developed for RF and ion-time scale physics, to operate and maintain low noise in the non-linear regime. Similarly, a novel high-order closure of the fluid equations is necessary to model the IBW and higher harmonics. We will report on the benchmarking of the fluid closure, and its ability to model the anticipated pump and daughter waves in a PDI scenario. This research supported by US DOE Grant # DE-SC0006242.

Nonlinear differential equations for the wavefront surface at arbitrary Hartmann-plane distances.

PubMed

Téllez-Quiñones, Alejandro; Malacara-Doblado, Daniel; Flores-Hernández, Ricardo; Gutiérrez-Hernández, David A; León-Rodríguez, Miguel

2016-03-20

In the Hartmann test, a wave aberration function W is estimated from the information of the spot diagram drawn in an observation plane. The distance from a reference plane to the observation plane, the Hartmann-plane distance, is typically chosen as z=f, where f is the radius of a reference sphere. The function W and the transversal aberrations {X,Y} calculated at the plane z=f are related by two well-known linear differential equations. Here, we propose two nonlinear differential equations to denote a more general relation between W and the transversal aberrations {U,V} calculated at any arbitrary Hartmann-plane distance z=r. We also show how to directly estimate the wavefront surface w from the information of {U,V}. The use of arbitrary r values could improve the reliability of the measurements of W, or w, when finding difficulties in adequate ray identification at z=f.

Shear Wave Generation by Explosions in Anisotropic Crystalline Rock

NASA Astrophysics Data System (ADS)

Rogers-Martinez, M. A.; Sammis, C. G.; Stroujkova, A. F.

2015-12-01

The use of seismic waves to discriminate between earthquakes and underground explosions is complicated by the observation that explosions routinely radiate strong S waves. Whether these S waves are primarily generated by non-linear processes at the source, or by mode conversions and scattering along the path remains an open question. It has been demonstrated that S waves are generated at the source by any mechanism that breaks the spherical symmetry of the explosion. Examples of such mechanisms include tectonic shear stress, spall, and anisotropy in the emplacement medium. Many crystalline rock massifs are transversely isotropic because they contain aligned fractures over a range of scales from microfractures at the grain scale (called the rift) to regional sets of joints. In this study we use a micromechanical damage mechanics to model the fracture damage patterns and seismic radiation generated by explosions in a material in which the initial distribution of fractures has a preferred direction. Our simulations are compared with a set of field experiments in a granite quarry in Barre, VT conducted by New England Research and Weston Geophysical. Barre granite has a strong rift plane of aligned microfractures. Our model captures two important results of these field studies: 1) the spatial extent of rock fracture and generation of S waves depends on the burn-rate of the explosion and 2) the resultant damage is anisotropic with most damage occurring in the preferred direction of the microfractures (the rift plane in the granite). The physical reason damage is enhanced in the rift direction is that the mode I stress intensity factor is large for each fracture in the array of parallel fractures in the rift plane. Tensile opening on the rift plane plus sliding on the preexisting fractures make strong non-spherical contributions to the moment tensor in the far-field.

Evolution of ground-state wave function in CeCoIn5 upon Cd or Sn doping

NASA Astrophysics Data System (ADS)

Chen, K.; Strigari, F.; Sundermann, M.; Hu, Z.; Fisk, Z.; Bauer, E. D.; Rosa, P. F. S.; Sarrao, J. L.; Thompson, J. D.; Herrero-Martin, J.; Pellegrin, E.; Betto, D.; Kummer, K.; Tanaka, A.; Wirth, S.; Severing, A.

2018-01-01

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M4 ,5 edges of Cd- and Sn-doped CeCoIn5. The 4 f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In1-xCdx) 5 suggests that the 4 f -conduction-electron (c f ) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In1-ySny) 5 compresses the 4 f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4 f and conduction electrons, even conveying information about direction dependencies.

Wave propagation problem for a micropolar elastic waveguide

NASA Astrophysics Data System (ADS)

Kovalev, V. A.; Murashkin, E. V.; Radayev, Y. N.

2018-04-01

A propagation problem for coupled harmonic waves of translational displacements and microrotations along the axis of a long cylindrical waveguide is discussed at present study. Microrotations modeling is carried out within the linear micropolar elasticity frameworks. The mathematical model of the linear (or even nonlinear) micropolar elasticity is also expanded to a field theory model by variational least action integral and the least action principle. The governing coupled vector differential equations of the linear micropolar elasticity are given. The translational displacements and microrotations in the harmonic coupled wave are decomposed into potential and vortex parts. Calibrating equations providing simplification of the equations for the wave potentials are proposed. The coupled differential equations are then reduced to uncoupled ones and finally to the Helmholtz wave equations. The wave equations solutions for the translational and microrotational waves potentials are obtained for a high-frequency range.

Agradient velocity, vortical motion and gravity waves in a rotating shallow-water model

NASA Astrophysics Data System (ADS)

Sutyrin Georgi, G.

2004-07-01

A new approach to modelling slow vortical motion and fast inertia-gravity waves is suggested within the rotating shallow-water primitive equations with arbitrary topography. The velocity is exactly expressed as a sum of the gradient wind, described by the Bernoulli function,B, and the remaining agradient part, proportional to the velocity tendency. Then the equation for inverse potential vorticity,Q, as well as momentum equations for agradient velocity include the same source of intrinsic flow evolution expressed as a single term J (B, Q), where J is the Jacobian operator (for any steady state J (B, Q) = 0). Two components of agradient velocity are responsible for the fast inertia-gravity wave propagation similar to the traditionally used divergence and ageostrophic vorticity. This approach allows for the construction of balance relations for vortical dynamics and potential vorticity inversion schemes even for moderate Rossby and Froude numbers assuming the characteristic value of |J(B, Q)| = to be small. The components of agradient velocity are used as the fast variables slaved to potential vorticity that allows for diagnostic estimates of the velocity tendency, the direct potential vorticity inversion with the accuracy of 2 and the corresponding potential vorticity-conserving agradient velocity balance model (AVBM). The ultimate limitations of constructing the balance are revealed in the form of the ellipticity condition for balanced tendency of the Bernoulli function which incorporates both known criteria of the formal stability: the gradient wind modified by the characteristic vortical Rossby wave phase speed should be subcritical. The accuracy of the AVBM is illustrated by considering the linear normal modes and coastal Kelvin waves in the f-plane channel with topography.

Adiabatic Field-Free Alignment of Asymmetric Top Molecules with an Optical Centrifuge.

PubMed

Korobenko, A; Milner, V

2016-05-06

We use an optical centrifuge to align asymmetric top SO_{2} molecules by adiabatically spinning their most polarizable O-O axis. The effective centrifugal potential in the rotating frame confines the sulfur atoms to the plane of the laser-induced rotation, leading to the planar molecular alignment that persists after the molecules are released from the centrifuge. The periodic appearance of the full three-dimensional alignment, typically observed only with linear and symmetric top molecules, is also detected. Together with strong in-plane centrifugal forces, which bend the molecules by up to 10 deg, permanent field-free alignment offers new ways of controlling molecules with laser light.

Hydrodynamic waves in films flowing under an inclined plane

NASA Astrophysics Data System (ADS)

Rohlfs, Wilko; Pischke, Philipp; Scheid, Benoit

2017-04-01

This study addresses the fluid dynamics of two-dimensional falling films flowing underneath an inclined plane using the weighted integral boundary layer (WIBL) model and direct numerical simulations (DNSs). Film flows under an inclined plane are subject to hydrodynamic and Rayleigh-Taylor instabilities, leading to the formation of two- and three-dimensional waves, rivulets, and eventually dripping. The latter can only occur in film flows underneath an inclined plane such that the gravitational force acts in a destabilizing manner by pulling liquid into the gaseous atmosphere. The DNSs are performed using the solver interFoam of the open-source code OpenFOAM with a gradient limiter approach that avoids artificial oversharpening of the interface. We find good agreement between the two model approaches for wave amplitude and wave speed irrespectively of the orientation of the gravitational force and before the onset of dripping. The latter cannot be modeled with the WIBL model by nature as it is a single-value model. However, for large-amplitude solitarylike waves, the WIBL model fails to predict the velocity field within the wave, which is confirmed by a balance of viscous dissipation and the change in potential energy. In the wavy film flows, different flow features can occur such as circulating waves, i.e., circulating eddies in the main wave hump, or flow reversal, i.e., rotating vortices in the capillary minima of the wave. A phase diagram for all flow features is presented based on results of the WIBL model. Regarding the transition to circulating waves, we show that a critical ratio between the maximum and substrate film thickness (approximately 2.5) is also universal for film flows underneath inclined planes (independent of wavelength, inclination, viscous dissipation, and Reynolds number).

X-ray EM simulation tool for ptychography dataset construction

NASA Astrophysics Data System (ADS)

Stoevelaar, L. Pjotr; Gerini, Giampiero

2018-03-01

In this paper, we present an electromagnetic full-wave modeling framework, as a support EM tool providing data sets for X-ray ptychographic imaging. Modeling the entire scattering problem with Finite Element Method (FEM) tools is, in fact, a prohibitive task, because of the large area illuminated by the beam (due to the poor focusing power at these wavelengths) and the very small features to be imaged. To overcome this problem, the spectrum of the illumination beam is decomposed into a discrete set of plane waves. This allows reducing the electromagnetic modeling volume to the one enclosing the area to be imaged. The total scattered field is reconstructed by superimposing the solutions for each plane wave illumination.

Two-dimensional probabilistic inversion of plane-wave electromagnetic data: methodology, model constraints and joint inversion with electrical resistivity data

NASA Astrophysics Data System (ADS)

Rosas-Carbajal, Marina; Linde, Niklas; Kalscheuer, Thomas; Vrugt, Jasper A.

2014-03-01

Probabilistic inversion methods based on Markov chain Monte Carlo (MCMC) simulation are well suited to quantify parameter and model uncertainty of nonlinear inverse problems. Yet, application of such methods to CPU-intensive forward models can be a daunting task, particularly if the parameter space is high dimensional. Here, we present a 2-D pixel-based MCMC inversion of plane-wave electromagnetic (EM) data. Using synthetic data, we investigate how model parameter uncertainty depends on model structure constraints using different norms of the likelihood function and the model constraints, and study the added benefits of joint inversion of EM and electrical resistivity tomography (ERT) data. Our results demonstrate that model structure constraints are necessary to stabilize the MCMC inversion results of a highly discretized model. These constraints decrease model parameter uncertainty and facilitate model interpretation. A drawback is that these constraints may lead to posterior distributions that do not fully include the true underlying model, because some of its features exhibit a low sensitivity to the EM data, and hence are difficult to resolve. This problem can be partly mitigated if the plane-wave EM data is augmented with ERT observations. The hierarchical Bayesian inverse formulation introduced and used herein is able to successfully recover the probabilistic properties of the measurement data errors and a model regularization weight. Application of the proposed inversion methodology to field data from an aquifer demonstrates that the posterior mean model realization is very similar to that derived from a deterministic inversion with similar model constraints.

USSR and Eastern Europe Scientific Abstracts- Physics - Number 45

DTIC Science & Technology

1978-10-02

compound, a function of the angle between the electrical vector of the ’ light wave and the optical c-axis of the crystal. Heterodiodes have first...of naturally radioactive U, Th and K in a 1-liter sample. USSR A VECTOR MESON IN A QUANTUM ELECTROMAGNETIC FIELD Moscow TEORETICHESKAYA I...arbitrary spin in a classical plane electromagnetic field are used to find the exact wave function of a vector meson in the quantum field of a linearly

On the hyperbolic nature of the equations of alluvial river hydraulics and the equivalence of stable and energy dissipating shocks

NASA Astrophysics Data System (ADS)

Zanraea, D. D. L.; Needham, D. J.

The depth-averaged hydraulic equations augmented with a suitable bed-load sediment transport function form a closed system which governs the one-dimensional flow in an alluvial river or channel. In this paper, it is shown that this system is hyperbolic and yields three families of shock-wave solutions. These are determined to be temporally stable in restricted regions of the (H, F0)-plane, via the Lax shock inequalities. Further, it is demonstrated that this criterion is equivalent to the energy dissipation criterion developed by Needham and Hey (1991).

Real-time self-calibration of a tracked augmented reality display

NASA Astrophysics Data System (ADS)

Baum, Zachary; Lasso, Andras; Ungi, Tamas; Fichtinger, Gabor

2016-03-01

PURPOSE: Augmented reality systems have been proposed for image-guided needle interventions but they have not become widely used in clinical practice due to restrictions such as limited portability, low display refresh rates, and tedious calibration procedures. We propose a handheld tablet-based self-calibrating image overlay system. METHODS: A modular handheld augmented reality viewbox was constructed from a tablet computer and a semi-transparent mirror. A consistent and precise self-calibration method, without the use of any temporary markers, was designed to achieve an accurate calibration of the system. Markers attached to the viewbox and patient are simultaneously tracked using an optical pose tracker to report the position of the patient with respect to a displayed image plane that is visualized in real-time. The software was built using the open-source 3D Slicer application platform's SlicerIGT extension and the PLUS toolkit. RESULTS: The accuracy of the image overlay with image-guided needle interventions yielded a mean absolute position error of 0.99 mm (95th percentile 1.93 mm) in-plane of the overlay and a mean absolute position error of 0.61 mm (95th percentile 1.19 mm) out-of-plane. This accuracy is clinically acceptable for tool guidance during various procedures, such as musculoskeletal injections. CONCLUSION: A self-calibration method was developed and evaluated for a tracked augmented reality display. The results show potential for the use of handheld image overlays in clinical studies with image-guided needle interventions.

Extended optical theorem in isotropic solids and its application to the elastic radiation force

NASA Astrophysics Data System (ADS)

Leão-Neto, J. P.; Lopes, J. H.; Silva, G. T.

2017-04-01

In this article, we derive the extended optical theorem for the elastic-wave scattering by a spherical inclusion (with and without absorption) in a solid matrix. This theorem expresses the extinction cross-section, i.e., the time-averaged power extracted from the incoming beam per its intensity, regarding the partial-wave expansion coefficients of the incident and scattered waves. We also establish the connection between the optical theorem and the elastic radiation force by a plane wave in a linear and isotropic solid. We obtain the absorption, scattering, and extinction efficiencies (the corresponding power per characteristic incident intensity per sphere cross-section area) for a plane wave and a spherically focused beam. We discuss to which extent the radiation force theory for plane waves can be used to the focused beam case. Considering an iron sphere embedded in an aluminum matrix, we numerically compute the scattering and elastic radiation force efficiencies. The radiation force on a stainless steel sphere embedded in a tissue-like medium (soft solid) is also computed. In this case, resonances are observed in the force as a function of the sphere size parameter (the wavenumber times the sphere radius). Remarkably, the relative difference between our findings and previous lossless liquid models is about 100% in the long-wavelength limit. Regarding some applications, the obtained results have a direct impact on ultrasound-based elastography techniques and ultrasonic nondestructive testing, as well as implantable devices activated by ultrasound.

Trajectories of electrons with large longitudinal momenta in the phase plane during surfatron acceleration by an electromagnetic wave

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mkrtichyan, G. S., E-mail: hay-13@mail.ru

2015-07-15

The trajectories of electrons with large longitudinal momenta in the phase plane in the course of their surfatron acceleration by an electromagnetic wave propagating in space plasma across the external magnetic field are analyzed. Electrons with large longitudinal momenta are trapped immediately if the initial wave phase Ψ(0) on the particle trajectory is positive. For negative values of Ψ(0), no electrons trapping by the wave is observed over the available computational times. According to numerical calculations, the trajectories of trapped particles in the phase plane have a singular point of the stable focus type and the behavior of the trajectorymore » corresponds to the motion in a complex nonstationary effective potential well. For some initial phases, electrons are confined in the region of the accelerating electric field for relatively short time, the energy gain being about 50–130% and more.« less

Runwien: a text-based interface for the WIEN package

NASA Astrophysics Data System (ADS)

Otero de la Roza, A.; Luaña, Víctor

2009-05-01

A new text-based interface for WIEN2k, the full-potential linearized augmented plane-waves (FPLAPW) program, is presented. This code provides an easy to use, yet powerful way of generating arbitrarily large sets of calculations. Thus, properties over a potential energy surface and WIEN2k parameter exploration can be calculated using a simple input text file. This interface also provides new capabilities to the WIEN2k package, such as the calculation of elastic constants on hexagonal systems or the automatic gathering of relevant information. Additionally, runwien is modular, flexible and intuitive. Program summaryProgram title: runwien Catalogue identifier: AECM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL version 3 No. of lines in distributed program, including test data, etc.: 62 567 No. of bytes in distributed program, including test data, etc.: 610 973 Distribution format: tar.gz Programming language: gawk (with locale POSIX or similar) Computer: All running Unix, Linux Operating system: Unix, GNU/Linux Classification: 7.3 External routines: WIEN2k ( http://www.wien2k.at/), GAWK ( http://www.gnu.org/software/gawk/), rename by L. Wall, a Perl script which renames files, modified by R. Barker to check for the existence of target files, gnuplot ( http://www.gnuplot.info/) Subprograms used:Cat Id: ADSY_v1_0/AECB_v1_0, Title: GIBBS/CRITIC, Reference: CPC 158 (2004) 57/CPC 999 (2009) 999 Nature of problem: Creation of a text-based, batch-oriented interface for the WIEN2k package. Solution method: WIEN2k solves the Kohn-Sham equations of a solid using the FPLAPW formalism. Runwien interprets an input file containing the description of the geometry and structure of the solid and drives the execution of the WIEN2k programs. The input is simplified thanks to the default values of the WIEN2k parameters known to runwien. Additional comments: Designed for WIEN2k versions 06.4, 07.2, 08.2, and 08.3. Running time: For the test case (TiC), a single geometry takes 5 to 10 minutes on a typical desktop PC (Intel Pentium 4, 3.4 GHz, 1 GB RAM). The full example including the calculation of the elastic constants and the equation of state, takes 9 hours and 32 minutes.

Study of dispersive and nonlinear effects of coastal wave dynamics with a fully nonlinear potential flow model

NASA Astrophysics Data System (ADS)

Benoit, Michel; Yates, Marissa L.; Raoult, Cécile

2017-04-01

Efficient and accurate numerical models simulating wave propagation are required for a variety of engineering projects including the evaluation of coastal risks, the design of protective coastal structures, and the estimation of the potential for marine renewable energy devices. Nonlinear and dispersive effects are particularly significant in the coastal zone where waves interact with the bottom, the shoreline, and coastal structures. The main challenge in developing a numerical models is finding a compromise between computational efficiency and the required accuracy of the simulated wave field. Here, a potential approach is selected and the (fully nonlinear) water wave problem is formulated using the Euler-Zakharov equations (Zakharov, 1968) describing the temporal evolution of the free surface elevation and velocity potential. The proposed model (Yates and Benoit, 2015) uses a spectral approach in the vertical (i.e. the vertical variation of the potential is approximated by a linear combination of the first NT+1 Chebyshev polynomials, following the work of Tian and Sato (2008)). The Zakharov equations are integrated in time using a fourth-order Runge-Kutta scheme with a constant time step. At each sub-timestep, the Laplace Boundary Value Problem (BVP) is solved to estimate the free surface vertical velocity using the spectral approach, with typical values of NT between 5 to 8 for practical applications. The 1DH version of the code is validated with comparisons to the experimental data set of Becq-Girard et al. (1999), which studied the propagation of irregular waves over a beach profile with a submerged bar. The nonlinear and dispersive capacities of the model are verified with the correct representation of wave-wave interactions, in particular the transfer of energy between different harmonic components during wave propagation (analysis of the transformation of the variance spectrum along the channel). Evolution of wave skewness, asymmetry and kurtosis along the bathymetric profile also compare well with the measured values. The statistical distributions of the free surface elevation and wave height, calculated from the simulated time series, are compared to those of the measurements, with particular attention paid to the extreme waves. To use this model for realistic cases with complex bathymetric variations and multidirectional wave fields, the model has been extended to two horizontal dimensions (2DH). The spectral approach in the vertical dimension is retained, while the horizontal plane is discretized with scattered nodes to maintain the model's flexibility. The horizontal derivatives are estimated with finite-difference type formulas using Radial Basis Functions (Wright and Fornberg, 2006). The 2DH version of the code is applied to simulate the propagation of regular waves over a semi-circular step, which acts as a focusing lens. The simulation results are compared to the experimental data set of Whalin (1971). The evolution of the higher harmonic amplitudes in the shallow-water zone demonstrates the ability of the model to simulate wave propagation over complex 2DH coastal bathymetries. References: Becq-Girard F., Forget P., Benoit M. (1999) Non-linear propagation of unidirectional wave fields over varying topography. Coastal Eng., 38, 91-113. Tian Y., Sato S. (2008) A numerical model on the interaction between nearshore nonlinear waves and strong currents. Coast. Eng. Journal, 50(4), 369-395. Whalin R.W. (1971) The limit of applicability of linear wave refraction theory in a convergence zone. Technical report, DTIC Documents. Wright G.B., Fornberg B. (2006) Scattered node compact finite difference-type formulas generated from radial basis functions. J. Comp. Phys., 212, 99-123. Yates M.L., Benoit M. (2015) Accuracy and efficiency of two numerical methods of solving the potential flow problem for highly nonlinear and dispersive water waves. Int. J. Numer. Meth. Fluids, 77, 616-640. Zakharov V.E. (1968) Stability of periodic waves of finite amplitude on the surface of a deep fluid. J. Appl. Mech. Tech. Phys., 9(2), 190-194.

Analysis of gene transfer rate with immobilized retroviral vectors.

PubMed

Peng, Ching-An

2009-04-01

Efficient delivery of transgenes into the cell nucleus by retroviral vectors in a static culture system is limited by the intrinsic features of incompetent retroviruses (i.e., thermodynamically unstable envelope proteins and low titers). Although several physicochemical approaches (e.g., adding polycationic polymer and applying magnetic force) have been reported to augment the retroviral gene transfer rate, none are suitable for scaling up to a setting for clinical use. The study of using acoustic fields with the form of standing waves has recently been reported to be a feasible way to enhance retroviral gene delivery efficiency in large-scale settings. The concept of using ultrasound standing-wave fields to increase retrovirus-mediated gene transfer is based on quickly established cell bands on acoustic nodal planes as nucleating sites to capture unstable colloidlike retroviruses. In this study, instead of having retroviral nanoparticles circulated between nodal planes, we proposed to immobilize retroviruses onto acoustic transparent films arranged in an acoustic chamber. Then, cells inoculated into the acoustic chamber can be driven by the primary radiation forces to the retrovirus-coated films that are constructed on the nodal planes. To obtain the optimal time of immobilizing retroviruses onto the acoustic transparent film prior to the inception of acoustic fields, we developed a retroviral diffusion-reaction model to describe such a static retroviral system. Analysis of viral transport model has its merit to guide experimental design for attaining high gene transfer efficiency.

A Spherical to Plane Wave Transformation Using a Reflectarray

NASA Technical Reports Server (NTRS)

Zaman, Afroz J.; Lee, Richard Q.

1997-01-01

A reflectarray has generally been used as a replacement for a reflector antenna. Using in this capacity, different configurations (prime focus, offset etc.) and various applications (dual frequency, scanning etc.) have been demonstrated with great success. Another potential application that has not been explored previously is the use of reflectarrays to compensate for phase errors in space power combining applications such as space-fed lens and power combining amplifier. In these applications, it is required to convert a spherical wave to a plane wave with proper phase correction added to each element of the reflectarray. This paper reports an experiment to investigate the feasibility of using a reflectarray as an alternative to a lens in space power combining. The experiment involves transforming a spherical wave from a orthomode horn to a plane wave at the horn aperture. The reflcctarray consists of square patches terminated in open stubs to provide necessary phase compensation. In this paper, preliminary results will be presented and the feasibility of such compensation scheme will be discussed.

Uniform theory of the boundary diffraction wave

NASA Astrophysics Data System (ADS)

Umul, Yusuf Z.

2009-04-01

A uniform version of the potential function of the Maggi-Rubinowicz boundary diffraction wave theory is obtained by using the large argument expansion of the Fresnel integral. The derived function is obtained for the problem of diffraction of plane waves by a circular edge. The results are plotted numerically.

Nonlinear vibration and radiation from a panel with transition to chaos induced by acoustic waves

NASA Technical Reports Server (NTRS)

Maestrello, Lucio; Frendi, Abdelkader; Brown, Donald E.

1992-01-01

The dynamic response of an aircraft panel forced at resonance and off-resonance by plane acoustic waves at normal incidence is investigated experimentally and numerically. Linear, nonlinear (period doubling) and chaotic responses are obtained by increasing the sound pressure level of the excitation. The response time history is sensitive to the input level and to the frequency of excitation. The change in response behavior is due to a change in input conditions, triggered either naturally or by modulation of the bandwidth of the incident waves. Off-resonance, bifurcation is diffused and difficult to maintain, thus the panel response drifts into a linear behavior. The acoustic pressure emanated by the panel is either linear or nonlinear as is the vibration response. The nonlinear effects accumulate during the propagation with distance. Results are also obtained on the control of the panel response using damping tape on aluminum panel and using a graphite epoxy panel having the same size and weight. Good agreement is obtained between the experimental and numerical results.

Fast and local non-linear evolution of steep wave-groups on deep water: A comparison of approximate models to fully non-linear simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adcock, T. A. A.; Taylor, P. H.

2016-01-15

The non-linear Schrödinger equation and its higher order extensions are routinely used for analysis of extreme ocean waves. This paper compares the evolution of individual wave-packets modelled using non-linear Schrödinger type equations with packets modelled using fully non-linear potential flow models. The modified non-linear Schrödinger Equation accurately models the relatively large scale non-linear changes to the shape of wave-groups, with a dramatic contraction of the group along the mean propagation direction and a corresponding extension of the width of the wave-crests. In addition, as extreme wave form, there is a local non-linear contraction of the wave-group around the crest whichmore » leads to a localised broadening of the wave spectrum which the bandwidth limited non-linear Schrödinger Equations struggle to capture. This limitation occurs for waves of moderate steepness and a narrow underlying spectrum.« less

Development of an Acoustic Levitation Linear Transportation System Based on a Ring-Type Structure.

PubMed

Thomas, Gilles P L; Andrade, Marco A B; Adamowski, Julio Cezar; Silva, Emilio Carlos Nelli

2017-05-01

A linear acoustic levitation transportation system based on a ring-type vibrator is presented. The system is composed by two 21-kHz Langevin transducers connected to a ring-shaped structure formed by two semicircular sections and two flat plates. In this system, a flexural standing wave is generated along the ring structure, producing an acoustic standing wave between the vibrating ring and a plane reflector located at a distance of approximately a half wavelength from the ring. The acoustic standing wave in air has a series of pressure nodes, where small particles can be levitated and transported. The ring-type transportation system was designed and analyzed by using the finite element method. Additionally, a prototype was built and the acoustic levitation and transport of a small polystyrene particle was demonstrated.

Quantitative photoacoustic imaging in the acoustic regime using SPIM

NASA Astrophysics Data System (ADS)

Beigl, Alexander; Elbau, Peter; Sadiq, Kamran; Scherzer, Otmar

2018-05-01

While in standard photoacoustic imaging the propagation of sound waves is modeled by the standard wave equation, our approach is based on a generalized wave equation with variable sound speed and material density, respectively. In this paper we present an approach for photoacoustic imaging, which in addition to the recovery of the absorption density parameter, the imaging parameter of standard photoacoustics, also allows us to reconstruct the spatially varying sound speed and density, respectively, of the medium. We provide analytical reconstruction formulas for all three parameters based in a linearized model based on single plane illumination microscopy (SPIM) techniques.

Diffraction of a plane wave on two-dimensional conductive structures and a surface wave

NASA Astrophysics Data System (ADS)

Davidovich, Mikhael V.

2018-04-01

We consider the structures type of two-dimensional electron gas in the form of a thin conductive, in particular, graphene films described by tensor conductivity, which are isolated or located on the dielectric layers. The dispersion equation for hybrid modes, as well as scattering parameters. We show that free wave (eigenwaves) problem follow from the problem of diffraction when linking the amplitude of the current of the linear equations are unsolvable, i.e., the determinant of this system is zero. As a particular case the dispersion equation follow from the conditions of matching (with zero reflection coefficient).

Residual mode correction in calibrating nonlinear damper for vibration control of flexible structures

NASA Astrophysics Data System (ADS)

Sun, Limin; Chen, Lin

2017-10-01

Residual mode correction is found crucial in calibrating linear resonant absorbers for flexible structures. The classic modal representation augmented with stiffness and inertia correction terms accounting for non-resonant modes improves the calibration accuracy and meanwhile avoids complex modal analysis of the full system. This paper explores the augmented modal representation in calibrating control devices with nonlinearity, by studying a taut cable attached with a general viscous damper and its Equivalent Dynamic Systems (EDSs), i.e. the augmented modal representations connected to the same damper. As nonlinearity is concerned, Frequency Response Functions (FRFs) of the EDSs are investigated in detail for parameter calibration, using the harmonic balance method in combination with numerical continuation. The FRFs of the EDSs and corresponding calibration results are then compared with those of the full system documented in the literature for varied structural modes, damper locations and nonlinearity. General agreement is found and in particular the EDS with both stiffness and inertia corrections (quasi-dynamic correction) performs best among available approximate methods. This indicates that the augmented modal representation although derived from linear cases is applicable to a relatively wide range of damper nonlinearity. Calibration of nonlinear devices by this means still requires numerical analysis while the efficiency is largely improved owing to the system order reduction.

Voltage mode electronically tunable full-wave rectifier

NASA Astrophysics Data System (ADS)

Petrović, Predrag B.; Vesković, Milan; Đukić, Slobodan

2017-01-01

The paper presents a new realization of bipolar full-wave rectifier of input sinusoidal signals, employing one MO-CCCII (multiple output current controlled current conveyor), a zero-crossing detector (ZCD), and one resistor connected to fixed potential. The circuit provides the operating frequency up to 10 MHz with increased linearity and precision in processing of input voltage signal, with a very low harmonic distortion. The errors related to the signal processing and errors bound were investigated and provided in the paper. The PSpice simulations are depicted and agree well with the theoretical anticipation. The maximum power consumption of the converter is approximately 2.83 mW, at ±1.2 V supply voltages.

Generation of uniformly oriented in-plane magnetization with near-unity purity in 4π microscopy.

PubMed

Wang, Sicong; Cao, Yaoyu; Li, Xiangping

2017-12-01

In this Letter, we numerically demonstrate the all-optical generation of uniformly oriented in-plane magnetization with near-unity purity (more than 99%) under a 4π microscopic configuration. This is achieved through focusing two counter-propagating vector beams consisting of coherently configured linear and radial components. Based on the Debye diffraction theory, constructive and destructive interferences of the focal field components can be tailored under the 4π configuration to generate high-purity uniformly polarized transverse and longitudinal electric-field components in the center of the focal region. Consequently, near-unity purity in-plane magnetization with a uniform orientation within the focal volume defined by the full width at half-maximum can be created through the inverse Faraday effect. In addition, it reveals that the purity of the in-plane magnetization is robust against the numerical aperture of the focal lens. This result expands the flexibility of magnetization manipulations through light and holds great potential in all-optical magnetic recording and spintronics.

Understanding the Conics through Augmented Reality

ERIC Educational Resources Information Center

Salinas, Patricia; Pulido, Ricardo

2017-01-01

This paper discusses the production of a digital environment to foster the learning of conics through augmented reality. The name conic refers to curves obtained by the intersection of a plane with a right circular conical surface. The environment gives students the opportunity to interact with the cone and the plane as virtual objects in real…

Theoretical investigation of dielectric corona pre-ionization TEA nitrogen laser based on transmission line method

NASA Astrophysics Data System (ADS)

Bahrampour, Alireza; Fallah, Robabeh; Ganjovi, Alireza A.; Bahrampour, Abolfazl

2007-07-01

This paper models the dielectric corona pre-ionization, capacitor transfer type of flat-plane transmission line traveling wave transverse excited atmospheric pressure nitrogen laser by a non-linear lumped RLC electric circuit. The flat-plane transmission line and the pre-ionizer dielectric are modeled by a lumped linear RLC and time-dependent non-linear RC circuit, respectively. The main discharge region is considered as a time-dependent non-linear RLC circuit where its resistance value is also depends on the radiated pre-ionization ultra violet (UV) intensity. The UV radiation is radiated by the resistance due to the surface plasma on the pre-ionizer dielectric. The theoretical predictions are in a very good agreement with the experimental observations. The electric circuit equations (including the ionization rate equations), the equations of laser levels population densities and propagation equation of laser intensities, are solved numerically. As a result, the effects of pre-ionizer dielectric parameters on the electrical behavior and output laser intensity are obtained.

Conditions and phase shift of fluid resonance in narrow gaps of bottom mounted caissons

NASA Astrophysics Data System (ADS)

Zhu, Da-tong; Wang, Xing-gang; Liu, Qing-jun

2017-12-01

This paper studies the viscid and inviscid fluid resonance in gaps of bottom mounted caissons on the basis of the plane wave hypothesis and full wave model. The theoretical analysis and the numerical results demonstrate that the condition for the appearance of fluid resonance in narrow gaps is kh=(2 n+1)π ( n=0, 1, 2, 3, …), rather than kh= nπ ( n=0, 1, 2, 3, …); the transmission peaks in viscid fluid are related to the resonance peaks in the gaps. k and h stand for the wave number and the gap length. The combination of the plane wave hypothesis or the full wave model with the local viscosity model can accurately determine the heights and the locations of the resonance peaks. The upper bound for the appearance of fluid resonance in gaps is 2 b/ L<1 (2 b, grating constant; L, wave length) and the lower bound is h/ b≤1. The main reason for the phase shift of the resonance peaks is the inductive factors. The number of resonance peaks in the spectrum curve is dependent on the ratio of the gap length to the grating constant. The heights and the positions of the resonance peaks predicted by the present models agree well with the experimental data.

Augmentation of linear facial anthropometrics through modern morphometrics: a facial convexity example.

PubMed

Wei, R; Claes, P; Walters, M; Wholley, C; Clement, J G

2011-06-01

The facial region has traditionally been quantified using linear anthropometrics. These are well established in dentistry, but require expertise to be used effectively. The aim of this study was to augment the utility of linear anthropometrics by applying them in conjunction with modern 3-D morphometrics. Facial images of 75 males and 94 females aged 18-25 years with self-reported Caucasian ancestry were used. An anthropometric mask was applied to establish corresponding quasi-landmarks on the images in the dataset. A statistical face-space, encoding shape covariation, was established. The facial median plane was extracted facilitating both manual and automated indication of commonly used midline landmarks. From both indications, facial convexity angles were calculated and compared. The angles were related to the face-space using a regression based pathway enabling the visualization of facial form associated with convexity variation. Good agreement between the manual and automated angles was found (Pearson correlation: 0.9478-0.9474, Dahlberg root mean squared error: 1.15°-1.24°). The population mean angle was 166.59°-166.29° (SD 5.09°-5.2°) for males-females. The angle-pathway provided valuable feedback. Linear facial anthropometrics can be extended when used in combination with a face-space derived from 3-D scans and the exploration of property pathways inferred in a statistically verifiable way. © 2011 Australian Dental Association.

Linear time-to-space mapping system using double electrooptic beam deflectors.

PubMed

Hisatake, Shintaro; Tada, Keiji; Nagatsuma, Tadao

2008-12-22

We propose and demonstrate a linear time-to-space mapping system, which is based on two times electrooptic sinusoidal beam deflection. The direction of each deflection is set to be mutually orthogonal with the relative deflection phase of pi/2 rad so that the circular optical beam trajectory can be achieved. The beam spot at the observation plane moves with an uniform velocity and as a result linear time-to-space mapping (an uniform temporal resolution through the mapping) can be realized. The proof-of-concept experiment are carried out and the temporal resolution of 5 ps has been demonstrated using traveling-wave type quasi-velosity-matched electrooptic beam deflectors. The developed system is expected to be applied to characterization of ultrafast optical signal or optical arbitrary waveform shaping for modulated microwave/millimeter-wave generation.

Magnetization-induced second- and third-harmonic generation in transparent magnetic films

NASA Astrophysics Data System (ADS)

Ohkoshi, Shin-Ichi; Shimura, Jusuke; Ikeda, Katsuyoshi; Hashimoto, Kazuhito

2005-01-01

We describe the magnetization-induced second-harmonic (SH) generation in (FeIIxCrII1-x)1.5[CrIII(CN)6]. 7.5H2O and the magnetization-induced third-harmonic (TH) generation in Y1.5Bi1.5Fe3.8Al1.2O12 (Bi, Al:YIG). The polarization plane of a SH wave from a (FeIIxCrII1-x)1.5[CrIII(CN)6].7.5H2O film was rotated by an applied external magnetic field. This SH rotation is ascribed to the interaction between the electric polarization along the out-of-plane and spontaneous magnetizations. In particular, the magnetic linear term χijkLmagn(1) contributed to the SH rotation. Applying a longitudinal external magnetic field to a Bi,Al:YIG magnetic film rotated the polarization plane of the TH wave. This TH rotation is understood by the contribution of the magnetic term of χyxxxZmagn(1) in a third-order nonlinear optical susceptibility.

Simulation of the excitation of quasi-plane wake waves in a plasma by a resonant sequence of laser pulses with a variable envelope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kalinnikova, E. I.; Levchenko, V. D.

2008-04-15

Results are presented from full-scale numerical simulations of the excitation of wake waves by a sequence of weakly relativistic laser pulses in a subcritical plasma. Computations were carried out with a 2D3V version of the SUR-CA code that is based on the local-recursive nonlocal-asynchronous algorithm of the particle-in-cell method. The parameters of a train of laser pulses were chosen to correspond to the resonant excitation of the wake field. The curvature of the envelope of the pulses was chosen to depend on the number of the pulse in the train. Numerical simulations showed that there are plane waves during themore » first period of the plasma wave behind the pulse train.« less

On the interaction of small-scale linear waves with nonlinear solitary waves

NASA Astrophysics Data System (ADS)

Xu, Chengzhu; Stastna, Marek

2017-04-01

In the study of environmental and geophysical fluid flows, linear wave theory is well developed and its application has been considered for phenomena of various length and time scales. However, due to the nonlinear nature of fluid flows, in many cases results predicted by linear theory do not agree with observations. One of such cases is internal wave dynamics. While small-amplitude wave motion may be approximated by linear theory, large amplitude waves tend to be solitary-like. In some cases, when the wave is highly nonlinear, even weakly nonlinear theories fail to predict the wave properties correctly. We study the interaction of small-scale linear waves with nonlinear solitary waves using highly accurate pseudo spectral simulations that begin with a fully nonlinear solitary wave and a train of small-amplitude waves initialized from linear waves. The solitary wave then interacts with the linear waves through either an overtaking collision or a head-on collision. During the collision, there is a net energy transfer from the linear wave train to the solitary wave, resulting in an increase in the kinetic energy carried by the solitary wave and a phase shift of the solitary wave with respect to a freely propagating solitary wave. At the same time the linear waves are greatly reduced in amplitude. The percentage of energy transferred depends primarily on the wavelength of the linear waves. We found that after one full collision cycle, the longest waves may retain as much as 90% of the kinetic energy they had initially, while the shortest waves lose almost all of their initial energy. We also found that a head-on collision is more efficient in destroying the linear waves than an overtaking collision. On the other hand, the initial amplitude of the linear waves has very little impact on the percentage of energy that can be transferred to the solitary wave. Because of the nonlinearity of the solitary wave, these results provide us some insight into wave-mean flow interaction in a fully nonlinear framework.

Wave excited motion of a body floating on water confined between two semi-infinite ice sheets

NASA Astrophysics Data System (ADS)

Ren, K.; Wu, G. X.; Thomas, G. A.

2016-12-01

The wave excited motion of a body floating on water confined between two semi-infinite ice sheets is investigated. The ice sheet is treated as an elastic thin plate and water is treated as an ideal and incompressible fluid. The linearized velocity potential theory is adopted in the frequency domain and problems are solved by the method of matched eigenfunctions expansion. The fluid domain is divided into sub-regions and in each sub-region the velocity potential is expanded into a series of eigenfunctions satisfying the governing equation and the boundary conditions on horizontal planes including the free surface and ice sheets. Matching is conducted at the interfaces of two neighbouring regions to ensure the continuity of the pressure and velocity, and the unknown coefficients in the expressions are obtained as a result. The behaviour of the added mass and damping coefficients of the floating body with the effect of the ice sheets and the excitation force are analysed. They are found to vary oscillatorily with the wave number, which is different from that for a floating body in the open sea. The motion of the body confined between ice sheets is investigated, in particular its resonant behaviour with extremely large motion found to be possible under certain conditions. Standing waves within the polynya are also observed.

Modal control of an unstable periodic orbit

NASA Astrophysics Data System (ADS)

Wiesel, W.; Shelton, W.

1983-03-01

Floquet theory is applied to the problem of designing a control system for a satellite in an unstable periodic orbit. Expansion about a periodic orbit produces a time-periodic linear system, which is augmented by a time-periodic control term. It is shown that this can be done such that (1) the application of control produces only inertial accelerations, (2) positive real Poincareexponents are shifted into the left half-plane, and (3) the shift of the exponent is linear with control gain. These developments are applied to an unstable orbit near the earth-moon L(3) point pertubed by the sun. Finally, it is shown that the control theory can be extended to include first order perturbations about the periodic orbit without increase in control cost.

Modal control of an unstable periodic orbit

NASA Technical Reports Server (NTRS)

Wiesel, W.; Shelton, W.

1983-01-01

Floquet theory is applied to the problem of designing a control system for a satellite in an unstable periodic orbit. Expansion about a periodic orbit produces a time-periodic linear system, which is augmented by a time-periodic control term. It is shown that this can be done such that (1) the application of control produces only inertial accelerations, (2) positive real Poincareexponents are shifted into the left half-plane, and (3) the shift of the exponent is linear with control gain. These developments are applied to an unstable orbit near the earth-moon L(3) point pertubed by the sun. Finally, it is shown that the control theory can be extended to include first order perturbations about the periodic orbit without increase in control cost.

Magnetic antenna excitation of whistler modes. IV. Receiving antennas and reciprocity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stenzel, R. L., E-mail: stenzel@physics.ucla.edu; Urrutia, J. M.

Antenna radiation patterns are an important property of antennas. Reciprocity holds in free space and the radiation patterns for exciting and receiving antennas are the same. In anisotropic plasmas, radiation patterns are complicated by the fact that group and phase velocities differ and certain wave properties like helicity depend on the direction of wave propagation with respect to the background magnetic field B{sub 0}. Interference and wave focusing effects are different than in free space. Reciprocity does not necessarily hold in a magnetized plasma. The present work considers the properties of various magnetic antennas used for receiving whistler modes. Itmore » is based on experimental data from exciting low frequency whistler modes in a large uniform laboratory plasma. By superposition of linear waves from different antennas, the radiation patterns of antenna arrays are derived. Plane waves are generated and used to determine receiving radiation patterns of different receiving antennas. Antenna arrays have radiation patterns with narrow lobes, whose angular position can be varied by physical rotation or electronic phase shifting. Reciprocity applies to broadside antenna arrays but not to end fire arrays which can have asymmetric lobes with respect to B{sub 0}. The effect of a relative motion between an antenna and the plasma has been modeled by the propagation of a short wave packet moving along a linear antenna array. An antenna moving across B{sub 0} has a radiation pattern characterized by an oscillatory “whistler wing.” A receiving antenna in motion can detect any plane wave within the group velocity resonance cone. The radiation pattern also depends on loop size relative to the wavelength. Motional effects prevent reciprocity. The concept of the radiation pattern loses its significance for wave packets since the received signal does not only depend on the antenna but also on the properties of the wave packet. The present results are of fundamental interest and of relevance to loop antennas in space.« less

A Circular Polarizer with Beamforming Feature Based on Frequency Selective Surfaces

NASA Astrophysics Data System (ADS)

Yin, Jia Yuan; Wan, Xiang; Ren, Jian; Cui, Tie Jun

2017-01-01

We propose a circular polarizer with beamforming features based on frequency selective surface (FSS), in which a modified anchor-shaped unit cell is used to reach the circular polarizer function. The beamforming characteristic is realized by a particular design of the unit-phase distribution, which is obtained by varying the scale of the unit cell. Instead of using plane waves, a horn antenna is designed to feed the phase-variant FSS. The proposed two-layer FSS is fabricated and measured to verify the design. The measured results show that the proposed structure can convert the linearly polarized waves to circularly polarized waves. Compared with the feeding horn antenna, the transmitted beam of the FSS-added horn is 14.43° broader in one direction, while 3.77° narrower in the orthogonal direction. To our best knowledge, this is the first time to realize circular polarizer with beamforming as the extra function based on FSS, which is promising in satellite and communication systems for potential applications due to its simple design and good performance.

Diffusion by one wave and by many waves

NASA Astrophysics Data System (ADS)

Albert, J. M.

2010-03-01

Radiation belt electrons and chorus waves are an outstanding instance of the important role cyclotron resonant wave-particle interactions play in the magnetosphere. Chorus waves are particularly complex, often occurring with large amplitude, narrowband but drifting frequency and fine structure. Nevertheless, modeling their effect on radiation belt electrons with bounce-averaged broadband quasi-linear theory seems to yield reasonable results. It is known that coherent interactions with monochromatic waves can cause particle diffusion, as well as radically different phase bunching and phase trapping behavior. Here the two formulations of diffusion, while conceptually different, are shown to give identical diffusion coefficients, in the narrowband limit of quasi-linear theory. It is further shown that suitably averaging the monochromatic diffusion coefficients over frequency and wave normal angle parameters reproduces the full broadband quasi-linear results. This may account for the rather surprising success of quasi-linear theory in modeling radiation belt electrons undergoing diffusion by chorus waves.

2008 Program of Study: Perspectives and Challenges in GFD (Geophysical Fluid Dynamics)

DTIC Science & Technology

2009-03-01

half of the complex k- plane , and Φ− is similarly well defined in the lower half of 338 PSfrag replacements Im k Re k−i +i Figure 2: Branch cuts in...domains ⊕ and , which include, respectively, the upper and lower half k- planes . The full Fourier transform of φ (and of h, d, etc.) is then well defined in...contour at infinity in the lower half k- plane ; the solution will only contain waves arising from poles located in the

Dielectric relaxation and electronic structure of double perovskite Sr{sub 2}FeSbO{sub 6}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dutta, Alo; Sinha, T. P.; Shannigrahi, Santiranjan

2008-09-15

The dielectric property and the electronic structure of a double perovskite, Sr{sub 2}FeSbO{sub 6} (SFS) synthesized by solid state reaction technique are investigated. The x-ray diffraction of the sample taken at room temperature shows cubic phase. The scanning electron micrograph of the sample also confirms the formation of the single phase of the material. We have measured the capacitance and conductance of SFS in a frequency range from 50 Hz to 1 MHz and in a temperature range from 163 to 463 K. A relaxation is observed in the entire temperature range as a gradual decrease in {epsilon}{sup '}({omega}) andmore » as a broad peak in {epsilon}{sup ''}({omega}). The frequency dependent electrical data are analyzed in the framework of conductivity and electric modulus formalisms. The frequencies corresponding to the maxima of the imaginary electric modulus at various temperatures are found to obey an Arrhenius law with an activation energy of 0.74 eV. The Cole-Cole model is used to study the dielectric relaxation of SFS. The scaling behavior of imaginary part of electric modulus suggests that the relaxation describes the same mechanism at various temperatures. The frequency dependent conductivity spectra follow the universal power law. The electronic structure of the SFS is studied by x-ray photoemission spectroscopy (XPS). Its valence band consists mainly of the oxygen 2p-states hybridized with the Fe 3d-states. The XPS spectra are investigated by the first principles full potential linearized augmented plane wave method. The angular momentum projected total and partial density of states obtained from first principles calculation are used to analyze the XPS results of the sample. The calculated electronic structures of SFS are qualitatively similar to those of the XPS spectra in terms of spectral features, energy positions, and relative intensities. The electronic structure calculation reveals that the electrical properties of SFS are dominated by the interaction between transition-metal and oxygen ions.« less

Two-point coherence of wave packets in turbulent jets

NASA Astrophysics Data System (ADS)

Jaunet, V.; Jordan, P.; Cavalieri, A. V. G.

2017-02-01

An experiment has been performed in order to provide support for wave-packet jet-noise modeling efforts. Recent work has shown that the nonlinear effects responsible for the two-point coherence of wave packets must be correctly accounted for if accurate sound prediction is to be achieved for subsonic turbulent jets. We therefore consider the same Mach 0.4 turbulent jet studied by Cavalieri et al. [Cavalieri et al., J. Fluid Mech. 730, 559 (2013), 10.1017/jfm.2013.346], but this time using two independent but synchronized, time-resolved stereo particle-image velocimetry systems. Each system can be moved independently, allowing simultaneous measurement of velocity in two, axially separated, crossflow planes, enabling eduction of the two-point coherence of wave packets. This and the associated length scales and phase speeds are studied and compared with those of the energy-containing turbulent eddies. The study illustrates how the two-point behavior of wave packets is fundamentally different from that of the more usually studied bulk two-point behavior, suggesting that sound-source modeling efforts should be reconsidered in the framework of wave packets. The study furthermore identifies two families of two-point-coherence behavior, respectively upstream and downstream of the end of the potential core, regions where linear theory is, respectively, successful and unsuccessful in predicting the axial evolution of wave-packets fluctuation energy.

Microwave birefringent metamaterials for polarization conversion based on spoof surface plasmon polariton modes

PubMed Central

Li, Yongfeng; Zhang, Jieqiu; Ma, Hua; Wang, Jiafu; Pang, Yongqiang; Feng, Dayi; Xu, Zhuo; Qu, Shaobo

2016-01-01

We propose the design of wideband birefringent metamaterials based on spoof surface plasmon polaritons (SSPPs). Spatial k-dispersion design of SSPP modes in metamaterials is adopted to achieve high-efficiency transmission of electromagnetic waves through the metamaterial layer. By anisotropic design, the transmission phase accumulation in metamaterials can be independently modulated for x- and y-polarized components of incident waves. Since the dispersion curve of SSPPs is nonlinear, frequency-dependent phase differences can be obtained between the two orthogonal components of transmitted waves. As an example, we demonstrate a microwave birefringent metamaterials composed of fishbone structures. The full-polarization-state conversions on the zero-longitude line of Poincaré sphere can be fulfilled twice in 6–20 GHz for both linearly polarized (LP) and circularly polarized (CP) waves incidence. Besides, at a given frequency, the full-polarization-state conversion can be achieved by changing the polarization angle of the incident LP waves. Both the simulation and experiment results verify the high-efficiency polarization conversion functions of the birefringent metamaterial, including circular-to-circular, circular-to-linear(linear-to-circular), linear-to-linear polarization conversions. PMID:27698443

The development of efficient numerical time-domain modeling methods for geophysical wave propagation

NASA Astrophysics Data System (ADS)

Zhu, Lieyuan

This Ph.D. dissertation focuses on the numerical simulation of geophysical wave propagation in the time domain including elastic waves in solid media, the acoustic waves in fluid media, and the electromagnetic waves in dielectric media. This thesis shows that a linear system model can describe accurately the physical processes of those geophysical waves' propagation and can be used as a sound basis for modeling geophysical wave propagation phenomena. The generalized stability condition for numerical modeling of wave propagation is therefore discussed in the context of linear system theory. The efficiency of a series of different numerical algorithms in the time-domain for modeling geophysical wave propagation are discussed and compared. These algorithms include the finite-difference time-domain method, pseudospectral time domain method, alternating directional implicit (ADI) finite-difference time domain method. The advantages and disadvantages of these numerical methods are discussed and the specific stability condition for each modeling scheme is carefully derived in the context of the linear system theory. Based on the review and discussion of these existing approaches, the split step, ADI pseudospectral time domain (SS-ADI-PSTD) method is developed and tested for several cases. Moreover, the state-of-the-art stretched-coordinate perfect matched layer (SCPML) has also been implemented in SS-ADI-PSTD algorithm as the absorbing boundary condition for truncating the computational domain and absorbing the artificial reflection from the domain boundaries. After algorithmic development, a few case studies serve as the real-world examples to verify the capacities of the numerical algorithms and understand the capabilities and limitations of geophysical methods for detection of subsurface contamination. The first case is a study using ground penetrating radar (GPR) amplitude variation with offset (AVO) for subsurface non-aqueous-liquid (NAPL) contamination. The numerical AVO study reveals that the normalized residual polarization (NRP) variation with offset does not respond to subsurface NAPL existence when the offset is close to or larger than its critical value (which corresponds to critical incident angle) because the air and head waves dominate the recorded wave field and severely interfere with reflected waves in the TEz wave field. Thus it can be concluded that the NRP AVO/GPR method is invalid when source-receiver angle offset is close to or greater than its critical value due to incomplete and severely distorted reflection information. In other words, AVO is not a promising technique for detection of the subsurface NAPL, as claimed by some researchers. In addition, the robustness of the newly developed numerical algorithms is also verified by the AVO study for randomly-arranged layered media. Meanwhile, this case study also demonstrates again that the full-wave numerical modeling algorithms are superior to ray tracing method. The second case study focuses on the effect of the existence of a near-surface fault on the vertically incident P- and S- plane waves. The modeling results show that both P-wave vertical incidence and S-wave vertical incidence cases are qualified fault indicators. For the plane S-wave vertical incidence case, the horizontal location of the upper tip of the fault (the footwall side) can be identified without much effort, because all the recorded parameters on the surface including the maximum velocities and the maximum accelerations, and even their ratios H/V, have shown dramatic changes when crossing the upper tip of the fault. The centers of the transition zone of the all the curves of parameters are almost directly above the fault tip (roughly the horizontal center of the model). Compared with the case of the vertically incident P-wave source, it has been found that the S-wave vertical source is a better indicator for fault location, because the horizontal location of the tip of that fault cannot be clearly identified with the ratio of the horizontal to vertical velocity for the P-wave incident case.

Integrability and Linear Stability of Nonlinear Waves

NASA Astrophysics Data System (ADS)

Degasperis, Antonio; Lombardo, Sara; Sommacal, Matteo

2018-03-01

It is well known that the linear stability of solutions of 1+1 partial differential equations which are integrable can be very efficiently investigated by means of spectral methods. We present here a direct construction of the eigenmodes of the linearized equation which makes use only of the associated Lax pair with no reference to spectral data and boundary conditions. This local construction is given in the general N× N matrix scheme so as to be applicable to a large class of integrable equations, including the multicomponent nonlinear Schrödinger system and the multiwave resonant interaction system. The analytical and numerical computations involved in this general approach are detailed as an example for N=3 for the particular system of two coupled nonlinear Schrödinger equations in the defocusing, focusing and mixed regimes. The instabilities of the continuous wave solutions are fully discussed in the entire parameter space of their amplitudes and wave numbers. By defining and computing the spectrum in the complex plane of the spectral variable, the eigenfrequencies are explicitly expressed. According to their topological properties, the complete classification of these spectra in the parameter space is presented and graphically displayed. The continuous wave solutions are linearly unstable for a generic choice of the coupling constants.

Solitary waves in shallow water hydrodynamics and magnetohydrodynamics in rotating spherical coordinates

NASA Astrophysics Data System (ADS)

London, Steven D.

2018-01-01

In a recent paper (London, Geophys. Astrophys. Fluid Dyn. 2017, vol. 111, pp. 115-130, referred to as L1), we considered a perfect electrically conducting rotating fluid in the presence of an ambient toroidal magnetic field, governed by the shallow water magnetohydrodynamic (MHD) equations in a modified equatorial ?-plane approximation. In conjunction with a WKB type approximation, we used a multiple scale asymptotic scheme, previously developed by Boyd (J. Phys. Oceanogr. 1980, vol. 10, pp. 1699-1717) for equatorial solitary hydrodynamic waves, and found solitary MHD waves. In this paper, as in L1, we apply a WKB type approximation in order to extend the results of L1 from the modified ?-plane to the full spherical geometry. We have included differential rotation in the analysis in order to make the results more relevant to the solar case. In addition, we consider the case of hydrodynamic waves on the rotating sphere in the presence of a differential rotation intended to roughly model the varying large scale currents in the oceans and atmosphere. In the hydrodynamic case, we find the usual equatorial solitary waves as found by Boyd, as well as waves in bands away from the equator for sufficiently strong currents. In the MHD case, we find basically the same equatorial waves found in L1. L1 also found non-equatorial modes; no such modes are found in the full spherical geometry.

Electronic transmission in non-linear potential profile of GaAs/AlxGa1-xAs biased quantum well structure

NASA Astrophysics Data System (ADS)

Meghoufel, F. Z.; Bentata, S.; Terkhi, S.; Bendahma, F.; Cherid, S.

2013-05-01

We study the effect of the nonlinearity on electrons transmission properties in a double barriers structure GaAs/AlxGa1-xAs superlattices. The nonlinearity is introduced as an effective potential in the Schrödinger equation and translates the electronic Colombian repulsion. We have used the transfer matrix formalism and the plane wave functions approximation to solve numerically the equation and calculate the electronic transmission coefficient. We have shown the occurrence of two allowed states within the same well instead of a single, translating the presence of two resonant states at two different energies. The first allowed state intensity strongly decreases with increasing the nonlinear parameter, whereas the second one called the degeneracy state increases. Both the two states evolve towards higher resonances energies.

Evolution of ground-state wave function in CeCoIn 5 upon Cd or Sn doping

DOE PAGES

Chen, K.; Strigari, F.; Sundermann, M.; ...

2018-01-17

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M 4,5 edges of Cd- and Sn-doped CeCoIn 5. The 4f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In 1- xCd x) 5 suggests that the 4f-conduction-electron (c f) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In 1 - ySn y) 5 compressesmore » the 4f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4f and conduction electrons, even conveying information about direction dependencies.« less

Benchmark solution for vibrations from a moving point source in a tunnel embedded in a half-space

NASA Astrophysics Data System (ADS)

Yuan, Zonghao; Boström, Anders; Cai, Yuanqiang

2017-01-01

A closed-form semi-analytical solution for the vibrations due to a moving point load in a tunnel embedded in a half-space is given in this paper. The tunnel is modelled as an elastic hollow cylinder and the ground surrounding the tunnel as a linear viscoelastic material. The total wave field in the half-space with a cylindrical hole is represented by outgoing cylindrical waves and down-going plane waves. To apply the boundary conditions on the ground surface and at the tunnel-soil interface, the transformation properties between the plane and cylindrical wave functions are employed. The proposed solution can predict the ground vibration from an underground railway tunnel of circular cross-section with a reasonable computational effort and can serve as a benchmark solution for other computational methods. Numerical results for the ground vibrations on the free surface due to a moving constant load and a moving harmonic load applied at the tunnel invert are presented for different load velocities and excitation frequencies. It is found that Rayleigh waves play an important role in the ground vibrations from a shallow tunnel.

Evolution of ground-state wave function in CeCoIn 5 upon Cd or Sn doping

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, K.; Strigari, F.; Sundermann, M.

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M 4,5 edges of Cd- and Sn-doped CeCoIn 5. The 4f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In 1- xCd x) 5 suggests that the 4f-conduction-electron (c f) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In 1 - ySn y) 5 compressesmore » the 4f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4f and conduction electrons, even conveying information about direction dependencies.« less

Photoelectron wave function in photoionization: plane wave or Coulomb wave?

PubMed

Gozem, Samer; Gunina, Anastasia O; Ichino, Takatoshi; Osborn, David L; Stanton, John F; Krylov, Anna I

2015-11-19

The calculation of absolute total cross sections requires accurate wave functions of the photoelectron and of the initial and final states of the system. The essential information contained in the latter two can be condensed into a Dyson orbital. We employ correlated Dyson orbitals and test approximate treatments of the photoelectron wave function, that is, plane and Coulomb waves, by comparing computed and experimental photoionization and photodetachment spectra. We find that in anions, a plane wave treatment of the photoelectron provides a good description of photodetachment spectra. For photoionization of neutral atoms or molecules with one heavy atom, the photoelectron wave function must be treated as a Coulomb wave to account for the interaction of the photoelectron with the +1 charge of the ionized core. For larger molecules, the best agreement with experiment is often achieved by using a Coulomb wave with a partial (effective) charge smaller than unity. This likely derives from the fact that the effective charge at the centroid of the Dyson orbital, which serves as the origin of the spherical wave expansion, is smaller than the total charge of a polyatomic cation. The results suggest that accurate molecular photoionization cross sections can be computed with a modified central potential model that accounts for the nonspherical charge distribution of the core by adjusting the charge in the center of the expansion.

Energetics of halogen impurities in thorium dioxide

NASA Astrophysics Data System (ADS)

Kuganathan, Navaratnarajah; Ghosh, Partha S.; Arya, Ashok K.; Dey, Gautam K.; Grimes, Robin W.

2017-11-01

Defect energies for halogen impurity atoms (Cl, Br and I) in thoria are calculated using the generalized gradient approximation and projector augmented plane wave potentials under the framework of density functional theory. The energy to place a halogen atom at a pre-existing lattice site is the incorporation energy. Seven sites are considered: octahedral interstitial, O vacancy, Th vacancy, Th-O di-vacancy cluster (DV) and the three O-Th-O tri-vacancy cluster (NTV) configurations. For point defects and vacancy clusters, neutral and all possible defect charge states up to full formal charge are considered. The most favourable incorporation site for Cl is the singly charged positive oxygen vacancy while for Br and I it is the NTV1 cluster. By considering the energy to form the defect sites, solution energies are generated. These show that in both ThO2-x and ThO2 the most favourable solution equilibrium site for halides is the single positively charged oxygen vacancy (although in ThO2, I demonstrates the same solubility in the NTV1 and DV clusters). Solution energies are much lower in ThO2-x than in ThO2 indicating that stoichiometry is a significant factor in determining solubility. In ThO2, all three halogens are highly insoluble and in ThO2-x Br and I remain insoluble. Although ½Cl2 is soluble in ThO2-x alternative phases such as ZrCl4 exist which are of lower energy.

Stochastic control of inertial sea wave energy converter.

PubMed

Raffero, Mattia; Martini, Michele; Passione, Biagio; Mattiazzo, Giuliana; Giorcelli, Ermanno; Bracco, Giovanni

2015-01-01

The ISWEC (inertial sea wave energy converter) is presented, its control problems are stated, and an optimal control strategy is introduced. As the aim of the device is energy conversion, the mean absorbed power by ISWEC is calculated for a plane 2D irregular sea state. The response of the WEC (wave energy converter) is driven by the sea-surface elevation, which is modeled by a stationary and homogeneous zero mean Gaussian stochastic process. System equations are linearized thus simplifying the numerical model of the device. The resulting response is obtained as the output of the coupled mechanic-hydrodynamic model of the device. A stochastic suboptimal controller, derived from optimal control theory, is defined and applied to ISWEC. Results of this approach have been compared with the ones obtained with a linear spring-damper controller, highlighting the capability to obtain a higher value of mean extracted power despite higher power peaks.

Stochastic Control of Inertial Sea Wave Energy Converter

PubMed Central

Mattiazzo, Giuliana; Giorcelli, Ermanno

2015-01-01

The ISWEC (inertial sea wave energy converter) is presented, its control problems are stated, and an optimal control strategy is introduced. As the aim of the device is energy conversion, the mean absorbed power by ISWEC is calculated for a plane 2D irregular sea state. The response of the WEC (wave energy converter) is driven by the sea-surface elevation, which is modeled by a stationary and homogeneous zero mean Gaussian stochastic process. System equations are linearized thus simplifying the numerical model of the device. The resulting response is obtained as the output of the coupled mechanic-hydrodynamic model of the device. A stochastic suboptimal controller, derived from optimal control theory, is defined and applied to ISWEC. Results of this approach have been compared with the ones obtained with a linear spring-damper controller, highlighting the capability to obtain a higher value of mean extracted power despite higher power peaks. PMID:25874267

Long Wave Runup in Asymmetric Bays and in Fjords With Two Separate Heads

NASA Astrophysics Data System (ADS)

Raz, Amir; Nicolsky, Dmitry; Rybkin, Alexei; Pelinovsky, Efim

2018-03-01

Modeling of tsunamis in glacial fjords prompts us to evaluate applicability of the cross-sectionally averaged nonlinear shallow water equations to model propagation and runup of long waves in asymmetrical bays and also in fjords with two heads. We utilize the Tuck-Hwang transformation, initially introduced for the plane beaches and currently generalized for bays with arbitrary cross section, to transform the nonlinear governing equations into a linear equation. The solution of the linearized equation describing the runup at the shore line is computed by taking into account the incident wave at the toe of the last sloping segment. We verify our predictions against direct numerical simulation of the 2-D shallow water equations and show that our solution is valid both for bays with an asymmetric L-shaped cross section, and for fjords with two heads—bays with a W-shaped cross section.

Spin-wave resonances and surface spin pinning in Ga1-xMnxAs thin films

NASA Astrophysics Data System (ADS)

Bihler, C.; Schoch, W.; Limmer, W.; Goennenwein, S. T. B.; Brandt, M. S.

2009-01-01

We investigate the dependence of the spin-wave resonance (SWR) spectra of Ga0.95Mn0.05As thin films on the sample treatment. We find that for the external magnetic field perpendicular to the film plane, the SWR spectrum of the as-grown thin films and the changes upon etching and short-term hydrogenation can be quantitatively explained via a linear gradient in the uniaxial magnetic anisotropy field in growth direction. The model also qualitatively explains the SWR spectra observed for the in-plane easy-axis orientation of the external magnetic field. Furthermore, we observe a change in the effective surface spin pinning of the partially hydrogenated sample, which results from the tail in the hydrogen-diffusion profile. The latter leads to a rapidly changing hole concentration/magnetic anisotropy profile acting as a barrier for the spin-wave excitations. Therefore, short-term hydrogenation constitutes a simple method to efficiently manipulate the surface spin pinning.

On the theory of the relativistic motion of a charged particle in the field of intense electromagnetic radiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Milant'ev, V. P., E-mail: vmilantiev@sci.pfu.edu.ru; Castillo, A. J., E-mail: vmilant@mail.ru

2013-04-15

Averaged relativistic equations of motion of a charged particle in the field of intense electromagnetic radiation have been obtained in the geometrical optics approximation using the Bogoliubov method. Constraints are determined under which these equations are valid. Oscillating additions to the smoothed dynamical variables of the particle have been found; they are reduced to known expressions in the case of the circularly and linearly polarized plane waves. It has been shown that the expressions for the averaged relativistic force in both cases contain new additional small terms weakening its action. The known difference between the expressions for the ponderomotive forcemore » in the cases of circularly and linearly polarized waves has been confirmed.« less

Full-wave effects on shear wave splitting

NASA Astrophysics Data System (ADS)

Lin, Yu-Pin; Zhao, Li; Hung, Shu-Huei

2014-02-01

Seismic anisotropy in the mantle plays an important role in our understanding of the Earth's internal dynamics, and shear wave splitting has always been a key observable in the investigation of seismic anisotropy. To date the interpretation of shear wave splitting in terms of anisotropy has been largely based on ray-theoretical modeling of a single vertically incident plane SKS or SKKS wave. In this study, we use sensitivity kernels of shear wave splitting to anisotropic parameters calculated by the normal-mode theory to demonstrate that the interference of SKS with other phases of similar arrival times, near-field effect, and multiple reflections in the crust lead to significant variations of SKS splitting with epicentral distance. The full-wave kernels not only widen the possibilities in the source-receiver geometry in making shear wave splitting measurements but also provide the capability for tomographic inversion to resolve vertical and lateral variations in the anisotropic structures.

Central excitability contributes to supramaximal volitional contractions in human incomplete spinal cord injury

PubMed Central

Thompson, Christopher K; Lewek, Michael D; Jayaraman, Arun; Hornby, T George

2011-01-01

Abstract Despite greater muscle fatigue in individuals with spinal cord injury (SCI) when compared to neurologically intact subjects using neuromuscular electrical stimulation (NMES) protocols, few studies have investigated the extent of volitional fatigue in motor incomplete SCI. Using an established protocol of 20 repeated, intermittent, maximal volitional effort (MVE) contractions, we previously demonstrated that subjects with incomplete SCI unexpectedly demonstrated a 15% increase in peak knee extensor torques within the first five MVEs with minimal evidence of fatigue after 20 contraction. In the present study, we investigated potential segmental mechanisms underlying this supramaximal torque generation. Changes in twitch properties and maximum compound muscle action potentials (M-waves) were assessed prior to and following one, three and five MVEs, revealing a significant 17% increase only in maximum twitch torques after a single MVE. Despite this post-activation potentiation of the muscle, use of conventional NMES protocols to elicit repeated muscular contractions resulted in a significant decrease in evoked torque generation, suggesting limited the muscular contributions to the observed phenomenon. To evaluate potential central mechanisms underlying the augmented torques, non-linear responses to wide-pulse width (1 ms), low-intensity, variable-frequency (25–100 Hz) NMES were also tested prior to and following repeated MVEs. When variable-frequency NMES was applied following the repeated MVEs, augmented and prolonged torques were observed and accompanied by sustained quadriceps electromyographic activity often lasting >2s after stimulus termination. Such data suggest a potential contribution of elevated spinal excitability to the reserve in volitional force generation in incomplete SCI. PMID:21610138

Engineering double-well potentials with variable-width annular Josephson tunnel junctions

NASA Astrophysics Data System (ADS)

Monaco, Roberto

2016-11-01

Long Josephson tunnel junctions are non-linear transmission lines that allow propagation of current vortices (fluxons) and electromagnetic waves and are used in various applications within superconductive electronics. Recently, the Josephson vortex has been proposed as a new superconducting qubit. We describe a simple method to create a double-well potential for an individual fluxon trapped in a long elliptic annular Josephson tunnel junction characterized by an intrinsic non-uniform width. The distance between the potential wells and the height of the inter-well potential barrier are controlled by the strength of an in-plane magnetic field. The manipulation of the vortex states can be achieved by applying a proper current ramp across the junction. The read-out of the state is accomplished by measuring the vortex depinning current in a small magnetic field. An accurate one-dimensional sine-Gordon model for this strongly non-linear system is presented, from which we calculate the position-dependent fluxon rest-mass, its Hamiltonian density and the corresponding trajectories in the phase space. We examine the dependence of the potential properties on the annulus eccentricity and its electrical parameters and address the requirements for observing quantum-mechanical effects, as discrete energy levels and tunneling, in this two-state system.

Partial Wave Dispersion Relations: Application to Electron-Atom Scattering

NASA Technical Reports Server (NTRS)

Temkin, A.; Drachman, Richard J.

1999-01-01

In this Letter we propose the use of partial wave dispersion relations (DR's) as the way of solving the long-standing problem of correctly incorporating exchange in a valid DR for electron-atom scattering. In particular a method is given for effectively calculating the contribution of the discontinuity and/or poles of the partial wave amplitude which occur in the negative E plane. The method is successfully tested in three cases: (i) the analytically solvable exponential potential, (ii) the Hartree potential, and (iii) the S-wave exchange approximation for electron-hydrogen scattering.

Numerical studies of electron dynamics in oblique quasi-perpendicular collisionless shock waves

NASA Technical Reports Server (NTRS)

Liewer, P. C.; Decyk, V. K.; Dawson, J. M.; Lembege, B.

1991-01-01

Linear and nonlinear electron damping of the whistler precursor wave train to low Mach number quasi-perpendicular oblique shocks is studied using a one-dimensional electromagnetic plasma simulation code with particle electrons and ions. In some parameter regimes, electrons are observed to trap along the magnetic field lines in the potential of the whistler precursor wave train. This trapping can lead to significant electron heating in front of the shock for low beta(e). Use of a 64-processor hypercube concurrent computer has enabled long runs using realistic mass ratios in the full particle in-cell code and thus simulate shock parameter regimes and phenomena not previously studied numerically.

Generation of dark solitons and their instability dynamics in two-dimensional condensates

NASA Astrophysics Data System (ADS)

Verma, Gunjan; Rapol, Umakant D.; Nath, Rejish

2017-04-01

We analyze numerically the formation and the subsequent dynamics of two-dimensional matter wave dark solitons in a Thomas-Fermi rubidium condensate using various techniques. An initially imprinted sharp phase gradient leads to the dynamical formation of a stationary soliton as well as very shallow gray solitons, whereas a smooth gradient only creates gray solitons. The depth and hence, the velocity of the soliton is provided by the spatial width of the phase gradient, and it also strongly influences the snake-instability dynamics of the two-dimensional solitons. The vortex dipoles stemming from the unstable soliton exhibit rich dynamics. Notably, the annihilation of a vortex dipole via a transient dark lump or a vortexonium state, the exchange of vortices between either a pair of vortex dipoles or a vortex dipole and a single vortex, and so on. For sufficiently large width of the initial phase gradient, the solitons may decay directly into vortexoniums instead of vortex pairs, and also the decay rate is augmented. Later, we discuss alternative techniques to generate dark solitons, which involve a Gaussian potential barrier and time-dependent interactions, both linear and periodic. The properties of the solitons can be controlled by tuning the amplitude or the width of the potential barrier. In the linear case, the number of solitons and their depths are determined by the quench time of the interactions. For the periodic modulation, a transient soliton lattice emerges with its periodicity depending on the modulation frequency, through a wave number selection governed by the local Bogoliubov spectrum. Interestingly, for sufficiently low barrier potential, both Faraday pattern and soliton lattice coexist. The snake instability dynamics of the soliton lattice is characteristically modified if the Faraday pattern is present.

Comparison of the Cut-and-Paste and Full Moment Tensor Methods for Estimating Earthquake Source Parameters

NASA Astrophysics Data System (ADS)

Templeton, D.; Rodgers, A.; Helmberger, D.; Dreger, D.

2008-12-01

Earthquake source parameters (seismic moment, focal mechanism and depth) are now routinely reported by various institutions and network operators. These parameters are important for seismotectonic and earthquake ground motion studies as well as calibration of moment magnitude scales and model-based earthquake-explosion discrimination. Source parameters are often estimated from long-period three- component waveforms at regional distances using waveform modeling techniques with Green's functions computed for an average plane-layered models. One widely used method is waveform inversion for the full moment tensor (Dreger and Helmberger, 1993). This method (TDMT) solves for the moment tensor elements by performing a linearized inversion in the time-domain that minimizes the difference between the observed and synthetic waveforms. Errors in the seismic velocity structure inevitably arise due to either differences in the true average plane-layered structure or laterally varying structure. The TDMT method can account for errors in the velocity model by applying a single time shift at each station to the observed waveforms to best match the synthetics. Another method for estimating source parameters is the Cut-and-Paste (CAP) method. This method breaks the three-component regional waveforms into five windows: vertical and radial component Pnl; vertical and radial component Rayleigh wave; and transverse component Love waves. The CAP method performs a grid search over double-couple mechanisms and allows the synthetic waveforms for each phase (Pnl, Rayleigh and Love) to shift in time to account for errors in the Green's functions. Different filtering and weighting of the Pnl segment relative to surface wave segments enhances sensitivity to source parameters, however, some bias may be introduced. This study will compare the TDMT and CAP methods in two different regions in order to better understand the advantages and limitations of each method. Firstly, we will consider the northeastern China/Korean Peninsula region where average plane-layered structure is well known and relatively laterally homogenous. Secondly, we will consider the Middle East where crustal and upper mantle structure is laterally heterogeneous due to recent and ongoing tectonism. If time allows we will investigate the efficacy of each method for retrieving source parameters from synthetic data generated using a three-dimensional model of seismic structure of the Middle East, where phase delays are known to arise from path-dependent structure.

Linear Augmentation for Stabilizing Stationary Solutions: Potential Pitfalls and Their Application

PubMed Central

Karnatak, Rajat

2015-01-01

Linear augmentation has recently been shown to be effective in targeting desired stationary solutions, suppressing bistablity, in regulating the dynamics of drive response systems and in controlling the dynamics of hidden attractors. The simplicity of the procedure is the main highlight of this scheme but questions related to its general applicability still need to be addressed. Focusing on the issue of targeting stationary solutions, this work demonstrates instances where the scheme fails to stabilize the required solutions and leads to other complicated dynamical scenarios. Examples from conservative as well as dissipative systems are presented in this regard and important applications in dissipative predator—prey systems are discussed, which include preventative measures to avoid potentially catastrophic dynamical transitions in these systems. PMID:26544879

Acoustic backscattering and radiation force on a rigid elliptical cylinder in plane progressive waves.

PubMed

Mitri, F G

2016-03-01

This work proposes a formal analytical theory using the partial-wave series expansion (PWSE) method in cylindrical coordinates, to calculate the acoustic backscattering form function as well as the radiation force-per-length on an infinitely long elliptical (non-circular) cylinder in plane progressive waves. The major (or minor) semi-axis of the ellipse coincides with the direction of the incident waves. The scattering coefficients for the rigid elliptical cylinder are determined by imposing the Neumann boundary condition for an immovable surface and solving a resulting system of linear equations by matrix inversion. The present method, which utilizes standard cylindrical (Bessel and Hankel) wave functions, presents an advantage over the solution for the scattering that is ordinarily expressed in a basis of elliptical Mathieu functions (which are generally non-orthogonal). Furthermore, an integral equation showing the direct connection of the radiation force function with the square of the scattering form function in the far-field from the scatterer (applicable for plane waves only), is noted and discussed. An important application of this integral equation is the adequate evaluation of the radiation force function from a bistatic measurement (i.e., in the polar plane) of the far-field scattering from any 2D object of arbitrary shape. Numerical predictions are evaluated for the acoustic backscattering form function and the radiation force function, which is the radiation force per unit length, per characteristic energy density, and per unit cross-sectional surface of the ellipse, with particular emphasis on the aspect ratio a/b, where a and b are the semi-axes, as well as the dimensionless size parameter kb, without the restriction to a particular range of frequencies. The results are particularly relevant in acoustic levitation, acousto-fluidics and particle dynamics applications. Copyright © 2015 Elsevier B.V. All rights reserved.

Full multi grid method for electric field computation in point-to-plane streamer discharge in air at atmospheric pressure

NASA Astrophysics Data System (ADS)

Kacem, S.; Eichwald, O.; Ducasse, O.; Renon, N.; Yousfi, M.; Charrada, K.

2012-01-01

Streamers dynamics are characterized by the fast propagation of ionized shock waves at the nanosecond scale under very sharp space charge variations. The streamer dynamics modelling needs the solution of charged particle transport equations coupled to the elliptic Poisson's equation. The latter has to be solved at each time step of the streamers evolution in order to follow the propagation of the resulting space charge electric field. In the present paper, a full multi grid (FMG) and a multi grid (MG) methods have been adapted to solve Poisson's equation for streamer discharge simulations between asymmetric electrodes. The validity of the FMG method for the computation of the potential field is first shown by performing direct comparisons with analytic solution of the Laplacian potential in the case of a point-to-plane geometry. The efficiency of the method is also compared with the classical successive over relaxation method (SOR) and MUltifrontal massively parallel solver (MUMPS). MG method is then applied in the case of the simulation of positive streamer propagation and its efficiency is evaluated from comparisons to SOR and MUMPS methods in the chosen point-to-plane configuration. Very good agreements are obtained between the three methods for all electro-hydrodynamics characteristics of the streamer during its propagation in the inter-electrode gap. However in the case of MG method, the computational time to solve the Poisson's equation is at least 2 times faster in our simulation conditions.

Fourier transform of the multicenter product of 1s hydrogenic orbitals and Coulomb or Yukawa potentials and the analytically reduced form for subsequent integrals that include plane waves

NASA Technical Reports Server (NTRS)

Straton, Jack C.

1989-01-01

The Fourier transform of the multicenter product of N 1s hydrogenic orbitals and M Coulomb or Yukawa potentials is given as an (M+N-1)-dimensional Feynman integral with external momenta and shifted coordinates. This is accomplished through the introduction of an integral transformation, in addition to the standard Feynman transformation for the denominators of the momentum representation of the terms in the product, which moves the resulting denominator into an exponential. This allows the angular dependence of the denominator to be combined with the angular dependence in the plane waves.

Heats of Segregation of BCC Binaries from Ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2003-01-01

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Bulk evidence for single-Gap s-wave superconductivity in the intercalated graphite superconductor C6Yb.

PubMed

Sutherland, Mike; Doiron-Leyraud, Nicolas; Taillefer, Louis; Weller, Thomas; Ellerby, Mark; Saxena, S S

2007-02-09

We report measurements of the in-plane electrical resistivity rho and thermal conductivity kappa of the intercalated graphite superconductor C6Yb down to temperatures as low as Tc/100. When a field is applied along the c axis, the residual electronic linear term kappa0/T evolves in an exponential manner for Hc1

Limited-angle tomography for analyzer-based phase-contrast X-ray imaging

PubMed Central

Majidi, Keivan; Wernick, Miles N; Li, Jun; Muehleman, Carol; Brankov, Jovan G

2014-01-01

Multiple-Image Radiography (MIR) is an analyzer-based phase-contrast X-ray imaging method (ABI), which is emerging as a potential alternative to conventional radiography. MIR simultaneously generates three planar parametric images containing information about scattering, refraction and attenuation properties of the object. The MIR planar images are linear tomographic projections of the corresponding object properties, which allows reconstruction of volumetric images using computed tomography (CT) methods. However, when acquiring a full range of linear projections around the tissue of interest is not feasible or the scanning time is limited, limited-angle tomography techniques can be used to reconstruct these volumetric images near the central plane, which is the plane that contains the pivot point of the tomographic movement. In this work, we use computer simulations to explore the applicability of limited-angle tomography to MIR. We also investigate the accuracy of reconstructions as a function of number of tomographic angles for a fixed total radiation exposure. We use this function to find an optimal range of angles over which data should be acquired for limited-angle tomography MIR (LAT-MIR). Next, we apply the LAT-MIR technique to experimentally acquired MIR projections obtained in a cadaveric human thumb study. We compare the reconstructed slices near the central plane to the same slices reconstructed by CT-MIR using the full angular view around the object. Finally, we perform a task-based evaluation of LAT-MIR performance for different numbers of angular views, and use template matching to detect cartilage in the refraction image near the central plane. We use the signal-to-noise ratio of this test as the detectability metric to investigate an optimum range of tomographic angles for detecting soft tissues in LAT-MIR. Both results show that there is an optimum range of angular view for data acquisition where LAT-MIR yields the best performance, comparable to CT-MIR only if one considers volumetric images near the central plane and not the whole volume. PMID:24898008

Limited-angle tomography for analyzer-based phase-contrast x-ray imaging

NASA Astrophysics Data System (ADS)

Majidi, Keivan; Wernick, Miles N.; Li, Jun; Muehleman, Carol; Brankov, Jovan G.

2014-07-01

Multiple-image radiography (MIR) is an analyzer-based phase-contrast x-ray imaging method, which is emerging as a potential alternative to conventional radiography. MIR simultaneously generates three planar parametric images containing information about scattering, refraction and attenuation properties of the object. The MIR planar images are linear tomographic projections of the corresponding object properties, which allows reconstruction of volumetric images using computed tomography (CT) methods. However, when acquiring a full range of linear projections around the tissue of interest is not feasible or the scanning time is limited, limited-angle tomography techniques can be used to reconstruct these volumetric images near the central plane, which is the plane that contains the pivot point of the tomographic movement. In this work, we use computer simulations to explore the applicability of limited-angle tomography to MIR. We also investigate the accuracy of reconstructions as a function of number of tomographic angles for a fixed total radiation exposure. We use this function to find an optimal range of angles over which data should be acquired for limited-angle tomography MIR (LAT-MIR). Next, we apply the LAT-MIR technique to experimentally acquired MIR projections obtained in a cadaveric human thumb study. We compare the reconstructed slices near the central plane to the same slices reconstructed by CT-MIR using the full angular view around the object. Finally, we perform a task-based evaluation of LAT-MIR performance for different numbers of angular views, and use template matching to detect cartilage in the refraction image near the central plane. We use the signal-to-noise ratio of this test as the detectability metric to investigate an optimum range of tomographic angles for detecting soft tissues in LAT-MIR. Both results show that there is an optimum range of angular view for data acquisition where LAT-MIR yields the best performance, comparable to CT-MIR only if one considers volumetric images near the central plane and not the whole volume.

Field-controlled ultrafast magnetization dynamics in two-dimensional nanoscale ferromagnetic antidot arrays

PubMed Central

De, Anulekha; Mondal, Sucheta; Sahoo, Sourav; Barman, Saswati; Otani, Yoshichika; Mitra, Rajib Kumar

2018-01-01

Ferromagnetic antidot arrays have emerged as a system of tremendous interest due to their interesting spin configuration and dynamics as well as their potential applications in magnetic storage, memory, logic, communications and sensing devices. Here, we report experimental and numerical investigation of ultrafast magnetization dynamics in a new type of antidot lattice in the form of triangular-shaped Ni80Fe20 antidots arranged in a hexagonal array. Time-resolved magneto-optical Kerr effect and micromagnetic simulations have been exploited to study the magnetization precession and spin-wave modes of the antidot lattice with varying lattice constant and in-plane orientation of the bias-magnetic field. A remarkable variation in the spin-wave modes with the orientation of in-plane bias magnetic field is found to be associated with the conversion of extended spin-wave modes to quantized ones and vice versa. The lattice constant also influences this variation in spin-wave spectra and spin-wave mode profiles. These observations are important for potential applications of the antidot lattices with triangular holes in future magnonic and spintronic devices. PMID:29719763

Universal test fixture for monolithic mm-wave integrated circuits calibrated with an augmented TRD algorithm

NASA Technical Reports Server (NTRS)

Romanofsky, Robert R.; Shalkhauser, Kurt A.

1989-01-01

The design and evaluation of a novel fixturing technique for characterizing millimeter wave solid state devices is presented. The technique utilizes a cosine-tapered ridge guide fixture and a one-tier de-embedding procedure to produce accurate and repeatable device level data. Advanced features of this technique include nondestructive testing, full waveguide bandwidth operation, universality of application, and rapid, yet repeatable, chip-level characterization. In addition, only one set of calibration standards is required regardless of the device geometry.

Impediments to predicting site response: Seismic property estimation and modeling simplifications

USGS Publications Warehouse

Thompson, E.M.; Baise, L.G.; Kayen, R.E.; Guzina, B.B.

2009-01-01

We compare estimates of the empirical transfer function (ETF) to the plane SH-wave theoretical transfer function (TTF) within a laterally constant medium for invasive and noninvasive estimates of the seismic shear-wave slownesses at 13 Kiban-Kyoshin network stations throughout Japan. The difference between the ETF and either of the TTFs is substantially larger than the difference between the two TTFs computed from different estimates of the seismic properties. We show that the plane SH-wave TTF through a laterally homogeneous medium at vertical incidence inadequately models observed amplifications at most sites for both slowness estimates, obtained via downhole measurements and the spectral analysis of surface waves. Strategies to improve the predictions can be separated into two broad categories: improving the measurement of soil properties and improving the theory that maps the 1D soil profile onto spectral amplification. Using an example site where the 1D plane SH-wave formulation poorly predicts the ETF, we find a more satisfactory fit to the ETF by modeling the full wavefield and incorporating spatially correlated variability of the seismic properties. We conclude that our ability to model the observed site response transfer function is limited largely by the assumptions of the theoretical formulation rather than the uncertainty of the soil property estimates.

Optical Measurement of In-plane Waves in Mechanical Metamaterials Through Digital Image Correlation

NASA Astrophysics Data System (ADS)

Schaeffer, Marshall; Trainiti, Giuseppe; Ruzzene, Massimo

2017-02-01

We report on a Digital Image Correlation-based technique for the detection of in-plane elastic waves propagating in structural lattices. The experimental characterization of wave motion in lattice structures is currently of great interest due its relevance to the design of novel mechanical metamaterials with unique/unusual properties such as strongly directional behaviour, negative refractive indexes and topologically protected wave motion. Assessment of these functionalities often requires the detection of highly spatially resolved in-plane wavefields, which for reticulated or porous structural assemblies is an open challenge. A Digital Image Correlation approach is implemented that tracks small displacements of the lattice nodes by centring image subsets about the lattice intersections. A high speed camera records the motion of the points by properly interleaving subse- quent frames thus artificially enhancing the available sampling rate. This, along with an imaging stitching procedure, enables the capturing of a field of view that is sufficiently large for subsequent processing. The transient response is recorded in the form of the full wavefields, which are processed to unveil features of wave motion in a hexagonal lattice. Time snapshots and frequency contours in the spatial Fourier domain are compared with numerical predictions to illustrate the accuracy of the recorded wavefields.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suryanarayana, Phanish, E-mail: phanish.suryanarayana@ce.gatech.edu; Phanish, Deepa

We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic Orbital-Free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a sequence of minimization problems without any constraint, thereby making it amenable to powerful unconstrained optimization algorithms. Further, we develop a parallel implementation of this approach for the Thomas–Fermi–von Weizsacker (TFW) kinetic energy functional in the framework of higher-order finite-differences and the conjugate gradient method. With this implementation, we establish that the Augmented Lagrangian approach is highly competitive compared to the penalty and Lagrange multiplier methods. Additionally, we show that higher-ordermore » finite-differences represent a computationally efficient discretization for performing OF-DFT simulations. Overall, we demonstrate that the proposed formulation and implementation are both efficient and robust by studying selected examples, including systems consisting of thousands of atoms. We validate the accuracy of the computed energies and forces by comparing them with those obtained by existing plane-wave methods.« less

Vectorial diffraction properties of THz vortex Bessel beams.

PubMed

Wu, Zhen; Wang, Xinke; Sun, Wenfeng; Feng, Shengfei; Han, Peng; Ye, Jiasheng; Yu, Yue; Zhang, Yan

2018-01-22

A vortex Bessel beam combines the merits of an optical vortex and a Bessel beam, including a spiral wave front and a non-diffractive feature, which has immense application potentials in optical trapping, optical fabrication, optical communications, and so on. Here, linearly and circularly polarized vortex Bessel beams in the terahertz (THz) frequency range are generated by utilizing a THz quarter wave plate, a spiral phase plate, and Teflon axicons with different opening angles. Taking advantage of a THz focal-plane imaging system, vectorial diffraction properties of the THz vortex Bessel beams are comprehensively characterized and discussed, including the transverse (Ex, Ey) and longitudinal (Ez) polarization components. The experimental phenomena are accurately simulated by adopting the vectorial Rayleigh diffraction integral. By varying the opening angle of the axicon, the characteristic parameters of these THz vortex Bessel beams are exhibited and compared, including the light spot size, the diffraction-free range, and the phase evolution process. This work provides the precise experimental and theoretical bases for the comprehension and application of a THz vortex Bessel beam.

The role of nonlinear critical layers in boundary layer transition

NASA Technical Reports Server (NTRS)

Goldstein, M.E.

1995-01-01

Asymptotic methods are used to describe the nonlinear self-interaction between pairs of oblique instability modes that eventually develops when initially linear spatially growing instability waves evolve downstream in nominally two-dimensional laminar boundary layers. The first nonlinear reaction takes place locally within a so-called 'critical layer', with the flow outside this layer consisting of a locally parallel mean flow plus a pair of oblique instability waves - which may or may not be accompanied by an associated plane wave. The amplitudes of these waves, which are completely determined by nonlinear effects within the critical layer, satisfy either a single integro-differential equation or a pair of integro-differential equations with quadratic to quartic-type nonlinearities. The physical implications of these equations are discussed.

A Gauss-Newton full-waveform inversion in PML-truncated domains using scalar probing waves

NASA Astrophysics Data System (ADS)

Pakravan, Alireza; Kang, Jun Won; Newtson, Craig M.

2017-12-01

This study considers the characterization of subsurface shear wave velocity profiles in semi-infinite media using scalar waves. Using surficial responses caused by probing waves, a reconstruction of the material profile is sought using a Gauss-Newton full-waveform inversion method in a two-dimensional domain truncated by perfectly matched layer (PML) wave-absorbing boundaries. The PML is introduced to limit the semi-infinite extent of the half-space and to prevent reflections from the truncated boundaries. A hybrid unsplit-field PML is formulated in the inversion framework to enable more efficient wave simulations than with a fully mixed PML. The full-waveform inversion method is based on a constrained optimization framework that is implemented using Karush-Kuhn-Tucker (KKT) optimality conditions to minimize the objective functional augmented by PML-endowed wave equations via Lagrange multipliers. The KKT conditions consist of state, adjoint, and control problems, and are solved iteratively to update the shear wave velocity profile of the PML-truncated domain. Numerical examples show that the developed Gauss-Newton inversion method is accurate enough and more efficient than another inversion method. The algorithm's performance is demonstrated by the numerical examples including the case of noisy measurement responses and the case of reduced number of sources and receivers.

W17_geowave “3D full waveform geophysical models”

DOE Office of Scientific and Technical Information (OSTI.GOV)

Larmat, Carene; Maceira, Monica; Roy, Corinna

2018-02-12

Performance of the MCMC inversion according to the number of cores for the computation. A) 64 cores. B) 480 cores. C) 816 cores. The true model is represented by the black line. Vsv is the wave speed of S waves polarized in the vertical plane, ξ is an anisotropy parameter. The Earth is highly anisotropics; the wavespeed of seismic waves depends on the polarization of the wave. Seismic inversion of the elastic structure is usually limited to isotropic information such as Vsv. Our research looked at the inversion of Earth anisotropy.

Characterization of a viscoelastic heterogeneous object with an effective model by nonlinear full waveform inversion

NASA Astrophysics Data System (ADS)

Mesgouez, A.

2018-05-01

The determination of equivalent viscoelastic properties of heterogeneous objects remains challenging in various scientific fields such as (geo)mechanics, geophysics or biomechanics. The present investigation addresses the issue of the identification of effective constitutive properties of a binary object by using a nonlinear and full waveform inversion scheme. The inversion process, without any regularization technique or a priori information, aims at minimizing directly the discrepancy between the full waveform responses of a bi-material viscoelastic cylindrical object and its corresponding effective homogeneous object. It involves the retrieval of five constitutive equivalent parameters. Numerical simulations are performed in a laboratory-scale two-dimensional configuration: a transient acoustic plane wave impacts the object and the diffracted fluid pressure, solid stress or velocity component fields are determined using a semi-analytical approach. Results show that the retrieval of the density and of the real parts of both the compressional and the shear wave velocities have been carried out successfully regarding the number and location of sensors, the type of sensors, the size of the searching space, the frequency range of the incident plane pressure wave, and the change in the geometric or mechanical constitution of the bi-material object. The retrieval of the imaginary parts of the wave velocities can reveal in some cases the limitations of the proposed approach.

Effects of phenytoin on N100 augmenting/reducing and the late positive complex of the event-related potential: a topographic analysis.

PubMed

Pritchard, W S; Barratt, E S; Faulk, D M; Brandt, M E; Bryant, S G

1986-01-01

The effects of 100 mg of phenytoin on the topographic distribution of augmenting/reducing (amplitude response/nonresponse to increases in stimulus intensity) of the visual N100 component of the event-related potential (ERP) were examined. In normal subjects, visual N100 augmenting is associated with impulsivity and attentional distraction. Effects of phenytoin on the topographic distributions of the P300 and slow-wave cognitive ERP components were also examined. Subjects counted the total number of light flashes presented at two highly discriminable but equiprobable intensities. Results indicated that phenytoin had a significant reducing effect on the intensity response of N100 at the vertex and anterior temporal electrode sites, and approached significance at the frontal pole. That is, at these loci N100 showed less of an increase in amplitude (or, in some subjects, more of a decrease) in going from baseline to drug than in going from baseline to placebo. Results also indicated that phenytoin significantly enhanced the amplitude of the frontal, negative portion of slow wave, but not the posterior, positive portion or the P300 component. These findings are consistent with behavioral evidence that phenytoin reduces impulsivity and improves concentration.

Scattering of SH wave by a semi-cylindrical salient near vertical interface in the bi-material half space

NASA Astrophysics Data System (ADS)

Qi, Hui; Zhang, Xi-meng

2017-10-01

With the aid of the Green function method and image method, the problem of scattering of SH-wave by a semi-cylindrical salient near vertical interface in bi-material half-space is considered to obtain its steady state response. Firstly, by the means of the image method, Green function which is the essential solution of displacement field is constructed to satisfy the stress-free condition on the horizontal boundary in a right-angle space including a semi-cylindrical salient and bearing a harmonic out-of-plane line source force at any point on the vertical boundary. Secondly, the bi-material is separated into two parts along the vertical interface, then unknown anti-plane forces are applied on the vertical interface, and according to the continuity condition, the first kind of Fredholm integral equations is established to determine unknown anti-plane forces by "the conjunction method", then the integral equations are reduced to the linear algebraic equations by effective truncation. Finally, the dynamic stress concentration factor (DSCF) around the edge of semi-cylindrical salient is calculated, and the influences of incident wave number, incident angle, effect of interface and different combination of material parameters, etc. on DSCF are discussed.

Plane Evanescent Waves and Interface Waves

NASA Astrophysics Data System (ADS)

Luppé, F.; Conoir, J. M.; El Kettani, M. Ech-Cherif; Lenoir, O.; Izbicki, J. L.; Duclos, J.; Poirée, B.

The evanescent plane wave formalism is used to obtain the characteristic equation of the normal vibration modes of a plane elastic solid embedded in a perfect fluid. Simple drawings of the real and imaginary parts of complex wave vectors make quite clear the choice of the Riemann sheets on which the roots of the characteristic equation are to be looked for. The generalized Rayleigh wave and the Scholte - Stoneley wave are then described. The same formalism is used to describe Lamb waves on an elastic plane plate immersed in water. The damping, due to energy leaking in the fluid, is shown to be directly given by the projection of evanescence vectors on the interface. Measured values of the damping coefficient are in good agreement with those derived from calculations. The width of the angular resonances associated to Lamb waves or Rayleigh waves is also directly related to this same evanescence vectors projection, as well as the excitation coefficient of a given Lamb wave excited by a plane incident wave. This study shows clearly the strong correlation between the resonance point of view and the wave one in plane interface problems.

The Hagen-Poiseuille, Plane Couette and Poiseuille Flows Linear Instability and Rogue Waves Excitation Mechanism

NASA Astrophysics Data System (ADS)

Chefranov, Sergey; Chefranov, Alexander

2016-04-01

Linear hydrodynamic stability theory for the Hagen-Poiseuille (HP) flow yields a conclusion of infinitely large threshold Reynolds number, Re, value. This contradiction to the observation data is bypassed using assumption of the HP flow instability having hard type and possible for sufficiently high-amplitude disturbances. HP flow disturbance evolution is considered by nonlinear hydrodynamic stability theory. Similar is the case of the plane Couette (PC) flow. For the plane Poiseuille (PP) flow, linear theory just quantitatively does not agree with experimental data defining the threshold Reynolds number Re= 5772 ( S. A. Orszag, 1971), more than five-fold exceeding however the value observed, Re=1080 (S. J. Davies, C. M. White, 1928). In the present work, we show that the linear stability theory conclusions for the HP and PC on stability for any Reynolds number and evidently too high threshold Reynolds number estimate for the PP flow are related with the traditional use of the disturbance representation assuming the possibility of separation of the longitudinal (along the flow direction) variable from the other spatial variables. We show that if to refuse from this traditional form, conclusions on the linear instability for the HP and PC flows may be obtained for finite Reynolds numbers (for the HP flow, for Re>704, and for the PC flow, for Re>139). Also, we fit the linear stability theory conclusion on the PP flow to the experimental data by getting an estimate of the minimal threshold Reynolds number as Re=1040. We also get agreement of the minimal threshold Reynolds number estimate for PC with the experimental data of S. Bottin, et.al., 1997, where the laminar PC flow stability threshold is Re = 150. Rogue waves excitation mechanism in oppositely directed currents due to the PC flow linear instability is discussed. Results of the new linear hydrodynamic stability theory for the HP, PP, and PC flows are published in the following papers: 1. S.G. Chefranov, A.G. Chefranov, JETP, v.119, No.2, 331, 2014 2. S.G. Chefranov, A.G. Chefranov, Doklady Physics, vol.60, No.7, 327-332, 2015 3. S.G. Chefranov, A. G. Chefranov, arXiv: 1509.08910v1 [physics.flu-dyn] 29 Sep 2015 (accepted to JETP)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dubrovsky, V. G.; Topovsky, A. V.

New exact solutions, nonstationary and stationary, of Veselov-Novikov (VN) equation in the forms of simple nonlinear and linear superpositions of arbitrary number N of exact special solutions u{sup (n)}, n= 1, Horizontal-Ellipsis , N are constructed via Zakharov and Manakov {partial_derivative}-dressing method. Simple nonlinear superpositions are represented up to a constant by the sums of solutions u{sup (n)} and calculated by {partial_derivative}-dressing on nonzero energy level of the first auxiliary linear problem, i.e., 2D stationary Schroedinger equation. It is remarkable that in the zero energy limit simple nonlinear superpositions convert to linear ones in the form of the sums ofmore » special solutions u{sup (n)}. It is shown that the sums u=u{sup (k{sub 1})}+...+u{sup (k{sub m})}, 1 Less-Than-Or-Slanted-Equal-To k{sub 1} < k{sub 2} < Horizontal-Ellipsis < k{sub m} Less-Than-Or-Slanted-Equal-To N of arbitrary subsets of these solutions are also exact solutions of VN equation. The presented exact solutions include as superpositions of special line solitons and also superpositions of plane wave type singular periodic solutions. By construction these exact solutions represent also new exact transparent potentials of 2D stationary Schroedinger equation and can serve as model potentials for electrons in planar structures of modern electronics.« less

Observation of nanoscale magnetic fields using twisted electron beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grillo, Vincenzo; Harvey, Tyler R.; Venturi, Federico

Electron waves give an unprecedented enhancement to the field of microscopy by providing higher resolving power compared to their optical counterpart. Further information about a specimen, such as electric and magnetic features, can be revealed in electron microscopy because electrons possess both a magnetic moment and charge. In-plane magnetic structures in materials can be studied experimentally using the effect of the Lorentz force. On the other hand, full mapping of the magnetic field has hitherto remained challenging. Here we measure a nanoscale out-of-plane magnetic field by interfering a highly twisted electron vortex beam with a reference wave. We implement amore » recently developed holographic technique to manipulate the electron wavefunction, which gives free electrons an additional unbounded quantized magnetic moment along their propagation direction. Our finding demonstrates that full reconstruction of all three components of nanoscale magnetic fields is possible without tilting the specimen.« less

Observation of nanoscale magnetic fields using twisted electron beams

DOE PAGES

Grillo, Vincenzo; Harvey, Tyler R.; Venturi, Federico; ...

2017-09-25

Electron waves give an unprecedented enhancement to the field of microscopy by providing higher resolving power compared to their optical counterpart. Further information about a specimen, such as electric and magnetic features, can be revealed in electron microscopy because electrons possess both a magnetic moment and charge. In-plane magnetic structures in materials can be studied experimentally using the effect of the Lorentz force. On the other hand, full mapping of the magnetic field has hitherto remained challenging. Here we measure a nanoscale out-of-plane magnetic field by interfering a highly twisted electron vortex beam with a reference wave. We implement amore » recently developed holographic technique to manipulate the electron wavefunction, which gives free electrons an additional unbounded quantized magnetic moment along their propagation direction. Our finding demonstrates that full reconstruction of all three components of nanoscale magnetic fields is possible without tilting the specimen.« less

Type 2 diabetes is associated with increased pulse wave velocity measured at different sites of the arterial system but not augmentation index in a Chinese population.

PubMed

Zhang, Minghua; Bai, Yongyi; Ye, Ping; Luo, Leiming; Xiao, Wenkai; Wu, Hongmei; Liu, Dejun

2011-10-01

Patients with type 2 diabetes have increased stiffness of central elastic arteries. However, whether peripheral muscular artery stiffness is equally affected by the disease remains sparsely examined. Moreover, the association between pulse wave velocity (PWV) and augmentation index (AIx) in diabetes is poorly understood. Type 2 diabetes is associated with the alterations in arterial stiffness (PWV and AIx) in a community-based population. A total of 79 Chinese patients with type 2 diabetes and 79 sex-, age- (±3 years), and body mass index- (±2 kg/m(2) ) matched healthy controls were studied. Carotid-femoral pulse wave velocity (CF-PWV), carotid-radial pulse wave velocity (CR-PWV), and carotid-ankle pulse wave velocity (CA-PWV) were calculated from tonometry waveforms and body surface measurements, whereas AIx was assessed using pulse wave analyses. In univariate analysis, patients with type 2 diabetes showed increased CF-PWV (P < 0.001), CR-PWV (P = 0.012), and CA-PWV (P = 0.016), and lower AIx (P = 0.017) than the control group. In multiple linear regression models adjusting for covariates, type 2 diabetes remained a significant determinant of CF-PWV. Fasting glucose was associated with CR-PWV but was not related to CA-PWV or AIx. Our findings suggest that patients with type 2 diabetes have increased central and peripheral artery stiffness, but preserved AIx compared to controls. Diabetes was a predictor of central artery stiffness, and glucose was a determinant of peripheral artery stiffness. © 2011 Wiley Periodicals, Inc.

Solutions of differential equations with regular coefficients by the methods of Richmond and Runge-Kutta

NASA Technical Reports Server (NTRS)

Cockrell, C. R.

1989-01-01

Numerical solutions of the differential equation which describe the electric field within an inhomogeneous layer of permittivity, upon which a perpendicularly-polarized plane wave is incident, are considered. Richmond's method and the Runge-Kutta method are compared for linear and exponential profiles of permittivities. These two approximate solutions are also compared with the exact solutions.