First-principles calculations of the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2)

NASA Astrophysics Data System (ADS)

Wen, Xiangli; Liang, Yuxuan; Bai, Pengpeng; Luo, Bingwei; Fang, Teng; Yue, Luo; An, Teng; Song, Weiyu; Zheng, Shuqi

2017-11-01

The thermodynamic properties of Fe-S compounds with different crystal structure are very different. In this study, the structural, elastic and thermodynamic properties of mackinawite (FeS) and pyrite (FeS2) were investigated by first-principles calculations. Examination of the electronic density of states shows that mackinawite (FeS) is metallic and that pyrite (FeS2) is a semiconductor with a band gap of Eg = 1.02 eV. Using the stress-strain method, the elastic properties including the bulk modulus and shear modulus were derived from the elastic Cij data. Density functional perturbation theory (DFPT) calculations within the quasi-harmonic approximation (QHA) were used to calculate the thermodynamic properties, and the two Fe-S compounds are found to be dynamically stable. The isothermal bulk modulus, thermal expansion coefficient, heat capacities, Gibbs free energy and entropy of the Fe-S compounds are obtained by first-principles phonon calculations. Furthermore, the temperature of the mackinawite (FeS) ⟶ pyrite (FeS2) phase transition at 0 GPa was predicted. Based on the calculation results, the model for prediction of Fe-S compounds in the Fe-H2S-H2O system was improved.

Calculation of phase diagrams for the FeCl2, PbCl2, and ZnCl2 binary systems by using molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Seo, Won-Gap; Matsuura, Hiroyuki; Tsukihashi, Fumitaka

2006-04-01

Recently, molecular dynamics (MD) simulation has been widely employed as a very useful method for the calculation of various physicochemical properties in the molten slags and fluxes. In this study, MD simulation has been applied to calculate the structural, transport, and thermodynamic properties for the FeCl2, PbCl2, and ZnCl2 systems using the Born—Mayer—Huggins type pairwise potential with partial ionic charges. The interatomic potential parameters were determined by fitting the physicochemical properties of iron chloride, lead chloride, and zinc chloride systems with experimentally measured results. The calculated structural, transport, and thermodynamic properties of pure FeCl2, PbCl2, and ZnCl2 showed the same tendency with observed results. Especially, the calculated structural properties of molten ZnCl2 and FeCl2 show the possibility of formation of polymeric network structures based on the ionic complexes of ZnCl{4/2-}, ZnCl{3/-}, FeCl{4/2-}, and FeCl{3/-}, and these calculations have successfully reproduced the measured results. The enthalpy, entropy, and Gibbs energy of mixing for the PbCl2-ZnCl2, FeCl2-PbCl2, and FeCl2-ZnCl2 systems were calculated based on the thermodynamic and structural parameters of each binary system obtained from MD simulation. The phase diagrams of the PbCl2-ZnCl2, FeCl2-PbCl2, and FeCl2-ZnCl2 systems estimated by using the calculated Gibbs energy of mixing reproduced the experimentally measured ones reasonably well.

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.

Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles.

PubMed

Fang, Teng; Zhao, Xinbing; Zhu, Tiejun

2018-05-19

Half-Heusler (HH) compounds, with a valence electron count of 8 or 18, have gained popularity as promising high-temperature thermoelectric (TE) materials due to their excellent electrical properties, robust mechanical capabilities, and good high-temperature thermal stability. With the help of first-principles calculations, great progress has been made in half-Heusler thermoelectric materials. In this review, we summarize some representative theoretical work on band structures and transport properties of HH compounds. We introduce how basic band-structure calculations are used to investigate the atomic disorder in n-type M NiSb ( M = Ti, Zr, Hf) compounds and guide the band engineering to enhance TE performance in p-type Fe R Sb ( R = V, Nb) based systems. The calculations on electrical transport properties, especially the scattering time, and lattice thermal conductivities are also demonstrated. The outlook for future research directions of first-principles calculations on HH TE materials is also discussed.

Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles

PubMed Central

Fang, Teng; Zhao, Xinbing

2018-01-01

Half-Heusler (HH) compounds, with a valence electron count of 8 or 18, have gained popularity as promising high-temperature thermoelectric (TE) materials due to their excellent electrical properties, robust mechanical capabilities, and good high-temperature thermal stability. With the help of first-principles calculations, great progress has been made in half-Heusler thermoelectric materials. In this review, we summarize some representative theoretical work on band structures and transport properties of HH compounds. We introduce how basic band-structure calculations are used to investigate the atomic disorder in n-type MNiSb (M = Ti, Zr, Hf) compounds and guide the band engineering to enhance TE performance in p-type FeRSb (R = V, Nb) based systems. The calculations on electrical transport properties, especially the scattering time, and lattice thermal conductivities are also demonstrated. The outlook for future research directions of first-principles calculations on HH TE materials is also discussed. PMID:29783759

Investigation of structural stability and elastic properties of CrH and MnH: A first principles study

NASA Astrophysics Data System (ADS)

Kanagaprabha, S.; Rajeswarapalanichamy, R.; Sudhapriyanga, G.; Murugan, A.; Santhosh, M.; Iyakutti, K.

2015-06-01

The structural and mechanical properties of CrH and MnH are investigated using first principles calculation based on density functional theory as implemented in VASP code with generalized gradient approximation. The calculated ground state properties are in good agreement with previous experimental and other theoretical results. A structural phase transition from NaCl to NiAs phase at a pressure of 76 GPa is predicted for both CrH and MnH.

The effect of boron concentration on the structure and elastic properties of Ru-Ir alloys: first-principles calculations

NASA Astrophysics Data System (ADS)

Li, Xiaolong; Zhou, Zhaobo; Hu, Riming; Zhou, Xiaolong; Yu, Jie; Liu, Manmen

2018-04-01

The Phase stability, electronic structure, elastic properties and hardness of Ru-Ir alloys with different B concentration were investigated by first principles calculations. The calculated formation enthaplies and cohesive energies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristic and Ru-Ir-B alloys were composed of the Ru-B and Ir-B covalent bond. The elastic properties were calculated, which included bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and hardness. The calculated results reveal that the plastic of Ru-Ir-B alloys increase with the increase of the content of B atoms, but the hardness of Ru-Ir-B alloys have no substantial progress with the increase of the content of B atoms. However, it is interesting that the hardness of the Ru-Ir-B compound was improved obviously as the B content was higher than 18 atoms because of a phase structure transition.

Exploring structural properties of small carbon clusters Cn (n = 1, 2, 3) using molecular mechanics and energy minimization

NASA Astrophysics Data System (ADS)

Miswan, M. A.; Gopir, G.; Anas, M. M.

2016-11-01

Geometry optimization is one of the most widely used methods to study in carbon cluster Cn to understand its structural properties. The total energy for each of the structures was calculated using Octopus software with conjugate gradient Broyden-Fletcher-Goldfarb-Shanno (CG-BFGS). Our calculation and other studies indicate that the linear forms are the most stable structures. However, the C3 isomers have equal probability to form, as the differences in our calculation of total energy are statistically insignificant. Despite there are two cohort of total energy, the calculations are acceptable due to the energy ratio between C3 to C2 and C2 to C1 are comparable to others work. Meanwhile, the bond properties of the C2 and C3 bonds also gives significant difference between our work and previous study.

Substructure Versus Property-Level Dispersed Modes Calculation

NASA Technical Reports Server (NTRS)

Stewart, Eric C.; Peck, Jeff A.; Bush, T. Jason; Fulcher, Clay W.

2016-01-01

This paper calculates the effect of perturbed finite element mass and stiffness values on the eigenvectors and eigenvalues of the finite element model. The structure is perturbed in two ways: at the "subelement" level and at the material property level. In the subelement eigenvalue uncertainty analysis the mass and stiffness of each subelement is perturbed by a factor before being assembled into the global matrices. In the property-level eigenvalue uncertainty analysis all material density and stiffness parameters of the structure are perturbed modified prior to the eigenvalue analysis. The eigenvalue and eigenvector dispersions of each analysis (subelement and property-level) are also calculated using an analytical sensitivity approximation. Two structural models are used to compare these methods: a cantilevered beam model, and a model of the Space Launch System. For each structural model it is shown how well the analytical sensitivity modes approximate the exact modes when the uncertainties are applied at the subelement level and at the property level.

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.

Study of structural, elastic, electronic and optical properties of seven SrZrO{sub 3} phases: First-principles calculations

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

Liu, Qi-Jun, E-mail: dianerliu@yahoo.com.cn; Liu, Zheng-Tang; Feng, Li-Ping

2012-12-15

On the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT), we calculated the structural, elastic, electronic and optical properties of the seven different phases of SrZrO{sub 3}. The obtained ground-state properties are in good agreement with previous experiments and calculations, which indicate that the most stable phase is orthorhombic Pnma structure. Seven phases of SrZrO{sub 3} are mechanically stable with cubic, tetragonal and orthorhombic structures. The mechanical and thermodynamic properties have been obtained by using the Voigt-Reuss-Hill approach and Debye-Grueneisen model. The electronic structures and optical properties are obtained and compared with the available experimental andmore » theoretical data. - Graphical abstract: Energy versus volume of seven phases SrZrO{sub 3} shows the Pnma phase has the minimum ground-state energy. Highlights: Black-Right-Pointing-Pointer We calculated the physical and chemical properties of seven SrZrO{sub 3} polymorphs. Black-Right-Pointing-Pointer The order of stability is Pnma>Imma>Cmcm>I4/mcm>P4/mbm>P4mm>Pm3-bar m. Black-Right-Pointing-Pointer The most stable phase is orthorhombic Pnma structure. Black-Right-Pointing-Pointer Seven phases of SrZrO{sub 3} are mechanically stable. Black-Right-Pointing-Pointer The relationship between n and {rho}{sub m} is n=1+0.18{rho}{sub m}.« less

Electronic and optical properties of GaN under pressure: DFT calculations

NASA Astrophysics Data System (ADS)

Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

2017-12-01

Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

The structural, electronic and optical properties of Nd doped ZnO using first-principles calculations

NASA Astrophysics Data System (ADS)

Wen, Jun-Qing; Zhang, Jian-Min; Chen, Guo-Xiang; Wu, Hua; Yang, Xu

2018-04-01

The density functional theory calculations using general gradient approximation (GGA) applying Perdew-Burke-Ernzerhof (PBE) as correlation functional have been systematically performed to research the formation energy, the electronic structures, band structures, total and partial DOS, and optical properties of Nd doping ZnO with the content from 6.25% to 12.5%. The formation energies are negative for both models, which show that two structures are energetically stable. Nd doping ZnO crystal is found to be a direct band gap semiconductor and Fermi level shifts upward into conduction band, which show the properties of n-type semiconductor. Band structures are more compact after Nd doping ZnO, implying that Nd doping induces the strong interaction between different atoms. Nd doping ZnO crystal presents occupied states at near Fermi level, which mainly comes from the Nd 4f orbital. The calculated optical properties imply that Nd doping causes a red-shift of absorption peaks, and enhances the absorption of the visible light.

Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Androulaki, Eleni; Vergadou, Niki; Ramos, Javier; Economou, Ioannis G.

2012-06-01

Molecular dynamics (MD) simulations have been performed in order to investigate the properties of [C n mim+][Tf2N-] (n = 4, 8, 12) ionic liquids (ILs) in a wide temperature range (298.15-498.15 K) and at atmospheric pressure (1 bar). A previously developed methodology for the calculation of the charge distribution that incorporates ab initio quantum mechanical calculations based on density functional theory (DFT) was used to calculate the partial charges for the classical molecular simulations. The wide range of time scales that characterize the segmental dynamics of these ILs, especially at low temperatures, required very long MD simulations, on the order of several tens of nanoseconds, to calculate the thermodynamic (density, thermal expansion, isothermal compressibility), structural (radial distribution functions between the centers of mass of ions and between individual sites, radial-angular distribution functions) and dynamic (relaxation times of the reorientation of the bonds and the torsion angles, self-diffusion coefficients, shear viscosity) properties. The influence of the temperature and the cation's alkyl chain length on the above-mentioned properties was thoroughly investigated. The calculated thermodynamic (primary and derivative) and structural properties are in good agreement with the experimental data, while the extremely sluggish dynamics of the ILs under study renders the calculation of their transport properties a very complicated and challenging task, especially at low temperatures.

Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations

NASA Astrophysics Data System (ADS)

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-12-01

Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

Effect of spin-orbit interactions on the structural stability, thermodynamic properties, and transport properties of lead under pressure

NASA Astrophysics Data System (ADS)

Smirnov, N. A.

2018-03-01

The paper investigates the role of spin-orbit interaction in the prediction of structural stability, lattice dynamics, elasticity, thermodynamic and transport properties (electrical resistivity and thermal conductivity) of lead under pressure with the FP-LMTO (full-potential linear-muffin-tin orbital) method for the first-principles band structure calculations. Our calculations were carried out for three polymorphous lead modifications (fcc, hcp, and bcc) in generalized gradient approximation with the exchange-correlation functional PBEsol. They suggest that compared to the scalar-relativistic calculation, the account for the SO effects insignificantly influences the compressibility of Pb. At the same time, in the calculation of phonon spectra and transport properties, the role of SO interaction is important, at least, for P ≲150 GPa. At higher pressures, the contribution from SO interaction reduces but not vanishes. As for the relative structural stability, our studies show that SO effects influence weakly the pressure of the fcc →hcp transition and much higher the pressure of the hcp →bcc transition.

Quantitative description on structure-property relationships of Li-ion battery materials for high-throughput computations.

PubMed

Wang, Youwei; Zhang, Wenqing; Chen, Lidong; Shi, Siqi; Liu, Jianjun

2017-01-01

Li-ion batteries are a key technology for addressing the global challenge of clean renewable energy and environment pollution. Their contemporary applications, for portable electronic devices, electric vehicles, and large-scale power grids, stimulate the development of high-performance battery materials with high energy density, high power, good safety, and long lifetime. High-throughput calculations provide a practical strategy to discover new battery materials and optimize currently known material performances. Most cathode materials screened by the previous high-throughput calculations cannot meet the requirement of practical applications because only capacity, voltage and volume change of bulk were considered. It is important to include more structure-property relationships, such as point defects, surface and interface, doping and metal-mixture and nanosize effects, in high-throughput calculations. In this review, we established quantitative description of structure-property relationships in Li-ion battery materials by the intrinsic bulk parameters, which can be applied in future high-throughput calculations to screen Li-ion battery materials. Based on these parameterized structure-property relationships, a possible high-throughput computational screening flow path is proposed to obtain high-performance battery materials.

Electronic and thermodynamic properties of layered Hf2Sfrom first-principles calculations

NASA Astrophysics Data System (ADS)

Nandadasa, Chandani; Yoon, Mina; Kim, Seong-Gon; Erwin, Steve; Kim, Sungho; Kim, Sung Wng; Lee, Kimoon

Theoretically we explored two stable phases of inorganic fullerene-like structure of the layered dihafnium sulfide (Hf2 S) . We investigated structural and electronic properties of the two phases of Hf2 S by using first-principles calculations. Our calculation identifies experimentally observed anti-NbS2 structure of Hf2 S . Our electronic calculation results indicate that the density of states of anti- NbS2 structure of Hf2 S at fermi level is less than that of the other phase of Hf2 S . To study the relative stability of different phases at finite temperature Helmholtz free energies of two phases are obtained using density functional theory and density functional perturbation theory. The free energy of the anti-NbS2 structure of Hf2 S always lies below the free energy of the other phase by confirming the most stable structure of Hf2 S . The phonon dispersion, phonon density of states including partial density of states and total density of states are obtained within density functional perturbation theory. Our calculated zero-pressure phonon dispersion curves confirm that the thermodynamic stability of Hf2 S structures. For further investigation of thermodynamic properties, the temperature dependency of thermal expansion, heat capacities at constant pressure and volume are evaluated within the quasiharmonic approximations (QHA).

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.

Reproducibility of structural strength and stiffness for graphite-epoxy aircraft spoilers

NASA Technical Reports Server (NTRS)

Howell, W. E.; Reese, C. D.

1978-01-01

Structural strength reproducibility of graphite epoxy composite spoilers for the Boeing 737 aircraft was evaluated by statically loading fifteen spoilers to failure at conditions simulating aerodynamic loads. Spoiler strength and stiffness data were statistically modeled using a two parameter Weibull distribution function. Shape parameter values calculated for the composite spoiler strength and stiffness were within the range of corresponding shape parameter values calculated for material property data of composite laminates. This agreement showed that reproducibility of full scale component structural properties was within the reproducibility range of data from material property tests.

First principles calculation of the structural, electronic, and magnetic properties of Au-Pd atomic chains

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

Dave, Mudra R., E-mail: mdave-phy@yahoo.co.in; Sharma, A. C.

2015-06-24

The structural, electronic and magnetic properties of free standing Au-Pd bimetallic atomic chain is studied using ab-initio method. It is found that electronic and magnetic properties of chains depend on position of atoms and number of atoms. Spin polarization factor for different atomic configuration of atomic chain is calculated predicting a half metallic behavior. It suggests a total spin polarised transport in these chains.

A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane.

PubMed

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2013-05-14

We report a detailed theoretical study of the structural and vibrational properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation, the generalized gradient approximation, or with a correction to include van der Waals interactions. Our calculated equilibrium lattice parameters and volume using a dispersion correction are found to be in reasonable agreement with the experimental results. Also, our calculations reproduce the experimental trends in the structural properties at high pressure. We found a discontinuity in the bond length, bond angles, and also a weakening of hydrogen bond strength in the pressure range from 10 to 12 GPa, picturing the structural transition from phase I to phase II. Moreover, we predict the elastic constants of solid nitromethane and find that the corresponding bulk modulus is in good agreement with experiments. The calculated elastic constants show an order of C11> C22 > C33, indicating that the material is more compressible along the c-axis. We also calculated the zone center vibrational frequencies and discuss the internal and external modes of this material under pressure. From this, we found the softening of lattice modes around 8-11 GPa. We have also attempted the quasiparticle band structure of solid nitromethane with the G0W0 approximation and found that nitromethane is an indirect band gap insulator with a value of the band gap of about 7.8 eV with G0W0 approximation. Finally, the optical properties of this material, namely the absorptive and dispersive part of the dielectric function, and the refractive index and absorption spectra are calculated and the contribution of different transition peaks of the absorption spectra are analyzed. The static dielectric constant and refractive indices along the three inequivalent crystallographic directions indicate that this material has a considerable optical anisotropy.

First-principles study on the phase transitions, crystal stabilities and thermodynamic properties of TiN under high pressure

NASA Astrophysics Data System (ADS)

Sun, Xinjun; Liu, Changdong; Guo, Yongliang; Sun, Deyan; Ke, Xuezhi

2018-03-01

The structural and thermodynamic properties of titanium nitride (TiN) have been investigated by merging first-principles calculations and particle-swarm algorithm. The three phases are identified for TiN, including the B1, the P63 / mmc, and the B2 phases. A new phase of anti-TiP structure with the space group P63 / mmc has been predicted. The calculated phase transition from the B1 to the P63 / mmc occurs at 270 GPa. The vibrational, elastic, and thermodynamic properties for the three phases have been calculated and discussed.

Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations

NASA Astrophysics Data System (ADS)

Parrey, Khursheed Ahmad; Khandy, Shakeel Ahmad; Islam, Ishtihadah; Laref, Amel; Gupta, Dinesh C.; Niazi, Asad; Aziz, Anver; Ansari, S. G.; Khenata, R.; Rubab, Seemin

2018-03-01

Double perovskite La2NbMnO6 was systematically studied using the first-principles calculations. The structural, electronic, optical and transport properties of this compound were calculated. Spin resolved band structure predicted this material as a half-metal with an energy gap of 3.75 eV in spin down state. The optical coefficients including optical conductivity, reflectivity and electron energy loss are calculated for photon energy up to 30.00 eV to understand the optical response of this perovskite. The strong absorption of all the ultraviolet and infrared frequencies of the spectrum by this material may suggest the potential application of this material for the optoelectronic devices in ultraviolet and infra-red region. Also, the thermoelectric properties with a speculation from the half-metallic electronic structure are reported. Subsequently, the Seebeck coefficient, electrical and thermal conductivity coefficients are calculated to predict the thermoelectric figure of merit (zT), the maximum of which is found out to be 0.14 at 800 K.

Theoretical study of isostructural compounds MTe2 (M = Ni, Pd and Pt) on structure and thermodynamic properties under high pressures

NASA Astrophysics Data System (ADS)

Lei, Jin-Qiao; Liu, Ke; Huang, Sha; Mao, Xiao-Chun; Hou, Bao-Sen; Tan, Jiao; Zhou, Xiao-Lin

2017-11-01

The mechanical, electronic and thermodynamic properties of MTe2 (M = Ni, Pd and Pt) under high pressure were investigated via the first-principles calculations. According to our calculations of these trigonal crystals (space group of P3M1, No: 164), we found that all of them are fulfilled by the mechanical stability criteria under 31 GPa (for NiTe2), 37 GPa (for PdTe2) and 73 GPa (for PtTe2). The study on their structures revealed the elastic anisotropy of these isostructural compounds. Electronic structure calculations show that MTe2 are semi-metal. On the basis of the quasi-harmonic Debye model, we also researches their thermodynamic properties.

A polymer dataset for accelerated property prediction and design.

PubMed

Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Kim, Chiho; Sharma, Vinit; Pilania, Ghanshyam; Ramprasad, Rampi

2016-03-01

Emerging computation- and data-driven approaches are particularly useful for rationally designing materials with targeted properties. Generally, these approaches rely on identifying structure-property relationships by learning from a dataset of sufficiently large number of relevant materials. The learned information can then be used to predict the properties of materials not already in the dataset, thus accelerating the materials design. Herein, we develop a dataset of 1,073 polymers and related materials and make it available at http://khazana.uconn.edu/. This dataset is uniformly prepared using first-principles calculations with structures obtained either from other sources or by using structure search methods. Because the immediate target of this work is to assist the design of high dielectric constant polymers, it is initially designed to include the optimized structures, atomization energies, band gaps, and dielectric constants. It will be progressively expanded by accumulating new materials and including additional properties calculated for the optimized structures provided.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine

NASA Astrophysics Data System (ADS)

Atilgan, A.; Yurdakul, Ş.; Erdogdu, Y.; Güllüoğlu, M. T.

2018-06-01

The spectroscopic (UV-Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and DFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm-1- 400 cm-1. In the DFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods.

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.

Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

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

Jezierski, Andrzej, E-mail: andrzej.jezierski@ifmpan.poznan.pl; Szytuła, Andrzej

2016-02-15

The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in amore » good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0« less

Structural, vibrational and thermodynamic properties of Mg2 FeH6 complex hydride

NASA Astrophysics Data System (ADS)

Zhou, H. L.; Yu, Y.; Zhang, H. F.; Gao, T.

2011-02-01

Mg2FeH6, which has one of the highest hydrogen storage capacities among Mg based 3d-transitional metal hydrides, is considered as an attractive material for hydrogen storage. Within density-functional perturbation theory (DFPT), we have investigated the structural, vibrational and thermodynamic properties of Mg2FeH6. The band structure calculation shows that this compound is a semiconductor with a direct X-X energy gap of 1.96 eV. The calculated phonon frequencies for the Raman-active and the infrared-active modes are assigned. The phonon dispersion curves together with the corresponding phonon density of states and longitudinal-transverse optical (LO-TO) splitting are also calculated. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as free energy, internal energy, entropy and heat capacity within the quasi-harmonic approximation based on the calculated phonon density of states.

Modification of band gaps and optoelectronic properties of binary calcium chalcogenides by means of doping of magnesium atom(s) in rock-salt phase- a first principle based theoretical initiative

NASA Astrophysics Data System (ADS)

Debnath, Bimal; Sarkar, Utpal; Debbarma, Manish; Bhattacharjee, Rahul; Chattopadhyaya, Surya

2018-02-01

The band gaps and optoelectronic properties of binary calcium chalcogenide semiconductors have been modified theoretically by doping magnesium atom(s) into their respective rock-salt unit cells at some specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and confirmed such modifications by studying their structural, electronic and optical properties using DFT based FP-LAPW approach. The WC-GGA functional is used to calculate structural properties, while mBJ, B3LYP and WC-GGA are used for calculating electronic and optical properties. The concentration dependences of lattice parameter, bulk modulus and fundamental band gap for each alloy system exhibit nonlinearity. The atomic and orbital origin of different electronic states in the band structure of each compound are explored from its density of states (DOS). The microscopic origin of band gap bowing for each of the alloy systems is explored in terms of volume deformation, charge exchange and structural relaxation. The chemical bonds between the constituent atoms in each compound are found as ionic in nature. Optical properties of each specimen are calculated from its computed spectra of dielectric function, refractive index, extinction coefficient, normal incidence reflectivity, optical conductivity, optical absorption and energy loss function. Several calculated results have been compared with available experimental and other theoretical data.

Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: a substitution effect study based on density functional theory calculations.

PubMed

Zhong, Aimin; Zhang, Yuexing; Bian, Yongzhong

2010-11-01

The molecular structures, molecular orbitals, atomic charges, electronic absorption spectra, and infrared (IR) and Raman spectra of a series of substituted metal-free phthalocyanine compounds with four (1, 3, 5, 7) or eight (2, 4, 6, 8) methoxyl (1, 2, 5, 6) or methylthio groups (3, 4, 7, 8) on the nonperipheral (1-4) or peripheral positions (5-8) of the phthalocyanine ring are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The calculated structural parameters and simulated electronic absorption and IR spectra are compared with the X-ray crystallography structures and the experimentally observed electronic absorption and IR spectra of the similar molecules, and good agreement between the calculated and experimental results is found. The substitution of the methoxyl or methylthio groups at the nonperipheral positions of the phthalocyanine ring has obvious effects on the molecular structure and spectroscopic properties of the metal-free phthalocyanine. Nonperipheral substitution has a more significant influence than peripheral substitution. The substitution effect increases with an increase in the number of substituents. The methylthio group shows more significant influence than the methoxyl group, despite the stronger electron-donating property of the methoxyl group than the methylthio group. The octa-methylthio-substituted metal-free phthalocyanine compounds have nonplanar structures whose low-lying occupied molecular orbitals and electronic absorption spectra are significantly changed by the substituents. The present systematical study will be helpful for understanding the relationship between structures and properties in phthalocyanine compounds and designing phthalocyanines with typical properties. Copyright © 2010 Elsevier Inc. All rights reserved.

Electronic structure and properties of lanthanum

NASA Astrophysics Data System (ADS)

Nixon, Lane; Papaconstantopoulos, Dimitrios

2008-03-01

The total energy and electronic structure of lanthanum have been calculated in the bcc, fcc, hcp and dhcp structures for pressures up to 50 GPa. The full potential linearized-augmented-planewave method was used with both the local-density and general-gradient approximations. The correct phase ordering has been found, with lattice parameters and bulk moduli in good agreement with experimental data. The GGA method shows excellent agreement overall while the LDA results show larger discrepancies. The calculated strain energies for the fcc and bcc structures demonstrate the respective stable and unstable configurations at ambient conditions. The calculated superconductivity properties under pressure for the fcc structure are also found to agree well with measurements. Both LDA and GGA, with minor differences, reproduce well the experimental results for Tc.

First-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound

NASA Astrophysics Data System (ADS)

Paliwal, U.; Joshi, K. B.

2018-05-01

In this work the first-principles study of structural and electronic properties of Be0.25Zn0.75S mixed compound is presented. The calculations are performed applying the QUANTUM ESPRESSO code utilizing the Perdew, Becke, Ernzerhof generalized gradient approximation in the framework of density functional theory. Adopting standard optimization strategy, the ground state equilibrium lattice constant and bulk modulus are calculated. After settling the structure the electronic band structure, bandgap and static dielectric constant are evaluated. In absence of any experimental work on this system our findings are compared with the available theoretical calculations which are found to follow well anticipated general trends.

Self-interaction corrected LDA + U investigations of BiFeO3 properties: plane-wave pseudopotential method

NASA Astrophysics Data System (ADS)

Yaakob, M. K.; Taib, M. F. M.; Lu, L.; Hassan, O. H.; Yahya, M. Z. A.

2015-11-01

The structural, electronic, elastic, and optical properties of BiFeO3 were investigated using the first-principles calculation based on the local density approximation plus U (LDA + U) method in the frame of plane-wave pseudopotential density functional theory. The application of self-interaction corrected LDA + U method improved the accuracy of the calculated properties. Results of structural, electronic, elastic, and optical properties of BiFeO3, calculated using the LDA + U method were in good agreement with other calculation and experimental data; the optimized choice of on-site Coulomb repulsion U was 3 eV for the treatment of strong electronic localized Fe 3d electrons. Based on the calculated band structure and density of states, the on-site Coulomb repulsion U had a significant effect on the hybridized O 2p and Fe 3d states at the valence and the conduction band. Moreover, the elastic stiffness tensor, the longitudinal and shear wave velocities, bulk modulus, Poisson’s ratio, and the Debye temperature were calculated for U = 0, 3, and 6 eV. The elastic stiffness tensor, bulk modulus, sound velocities, and Debye temperature of BiFeO3 consistently decreased with the increase of the U value.

Ideal gas thermodynamic properties for the phenyl, phenoxy, and o-biphenyl radicals

NASA Technical Reports Server (NTRS)

Burcat, A.; Zeleznik, F. J.; Mcbride, B. J.

1985-01-01

Ideal gas thermodynamic properties of the phenyl and o-biphenyl radicals, their deuterated analogs and the phenoxy radical were calculated to 5000 K using estimated vibrational frequencies and structures. The ideal gas thermodynamic properties of benzene, biphenyl, their deuterated analogs and phenyl were also calculated.

The Band Structure of Polymers: Its Calculation and Interpretation. Part 3. Interpretation.

ERIC Educational Resources Information Center

Duke, B. J.; O'Leary, Brian

1988-01-01

In this article, the third part of a series, the results of ab initio polymer calculations presented in part 2 are discussed. The electronic structure of polymers, symmetry properties of band structure, and generalizations are presented. (CW)

Electronic structure and optical properties of Si, Ge and diamond in the lonsdaleite phase.

PubMed

De, Amrit; Pryor, Craig E

2014-01-29

Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the lonsdaleite (hexagonal diamond) phase using a transferable model empirical pseudopotential method with spin–orbit interactions. We calculate their band structures and extract various relevant parameters. Differences between the cubic and hexagonal phases are highlighted by comparing their densities of states. While diamond and Si remain indirect gap semiconductors in the lonsdaleite phase, Ge transforms into a direct gap semiconductor with a much smaller bandgap. We also calculate complex dielectric functions for different optical polarizations and find strong optical anisotropy. We further provide expansion parameters for the dielectric functions in terms of Lorentz oscillators.

Brownian dynamics of sterically-stabilized colloidal suspensions

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

TeGrotenhuis, W.E.; Radke, C.J.; Denn, M.M.

1994-02-01

One application where microstructure plays a critical role is in the production of specialty ceramics, where colloidal suspensions act as precursors; here the microstructure influences the structural, thermal, optical and electrical properties of the ceramic products. Using Brownian dynamics, equilibrium and dynamic properties are calculated for colloidal suspensions that are stabilized through the Milner, Witten and Cates (1988) steric potential. Results are reported for osmotic pressures, radial distributions functions, static structure factors, and self-diffusion coefficients. The sterically-stabilized systems are also approximated by equivalent hard spheres, with good agreement for osmotic pressure and long-range structure. The suitability of the potential tomore » model the behavior of a real system is explored by comparing static structure factors calculated from Brownian dynamics simulations to those measured using SANS. Finally, the effects of Hamaker and hydrodynamic forces on calculated properties are investigated.« less

Structural and electronic properties of high pressure phases of lead chalcogenides

NASA Astrophysics Data System (ADS)

Petersen, John; Scolfaro, Luisa; Myers, Thomas

2012-10-01

Lead chalcogenides, most notably PbTe and PbSe, have become an active area of research due to their thermoelectric properties. The high figure of merit (ZT) of these materials has brought much attention to them, due to their ability to convert waste heat into electricity. Variation in synthesis conditions gives rise to a need for analysis of structural and thermoelectric properties of these materials at different pressures. In addition to the NaCl structure at ambient conditions, lead chalcogenides have a dynamic orthorhombic (Pnma) intermediate phase and a higher pressure yet stable CsCl phase. By altering the lattice constant, we simulate the application of external pressure; this has notable effects on ground state total energy, band gap, and structural phase. Using the General Gradient Approximation (GGA) in Density Functional Theory (DFT), we calculate the phase transition pressures by finding the differences in enthalpy from total energy calculations. For each phase, elastic constants, bulk modulus, shear modulus, Young's modulus, and hardness are calculated, using two different approaches. In addition to structural properties, we analyze the band structure and density of states at varying pressures, paying special note to thermoelectric implications.

Minimization of Poisson’s ratio in anti-tetra-chiral two-phase structure

NASA Astrophysics Data System (ADS)

Idczak, E.; Strek, T.

2017-10-01

One of the most important goal of modern material science is designing structures which exhibit appropriate properties. These properties can be obtained by optimization methods which often use numerical calculations e.g. finite element method (FEM). This paper shows the results of topological optimization which is used to obtain the greatest possible negative Poisson’s ratio of the two-phase composite. The shape is anti-tetra-chiral two-dimensional unit cell of the whole lattice structure which has negative Poisson’s ratio when it is built of one solid material. Two phase used in optimization are two solid materials with positive Poisson’s ratio and Young’s modulus. Distribution of reinforcement hard material inside soft matrix material in anti-tetra-chiral domain influenced mechanical properties of structure. The calculations shows that the resultant structure has negative Poisson’s ratio even eight times smaller than homogenous anti-tetra chiral structure made of classic one material. In the analysis FEM is connected with algorithm Method of Moving Asymptote (MMA). The results of materials’ properties parameters are described and calculated by means of shape interpolation scheme - Solid Isotropic Material with Penalization (SIMP) method.

Structural, stability, and vibrational properties of BinPm clusters

NASA Astrophysics Data System (ADS)

Shen, Wanting; Han, Lihong; Liang, Dan; Zhang, Chunfang; Ruge, Quhe; Wang, Shumin; Lu, Pengfei

2018-04-01

An in-depth investigation is performed on stability mechanisms, electronic and optical properties of III-V semiconductor vapor phases clusters. First principles electronic structure calculations of CAM-B3LYP are performed on neutral BinPm (n + m ≤ 14) clusters. The geometrical evolution of all stable structures remains amorphous as the clusters size increases. Binding energies (BEs), energy gains and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps confirm that all four-atom structures of BinPm clusters have more stable optical properties. Orbitals composition and vibrational spectra of stable clusters are analyzed. Our calculations will contribute to the study of diluted bismuth alloys and compounds.

FP-LAPW calculations of equation of state and elastic properties of α and β phases of tungsten carbide at high pressure

NASA Astrophysics Data System (ADS)

Mishra, Vinayak; Chaturvedi, Shashank

2013-03-01

Tungsten carbide is used in high pressure devices therefore knowledge of its elastic properties and their pressure dependence is of utmost practical importance. In this paper we present first principles results of equation of state and elastic properties of α and β phases of tungsten carbide and compare our results with the available reported experimental results. These calculations have been performed using the FPLAPW method within the framework of density functional theory. Enthalpies of α and β phases of WC have been compared up to 350 GPa to investigate possibility of structural transformation. Density-dependent Grüneisen parameter has been deduced from P-V isotherm using the well-known Slater's formula. High pressure elastic constants of α and β phases of WC have been calculated by applying various distortions to the original crystal structure. The elastic properties such as bulk, shear and Young's moduli have been derived from the calculated elastic constants. Pressure-dependent longitudinal velocity, shear velocity, Debye temperature and melting temperature have been deduced from the elastic properties. These calculated properties are in good agreement with the available experimental results.

The optical spectrum of ternary alloy BBi1-xAsx

NASA Astrophysics Data System (ADS)

Yalcin, Battal G.; Aslan, M.; Ozcan, M. H.; Rahnamaye Aliabad, H. A.

2016-06-01

Among the III-V semiconductors, boron BBi and BAs as well as their alloys have attracted both scientific and technological interest in recent years. We present a calculation of the structural, electronic and optical properties of ternary alloy BBi1-xAsx by means of the WIEN2k software package. The exchange-correlation potential is treated by the generalized gradient approximation (GGA) within the schema of Wu and Cohen. Also, we have used the modified Becke-Johnson (mBJ) formalism to improve the band gap results. All the calculations have been performed after geometry optimization. In this study, we have investigated structural properties such as the lattice constant (a0), bulk modulus (B0) and its pressure derivative (B‧), and calculated the electronic band structures of the studied materials. Accurate calculation of linear optical properties, such as real (ɛ 1) and imaginary (ɛ 2) dielectric functions, reflectivity (R), electron energy loss spectrum, absorption coefficient (α), refractive index (n) and sum rule (Neff) are investigated. Our obtained results for studied binary compounds, BBi and BAs, fairly coincide with other theoretical calculations and experimental measurements. According to the best of our knowledge, no experimental or theoretical data are presently available for the studied ternary alloy BBi1-xAsx (0 < x < 1). The role of electronic band structure calculation with regards to the linear optical properties of BBi1-xAsx is discussed. The effect of the spin-orbit interaction (SOI) is also investigated and found to be quite small.

Structural, elastic and electronic properties of typical NdMgT4 (T = Co, Ni, Cu) alloys from ab initio calculation

NASA Astrophysics Data System (ADS)

Wang, Na; Zhang, Wei-bing; Tang, Bi-yu; Gao, Hai-Tao; He, En-jie; Wang, Lei

2018-07-01

The crystal structure, elastic and magnetic properties of important ternary Mg-based alloys NdMgT4 (T = Co, Ni, Cu) have been studied using reliable ab initio calculations. Both cohesive energy and charge density difference suggest that three alloys have good structural stability with the order: NdMgCo4 > NdMgNi4 > NdMgCu4. It shows that NdMgCo4 alloy has magnetic moments with the Co atoms being the main contribution, which is also in agreement with the calculated electronic structures. We find that NdMgT4 (T = Co, Ni, Cu) alloys are all ductile materials with bulk-to-shear modulus (B/G) values higher than 1.75. The trends of calculated values for the shear moduli Cs and C44 are consistent with that of shear modulus G and young's modulus E, proving that NdMgT4 (T = Co, Ni, Cu) alloys exhibit good plasticity with the trend: NdMgNi4 > NdMgCu4 > NdMgCo4. These calculated results give the basis guidance for the design of rare earth-magnesium-transition metal (R-Mg-T) alloys with improved mechanical properties.

First principles investigation of structural, vibrational and thermal properties of black and blue phosphorene

NASA Astrophysics Data System (ADS)

Arif Khalil, R. M.; Ahmad, Javed; Rana, Anwar Manzoor; Bukhari, Syed Hamad; Tufiq Jamil, M.; Tehreem, Tuba; Nissar, Umair

2018-05-01

In this investigation, structural, dynamical and thermal properties of black and blue phosphorene (P) are presented through the first principles calculations based on the density functional theory (DFT). These DFT calculations depict that due to the approximately same values of ground state energy at zero Kelvin and Helmholtz free energy at room-temperature, it is expected that both structures can coexist at transition temperature. Lattice dynamics of both phases were investigated by using the finite displacement supercell approach. It is noticed on the basis of harmonic approximation thermodynamic calculations that the blue phase is thermodynamically more stable than the black phase above 155 K.

DFT calculations of electronic and optical properties of SrS with LDA, GGA and mGGA functionals

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

Sharma, Shatendra, E-mail: shatendra@gmai.com; Sharma, Jyotsna; Sharma, Yogita

2016-05-06

The theoretical investigations of electronic and optical properties of SrS are made using the first principle DFT calculations. The calculations are performed for the local-density approximation (LDA), generalized gradient approximation (GGA) and for an alternative form of GGA i.e. metaGGA for both rock salt type (B1, Fm3m) and cesium chloride (B2, Pm3m) structures. The band structure, density of states and optical spectra are calculated under various available functional. The calculations with LDA and GGA functional underestimate the values of band gaps with all functional, however the values with mGGA show reasonably good agreement with experimental and those calculated by usingmore » other methods.« less

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.

Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids.

PubMed

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2015-06-18

We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

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.

Strong Solvent Effects on the Nonlinear Optical Properties of Z and E isomers from Azo-Enaminone Derivatives.

PubMed

Machado, Daniel Francisco Scalabrini; Lopes, Thiago O; Lima, Igo Torres; da Silva Filho, Demetrio Antonio; de Oliveira, Heibbe Cristhian Benedito

2016-07-01

We calculated the nonlinear optical properties of 24 azo-enaminone derivatives, incorporating solvent effects on their geometric and elec-tronic structure, to assess the impact of the environment on these properties. Namely, we incorporated chloroform, tetrahydrofuran, acetone, ethanol, methanol, dimethyl sulfoxide on our calculations and compared our results incorporating solvent effects with our gas phase calculations. To account for the electron correlation effects on NLO properties, the calculations were performed at MP2/6-31G(p)//MP2/6-31G(d) level set. The Polarizable Continuum Model (PCM) was used to simulate the presence of the solvent. The exponents of p extra functions added to heavy atoms were obtained, imposing the maximization of the first hyperpolarizability. Two structural configurations (Z and E) of azo-enaminones were investigated to assess the isomeric effects of the electric properties. Our results show that both solvent polarity and relative strength of the donor groups have significant impact on the electric properties, but more strikingly on the first hyperpolarizability β.

A polymer dataset for accelerated property prediction and design

DOE PAGES

Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Kim, Chiho; ...

2016-03-01

Emerging computation- and data-driven approaches are particularly useful for rationally designing materials with targeted properties. Generally, these approaches rely on identifying structure-property relationships by learning from a dataset of sufficiently large number of relevant materials. The learned information can then be used to predict the properties of materials not already in the dataset, thus accelerating the materials design. Herein, we develop a dataset of 1,073 polymers and related materials and make it available at http://khazana.uconn.edu/. This dataset is uniformly prepared using first-principles calculations with structures obtained either from other sources or by using structure search methods. Because the immediate targetmore » of this work is to assist the design of high dielectric constant polymers, it is initially designed to include the optimized structures, atomization energies, band gaps, and dielectric constants. As a result, it will be progressively expanded by accumulating new materials and including additional properties calculated for the optimized structures provided.« less

Effect of oxygen vacancies on the electronic and optical properties of tungsten oxide from first principles calculations

NASA Astrophysics Data System (ADS)

Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.; Ramana, Chintalapalle V.

2016-12-01

In this work, we investigated theoretically the role of oxygen vacancies on the electronic and optical properties of cubic, γ-monoclinic, and tetragonal phases of tungsten oxide (WO3) thin films. Following the examination of structural properties and stability of the bulk tungsten oxide polymorphs, we analyzed band structures and optical properties, applying density functional theory (DFT) and GW (Green's (G) function approximation with screened Coulomb interaction (W)) methods. Careful benchmarking of calculated band gaps demonstrated the importance of using a range-separated functional, where results for the pristine room temperature γ-monoclinic structure indicated agreement with experiment. Further, modulation of the band gap for WO3 structures with oxygen vacancies was quantified. Dielectric functions for cubic WO3, calculated at both the single-particle, essentially time-dependent DFT, as well as many-body GW-Bethe-Salpeter equation levels, indicated agreement with experimental data for pristine WO3. Interestingly, we found that introducing oxygen vacancies caused appearance of lower energy absorptions. A smaller refractive index was indicated in the defective WO3 structures. These predictions could lead to further experiments aimed at tuning the optical properties of WO3 by introducing oxygen vacancies, particularly for the lower energy spectral region.

Thermodynamical study of boron doped CeX{sub 3} (X=Pd, Rh)

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

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

2016-05-06

The structural, electronic, thermal, and optical properties of cubic non magnetic CeX{sub 3}(X=Pd, Rh) compounds which crystallize in the Au{sub 3}Cu structure have been studied using the projected augmented wave (PAW) method within the density functional theory (DFT) with generalized gradient approximation (GGA) for exchange correlation potential. In this paper we have calculated the band structure which are interpreted using the density of states. The optical properties such as extinction coefficients clearly illustrate the changes in CeX{sub 3} due to intercalation of boron. Lattice instability is observed in CePd{sub 3}B from the calculated dynamical properties.

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.

An ab-initio study of mechanical, dynamical and electronic properties of MgEu intermetallic

NASA Astrophysics Data System (ADS)

Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.

2018-04-01

The theoretical investigation on the mechanical, dynamical and electronic properties of MgEu in CsCl-type structure has been carried out through the ab-initio calculations within the framework of the density functional theory and the density functional perturbation theory. For the purpose, Vienna Ab initio Simulation Package and Phonopy packages were used. Our calculated ground-state properties of MgEu are in good agreement with other available results. Our computed elastic constants and phonon spectrum results suggest that MgEu is mechanically and dynamically stable up to 5 GPa. The thermodynamic quantities as a function of temperatures are also reported and discussed. The band structure, density of states and charge density also calculated to understand the electronic properties of MgEu.

Structural stability, elastic and thermodynamic properties of Au-Cu alloys from first-principles calculations

NASA Astrophysics Data System (ADS)

Kong, Ge-Xing; Ma, Xiao-Juan; Liu, Qi-Jun; Li, Yong; Liu, Zheng-Tang

2018-03-01

Using first-principles calculations method based on density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) implementation of the generalized gradient approximation (GGA), we investigate the structural, elastic and thermodynamic properties of gold-copper intermetallic compounds (Au-Cu ICs). The calculated lattice parameters are in excellent agreement with experimental data. The elastic constants show that all the investigated Au-Cu alloys are mechanically stable. Elastic properties, including the shear modulus, Young's modulus, Poisson's ratio and Pugh's indicator, of the intermetallic compounds are evaluated and discussed, with special attention to the remarkable anisotropy displayed by Au-Cu ICs. Thermodynamic and transport properties including the Debye temperature, thermal conductivity and melting point are predicted from the averaged sound velocity and elastic moduli, using semi-empirical formulas.

Molecular dynamics study of lipid bilayers modeling the plasma membranes of mouse hepatocytes and hepatomas.

PubMed

Andoh, Yoshimichi; Aoki, Noriyuki; Okazaki, Susumu

2016-02-28

Molecular dynamics (MD) calculations of lipid bilayers modeling the plasma membranes of normal mouse hepatocytes and hepatomas in water have been performed under physiological isothermal-isobaric conditions (310.15 K and 1 atm). The changes in the membrane properties induced by hepatic canceration were investigated and were compared with previous MD calculations included in our previous study of the changes in membrane properties induced by murine thymic canceration. The calculated model membranes for normal hepatocytes and hepatomas comprised 23 and 24 kinds of lipids, respectively. These included phosphatidylcholine, phosphatidylethanolamine, phosphatidylserine, phosphatidylinositol, sphingomyelin, lysophospholipids, and cholesterol. We referred to previously published experimental values for the mole fraction of the lipids adopted in the present calculations. The calculated structural and dynamic properties of the membranes such as lateral structure, order parameters, lateral self-diffusion constants, and rotational correlation times all showed that hepatic canceration causes plasma membranes to become more ordered laterally and less fluid. Interestingly, this finding contrasts with the less ordered structure and increased fluidity of plasma membranes induced by thymic canceration observed in our previous MD study.

Molecular dynamics study of lipid bilayers modeling the plasma membranes of mouse hepatocytes and hepatomas

NASA Astrophysics Data System (ADS)

Andoh, Yoshimichi; Aoki, Noriyuki; Okazaki, Susumu

2016-02-01

Molecular dynamics (MD) calculations of lipid bilayers modeling the plasma membranes of normal mouse hepatocytes and hepatomas in water have been performed under physiological isothermal-isobaric conditions (310.15 K and 1 atm). The changes in the membrane properties induced by hepatic canceration were investigated and were compared with previous MD calculations included in our previous study of the changes in membrane properties induced by murine thymic canceration. The calculated model membranes for normal hepatocytes and hepatomas comprised 23 and 24 kinds of lipids, respectively. These included phosphatidylcholine, phosphatidylethanolamine, phosphatidylserine, phosphatidylinositol, sphingomyelin, lysophospholipids, and cholesterol. We referred to previously published experimental values for the mole fraction of the lipids adopted in the present calculations. The calculated structural and dynamic properties of the membranes such as lateral structure, order parameters, lateral self-diffusion constants, and rotational correlation times all showed that hepatic canceration causes plasma membranes to become more ordered laterally and less fluid. Interestingly, this finding contrasts with the less ordered structure and increased fluidity of plasma membranes induced by thymic canceration observed in our previous MD study.

First principles investigation of structural, mechanical, dynamical and thermodynamic properties of AgMg under pressure

NASA Astrophysics Data System (ADS)

Cui, Rong Hua; Chao Dong, Zheng; Gui Zhong, Chong

2017-12-01

The effects of pressure on the structural, mechanical, dynamical and thermodynamic properties of AgMg have been investigated using first principles based on density functional theory. The optimized lattice constants agree well with previous experimental and theoretical results. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and Debye temperature under pressures were calculated. The calculated results of Cauchy pressure and B/G ratio indicate that AgMg shows ductile nature. Phonon dispersion curves suggest the dynamical stability of AgMg. The pressure dependent behavior of thermodynamic properties are calculated, the Helmholtz free energy and internal energy increase with increase of pressure, while entropy and heat capacity decrease.

Mechanical and thermodynamic properties of AlX (X = N, P, As) compounds

NASA Astrophysics Data System (ADS)

Xu, Lifang; Bu, Wei

2017-09-01

The Vickers hardness of various AlX (X = N, P, As) compound polymorphs were calculated with the bond resistance model. Thermodynamic properties, such as vibrational entropy, constant volume specific heat and Debye temperatures, were calculated using phonon dispersion relations and phonon density of states (DOS). The calculated values are in good agreement with the previous experimental and theoretical data. For the same structure of AlX (X = N, P, As) compounds, their hardness and Debye temperatures both decrease with the X atomic number. The wurtzite (wz) and zincblende (zb) structures of the same compounds AlX share an almost identical hardness, but have different Debye temperatures. The difference between wz and zb structures increases as the atomic number of X increases. The thermodynamic properties reveal that the constant volume specific heat approaches the Dulong-Petit rule at high temperatures.

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.

Thermal, electronic and ductile properties of lead-chalcogenides under pressure.

PubMed

Gupta, Dinesh C; Bhat, Idris Hamid

2013-09-01

Fully relativistic pseudo-potential ab-initio calculations have been performed to investigate the high pressure phase transition, elastic and electronic properties of lead-chalcogenides including the less known lead polonium. The calculated ground state parameters, for the rock-salt structure show good agreement with the experimental data. PbS, PbSe, PbTe and PbPo undergo a first-order phase transition from rock-salt to CsCl structure at 19.4, 15.5, 11.5 and 7.3 GPa, respectively. The elastic properties have also been calculated. The calculations successfully predicted the location of the band gap at L-point of Brillouin zone and the band gap for each material at ambient pressure. It is observed that unlike other lead-chalcogenides, PbPo is semi-metal at ambient pressure. The pressure variation of the energy gap indicates that these materials metalize under pressure. The electronic structures of these materials have been computed in parent as well as in high pressure B2 phase.

Ab initio study of structural and mechanical property of solid molecular hydrogens

NASA Astrophysics Data System (ADS)

Ye, Yingting; Yang, Li; Yang, Tianle; Nie, Jinlan; Peng, Shuming; Long, Xinggui; Zu, Xiaotao; Du, Jincheng

2015-06-01

Ab initio calculations based on density functional theory (DFT) were performed to investigate the structural and the elastic properties of solid molecular hydrogens (H2). The influence of molecular axes of H2 on structural relative stabilities of hexagonal close-packed (hcp) and face-centered cubic (fcc) structured hydrogen molecular crystals were systematically investigated. Our results indicate that for hcp structures, disordered hydrogen molecule structure is more stable, while for fcc structures, Pa3 hydrogen molecular crystal is most stable. The cohesive energy of fcc H2 crystal was found to be lower than hcp. The mechanical properties of fcc and hcp hydrogen molecular crystals were obtained, with results consistent with previous theoretical calculations. In addition, the effects of zero point energy (ZPE) and van der Waals (vdW) correction on the cohesive energy and the stability of hydrogen molecular crystals were systematically studied and discussed.

Structural, electronic and magnetic properties of chevron-type graphene, BN and BC2N nanoribbons

NASA Astrophysics Data System (ADS)

Guerra, T.; Azevedo, S.; Kaschny, J. R.

2017-04-01

Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC2N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities of the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons.

Comparative study of the pentamodal property of four potential pentamode microstructures

NASA Astrophysics Data System (ADS)

Huang, Yan; Lu, Xuegang; Liang, Gongying; Xu, Zhuo

2017-03-01

In this paper, a numerical comparative study is presented on the pentamodal property of four potential pentamode microstructures (three based on simple cubic and one on body-centered cubic structures) based on phonon band calculations. The finite-element method is employed to calculate the band structures, and the two essential factors of the ratio of bulk modulus B to shear modulus G and the single-mode band gap (SBG) are analyzed to quantitatively evaluate the pentamodal property. The results show that all four structures possess a higher B/G ratio than traditional materials. One of the simple cubic structures exhibits the incomplete SBG, while the three other structures exhibit complete SBG to decouple the compression and shear waves in all propagation directions. Further parametric analyses are presented investigating the effects of geometrical and material parameters on the pentamodal property of these structures. This study provides guidelines for the future design of novel pentamode microstructures possessing a high B/G ratio and a low-frequency broadband SBG.

Structural, elastic, electronic and dynamical properties of OsB and ReB: Density functional calculations

NASA Astrophysics Data System (ADS)

Li, Yanling; Zeng, Zhi; Lin, Haiqing

2010-06-01

The structural, elastic, electronic and dynamical properties of ReB and OsB are investigated by first-principles calculations based on density functional theory. It turns out that ReB and OsB are metallic ultra-incompressible solids with small elastic anisotropy and high hardness. The change of c/ a ratio in OsB indicates that there is a structural phase transition at about 31 GPa. Phonon spectra calculations show that both OsB and ReB are stable dynamically and there are abnormal phonon dispersions along special directions in Brillouin zone. OsB and ReB do not show superconductivity due to very weak electron-phonon interactions in them.

Phonon vibrational frequencies of all single-wall carbon nanotubes at the lambda point: reduced matrix calculations.

PubMed

Wang, Yufang; Wu, Yanzhao; Feng, Min; Wang, Hui; Jin, Qinghua; Ding, Datong; Cao, Xuewei

2008-12-01

With a simple method-the reduced matrix method, we simplified the calculation of the phonon vibrational frequencies according to SWNTs structure and their phonon symmetric property and got the dispersion properties of all SWNTs at Gamma point in Brillouin zone, whose diameters lie between 0.6 and 2.5 nm. The calculating time is shrunk about 2-4 orders. A series of the dependent relationships between the diameters of SWNTs and the frequencies of Raman and IR active modes are given. Several fine structures including "glazed tile" structures in omega approximately d figures are found, which might predict a certain macro-quantum phenomenon of the phonons in SWNTs.

First principle study of transport properties of a graphene nano structure

NASA Astrophysics Data System (ADS)

Kumar, Naveen; Sharma, Munish; Sharma, Jyoti Dhar; Ahluwalia, P. K.

2013-06-01

The first principle quantum transport calculations have been performed for graphene using Tran SIESTA which calculates transport properties using nonequilibrium Green's function method in conjunction with density-functional theory. Transmission functions, electron density of states and current-voltage characteristic have been calculated for a graphene nano structure using graphene electrodes. Transmission function, density of states and projected density of states show a discrete band structure which varies with applied voltage. The value of current is very low for applied voltage between 0.0 V to 5.0 V and lies in the range of pico ampere. In the V-I characteristic current shows non-linear fluctuating pattern with increase in voltage.

Unexpected Ground-State Structure and Mechanical Properties of Ir₂Zr Intermetallic Compound.

PubMed

Zhang, Meiguang; Cao, Rui; Zhao, Meijie; Du, Juan; Cheng, Ke

2018-01-10

Using an unbiased structure searching method, a new orthorhombic Cmmm structure consisting of ZrIr 12 polyhedron building blocks is predicted to be the thermodynamic ground-state of stoichiometric intermetallic Ir₂Zr in Ir-Zr systems. The formation enthalpy of the Cmmm structure is considerably lower than that of the previously synthesized Cu₂Mg-type phase, by ~107 meV/atom, as demonstrated by the calculation of formation enthalpy. Meanwhile, the phonon dispersion calculations further confirmed the dynamical stability of Cmmm phase under ambient conditions. The mechanical properties, including elastic stability, rigidity, and incompressibility, as well as the elastic anisotropy of Cmmm -Ir₂Zr intermetallic, have thus been fully determined. It is found that the predicted Cmmm phase exhibits nearly elastic isotropic and great resistance to shear deformations within the (100) crystal plane. Evidence of atomic bonding related to the structural stability for Ir₂Zr were manifested by calculations of the electronic structures.

Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations.

PubMed

Deng, Lu; Du, Jincheng

2018-01-14

Borosilicate glasses form an important glass forming system in both glass science and technologies. The structure and property changes of borosilicate glasses as a function of thermal history in terms of cooling rate during glass formation and simulation system sizes used in classical molecular dynamics (MD) simulation were investigated with recently developed composition dependent partial charge potentials. Short and medium range structural features such as boron coordination, Si and B Q n distributions, and ring size distributions were analyzed to elucidate the effects of cooling rate and simulation system size on these structure features and selected glass properties such as glass transition temperature, vibration density of states, and mechanical properties. Neutron structure factors, neutron broadened pair distribution functions, and vibrational density of states were calculated and compared with results from experiments as well as ab initio calculations to validate the structure models. The results clearly indicate that both cooling rate and system size play an important role on the structures of these glasses, mainly by affecting the 3 B and 4 B distributions and consequently properties of the glasses. It was also found that different structure features and properties converge at different sizes or cooling rates; thus convergence tests are needed in simulations of the borosilicate glasses depending on the targeted properties. The results also shed light on the complex thermal history dependence on structure and properties in borosilicate glasses and the protocols in MD simulations of these and other glass materials.

Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Deng, Lu; Du, Jincheng

2018-01-01

Borosilicate glasses form an important glass forming system in both glass science and technologies. The structure and property changes of borosilicate glasses as a function of thermal history in terms of cooling rate during glass formation and simulation system sizes used in classical molecular dynamics (MD) simulation were investigated with recently developed composition dependent partial charge potentials. Short and medium range structural features such as boron coordination, Si and B Qn distributions, and ring size distributions were analyzed to elucidate the effects of cooling rate and simulation system size on these structure features and selected glass properties such as glass transition temperature, vibration density of states, and mechanical properties. Neutron structure factors, neutron broadened pair distribution functions, and vibrational density of states were calculated and compared with results from experiments as well as ab initio calculations to validate the structure models. The results clearly indicate that both cooling rate and system size play an important role on the structures of these glasses, mainly by affecting the 3B and 4B distributions and consequently properties of the glasses. It was also found that different structure features and properties converge at different sizes or cooling rates; thus convergence tests are needed in simulations of the borosilicate glasses depending on the targeted properties. The results also shed light on the complex thermal history dependence on structure and properties in borosilicate glasses and the protocols in MD simulations of these and other glass materials.

Numerical study of the defect adamantine compound CuGaGeSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Zhang, Xianzhou; Lu, Hai; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect adamantine compound CuGaGeSe4 in ? structure are systematically investigated using first-principles calculations. Through detailed calculation and comparison, we obtain three independent atomic arrangements and predict the most stable atomic arrangement according to the lattice constants and enthalpy formation energies. The elastic constants are calculated, which can be used to predict the axial thermal expansion coefficients accurately. The optical properties of compound CuGaGeSe4, including the dielectric function, refractive index and absorption spectrum, are depicted for a more intuitive understanding. Our calculated zero-frequency limits ɛ1(0) and n(0) are very close to the other theoretical values, which proves that our calculations are reliable.

Thermoelectric properties of AgSbTe₂ from first-principles calculations

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

Rezaei, Nafiseh; Akbarzadeh, Hadi; Hashemifar, S. Javad, E-mail: hashemifar@cc.iut.ac.ir

2014-09-14

The structural, electronic, and transport properties of AgSbTe₂ are studied by using full-relativistic first-principles electronic structure calculation and semiclassical description of transport parameters. The results indicate that, within various exchange-correlation functionals, the cubic Fd3⁻m and trigonal R3⁻m structures of AgSbTe₂ are more stable than two other considered structures. The computed Seebeck coefficients at different values of the band gap and carrier concentration are accurately compared with the available experimental data to speculate a band gap of about 0.1–0.35 eV for AgSbTe₂ compound, in agreement with our calculated electronic structure within the hybrid HSE (Heyd-Scuseria-Ernzerhof) functional. By calculating the semiclassical Seebeckmore » coefficient, electrical conductivity, and electronic part of thermal conductivity, we present the theoretical upper limit of the thermoelectric figure of merit of AgSbTe₂ as a function of temperature and carrier concentration.« less

Experiment and density functional theory analyses of GdTaO4 single crystal

NASA Astrophysics Data System (ADS)

Ding, Shoujun; Kinross, Ashlie; Wang, Xiaofei; Yang, Huajun; Zhang, Qingli; Liu, Wenpeng; Sun, Dunlu

2018-05-01

GdTaO4 is a type of excellent materials that can be used as scintillation, laser matrix as well as self-activated phosphor has generated significant interest. Whereas its band structure, electronic structure and optical properties are still need elucidation. To solve this intriguing problem, high-quality GdTaO4 single crystal (M-type) was grown successfully using Czochralski method. Its structure as well as optical properties was determined in experiment. Moreover, a systematic theoretical calculation based on the density function theory methods were performed on M-type and M‧-type GdTaO4 and their band structure, density of state as well as optical properties were obtained. Combine with the performed experiment results, the calculated results were proved with high reliability. Hence, the calculated results obtained in this work could provide a deep understanding of GdTaO4 material, which also useful for the further investigation on GdTaO4 material.

Density functional theory determination of structural and electronic properties of struvite.

PubMed

Romanowski, Zbigniew; Kempisty, Paweł; Prywer, Jolanta; Krukowski, Stanisław; Torzewska, Agnieszka

2010-07-29

Crystallographic structure, total energy, electronic structure, and the most important elastic properties of struvite, NH(4)MgPO(4).6H(2)O, the main component of infectious urinary stones, are presented. The calculations were performed using ab initio full-electron calculations within the density functional theory-generalized gradient approximation (DFT-GGA) framework. The obtained crystallographic symmetry and the calculated lattice parameters and also the elastic constants are in good agreement with the experimental data. The elastic properties are essential for establishing an optimal response of urinary stones during shock-wave lithotripsy. The calculated electronic charge distribution confirms the layered structure of the struvite crystals. The polar character of the crystal, well-known from crystal growth experiments, was also confirmed by the magnitude of spontaneous polarization which was obtained from direct determination of the electrical dipole density. The calculated value of spontaneous polarization is equal to -8.8 microC cm(-2). This feature may play a key role in struvite crystallization, electrically binding the charged active impurities and other active species, and consequently determining urinary stone formation. We also present the results of our own experiment of the mineralization of struvite induced to growth by Proteus bacteria which are mainly isolated from infectious urinary stones.

Numerical study of the electronic structure, elastic and optical properties of defect quaternary semiconductor CuGaSnSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Lu, Hai; Zhang, Xianzhou; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect quaternary semiconductor CuGaSnSe4 in I 4 bar structure are systematically investigated using first-principles calculations. We summarize and discuss some of the studies on CuGaSnSe4 in partially ordered chalcopyrite structure and find that there are three atomic arrangements so far, but it is still uncertain which is the most stable. Through detailed simulation and comparison with the corresponding literature, we get three models and predict that M1 model should be the most stable. The band structure and optical properties of compound CuGaSnSe4, including dielectric constant, refractive index and absorption spectrum, are drawn for a more intuitive understanding. The elastic constants are also calculated, which not only prove that CuGaSnSe4 in I 4 bar structure is stable naturally but also help solve the problem of no data to accurately predict axial thermal expansion coefficients. The calculated values of the zero frequency dielectric constant and refractive index are comparable to those of the corresponding chalcopyrite structure but slightly larger.

Structural properties and magic structures in hydrogenated finite and infinite silicon nanowires

NASA Astrophysics Data System (ADS)

Zdetsis, A. D.; Koukaras, E. N.; Garoufalis, C. S.

2007-11-01

Unusual effects such as bending and "canting," related with the stability, have been identified by ab initio real-space calculations for hydrogenated silicon nanowires. We have examined in detail the electronic and structural properties of finite and infinite nanowires as a function of length (and width) and have developed stability and bending rules, demonstrating that "magic" wires do not bend. Reconstructed 2×1 nanowires are practically as stable as the magic ones. Our calculations are in good agreement with the experimental data of Ma et al. [Science 299, 1874 (2003).].

An ab initio study of the structure and atomic transport in bulk liquid Ag and its liquid-vapor interface

NASA Astrophysics Data System (ADS)

del Rio, Beatriz G.; González, David J.; González, Luis E.

2016-10-01

Several static and dynamic properties of bulk liquid Ag at a thermodynamic state near its triple point have been calculated by means of ab initio molecular dynamics simulations. The calculated static structure shows a very good agreement with the available experimental data. The dynamical structure reveals propagating excitations whose dispersion at long wavelengths is compatible with the experimental sound velocity. Results are also reported for other transport coefficients. Additional simulations have also been performed so as to study the structure of the free liquid surface. The calculated longitudinal ionic density profile shows an oscillatory behaviour, whose properties are analyzed through macroscopic and microscopic methods. The intrinsic X-ray reflectivity of the surface is predicted to show a layering peak associated to the interlayer distance.

Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations

NASA Astrophysics Data System (ADS)

Singh, Birender; Kumar, Pradeep

2017-05-01

In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.

Stability and superconducting properties of GaH5 at high pressure

NASA Astrophysics Data System (ADS)

Ning, Yan-Li; Yang, Wen-Hua; Zang, Qing-Jun; Lu, Wen-Cai

2017-11-01

Using genetic algorithm (GA) method combined with first-principles calculations, the structures, dynamical and thermodynamic stabilities of GaH5 were studied. The calculated results suggested that at the pressure range 150-400 GPa, the P21/m phase of GaH5 is the most favorable phase and dynamically stable, but thermodynamically it is unstable and can decompose into GaH3 and H2. The superconducting property of GaH5 was further calculated, and the predicted superconducting transformation temperature Tc of GaH5 P21/m phase is about 35.63 K at 250 GPa. Besides, we compared the GaH5 and GaH3 superconducting properties, and found that GaH3-Pm-3n structure has a larger DOS near Fermi level than GaH5-P21/m structure, which may be the main reason causing higher Tc of GaH3 than GaH5.

Molecular Modeling for Calculation of Mechanical Properties of Epoxies with Moisture Ingress

NASA Technical Reports Server (NTRS)

Clancy, Thomas C.; Frankland, Sarah J.; Hinkley, J. A.; Gates, T. S.

2009-01-01

Atomistic models of epoxy structures were built in order to assess the effect of crosslink degree, moisture content and temperature on the calculated properties of a typical representative generic epoxy. Each atomistic model had approximately 7000 atoms and was contained within a periodic boundary condition cell with edge lengths of about 4 nm. Four atomistic models were built with a range of crosslink degree and moisture content. Each of these structures was simulated at three temperatures: 300 K, 350 K, and 400 K. Elastic constants were calculated for these structures by monitoring the stress tensor as a function of applied strain deformations to the periodic boundary conditions. The mechanical properties showed reasonably consistent behavior with respect to these parameters. The moduli decreased with decreasing crosslink degree with increasing temperature. The moduli generally decreased with increasing moisture content, although this effect was not as consistent as that seen for temperature and crosslink degree.

First-Principles Calculations of Structural, Electronic and Optical Properties of Ternary Semiconductor Alloys ZAs x Sb1- x ( Z = B, Al, Ga, In)

NASA Astrophysics Data System (ADS)

Bounab, S.; Bentabet, A.; Bouhadda, Y.; Belgoumri, Gh.; Fenineche, N.

2017-08-01

We have investigated the structural and electronic properties of the BAs x Sb 1- x , AlAs x Sb 1- x , GaAs x Sb 1- x and InAs x Sb 1- x semiconductor alloys using first-principles calculations under the virtual crystal approximation within both the density functional perturbation theory and the pseudopotential approach. In addition the optical properties have been calculated by using empirical methods. The ground state properties such as lattice constants, both bulk modulus and derivative of bulk modulus, energy gap, refractive index and optical dielectric constant have been calculated and discussed. The obtained results are in reasonable agreement with numerous experimental and theoretical data. The compositional dependence of the lattice constant, bulk modulus, energy gap and effective mass of electrons for ternary alloys show deviations from Vegard's law where our results are in agreement with the available data in the literature.

Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

NASA Astrophysics Data System (ADS)

Carlesi, S.; Franchini, A.; Bortolani, V.; Martinelli, S.

1999-05-01

In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fcc structures allows us to prove that the transition from bcc to fcc structure is a first-order transition.

Deciphering chemical order/disorder and material properties at the single-atom level.

PubMed

Yang, Yongsoo; Chen, Chien-Chun; Scott, M C; Ophus, Colin; Xu, Rui; Pryor, Alan; Wu, Li; Sun, Fan; Theis, Wolfgang; Zhou, Jihan; Eisenbach, Markus; Kent, Paul R C; Sabirianov, Renat F; Zeng, Hao; Ercius, Peter; Miao, Jianwei

2017-02-01

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling 'real' materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily on average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. This work combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure-property relationships at the fundamental level.

Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations

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

Appalakondaiah, S.; Vaitheeswaran, G., E-mail: gvaithee@gmail.com; Lebègue, S.

The effects of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in the calculated structural properties with different corrections for treating van der Waals interactions to Density Functional Theory (DFT), as compared with standard DFT functionals. In particular, the calculated ground state lattice parameters, volume and bulk modulus obtained with Grimme's scheme, are found to agree well with experiments. The calculated vibrational frequencies demonstrate the dependence of the intra and inter-molecular interactions on FOX-7 under pressure. In addition, we also found a significant incrementmore » in the N–H...O hydrogen bond strength under compression. This is explained by the change in bond lengths between nitrogen, hydrogen, and oxygen atoms, as well as calculated IR spectra under pressure. Finally, the computed band gap is about 2.3 eV with generalized gradient approximation, and is enhanced to 5.1 eV with the GW approximation, which reveals the importance of performing quasiparticle calculations in high energy density materials.« less

Investigations of mechanical, electronic, and magnetic properties of non-magnetic MgTe and ferro-magnetic Mg0.75 TM 0.25Te (TM = Fe, Co, Ni): An ab-initio calculation

NASA Astrophysics Data System (ADS)

Q, Mahmood; S, M. Alay-e.-Abbas; I, Mahmood; Mahmood, Asif; N, A. Noor

2016-04-01

The mechanical, electronic and magnetic properties of non-magnetic MgTe and ferro-magnetic (FM) Mg0.75 TM 0.25Te (TM = Fe, Co, Ni) in the zinc-blende phase are studied by ab-initio calculations for the first time. We use the generalized gradient approximation functional for computing the structural stability, and mechanical properties, while the modified Becke and Johnson local (spin) density approximation (mBJLDA) is utilized for determining the electronic and magnetic properties. By comparing the energies of non-magnetic and FM calculations, we find that the compounds are stable in the FM phase, which is confirmed by their structural stabilities in terms of enthalpy of formation. Detailed descriptions of elastic properties of Mg0.75 TM 0.25Te alloys in the FM phase are also presented. For electronic properties, the spin-polarized electronic band structures and density of states are computed, showing that these compounds are direct bandgap materials with strong hybridizations of TM 3d states and Te p states. Further, the ferromagnetism is discussed in terms of the Zener free electron model, RKKY model and double exchange model. The charge density contours in the (110) plane are calculated to study bonding properties. The spin exchange splitting and crystal field splitting energies are also calculated. The distribution of electron spin density is employed in computing the magnetic moments appearing at the magnetic sites (Fe, Co, Ni), as well as at the non-magnetic sites (Mg, Te). It is found that the p-d hybridization causes not only magnetic moments on the magnetic sites but also induces negligibly small magnetic moments at the non-magnetic sites.

Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

NASA Astrophysics Data System (ADS)

Doi, Shotaro; Akai, Hisazumi

2014-03-01

Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

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.

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.

First principles study of structural, electronic and optical properties of polymorphic forms of Rb 2Te

NASA Astrophysics Data System (ADS)

Alay-e-Abbas, S. M.; Shaukat, A.

2011-05-01

First-principles density functional theory calculations have been performed for structural, electronic and optical properties of three polymorphic forms of rubidium telluride. Our calculations show that the sequence of pressure induced phase transitions for Rb 2Te is Fm3¯m → Pnma → P6 3/mmc which is governed by the coordination numbers of the anions. From our calculated low transition pressure value for the Fm3¯m phase to the Pnma phase transition of Rb 2Te, the experimentally observed meta-stability of Fm3¯m phase at ambient conditions seems reasonable. The electronic band structure has been calculated for all the three phases and the change in the energy band gap is discussed for the transitioning phases. The energy band gaps obtained for the three phases of Rb 2Te decrease on going from the meta-stable phase to the high-pressure phases. Total and partial density of states for the polymorphs of Rb 2Te has been computed to elucidate the contribution of various atomic states on the electronic band structure. Furthermore, optical properties for all the polymorphic forms have been presented in form of the complex dielectric function.

Structure-activity relationship of the ionic cocrystal: 5-amino-2-naphthalene sulfonate·ammonium ions for pharmaceutical applications

NASA Astrophysics Data System (ADS)

Sangeetha, M.; Mathammal, R.

2018-02-01

The ionic cocrystals of 5-amino-2-naphthalene sulfonate · ammonium ions (ANSA-ṡNH4+) were grown under slow evaporation method and examined in detail for pharmaceutical applications. The crystal structure and intermolecular interactions were studied from the single X-ray diffraction analysis and the Hirshfeld surfaces. The 2D fingerprint plots displayed the inter-contacts possible in the ionic crystal. Computational DFT method was established to determine the structural, physical and chemical properties. The molecular geometries obtained from the X-ray studies were compared with the optimized geometrical parameters calculated using DFT/6-31 + G(d,p) method. The band gap energy calculated from the UV-Visible spectral analysis and the HOMO-LUMO energy gap are compared. The theoretical UV-Visible calculations helped in determining the type of electronic transition taking place in the title molecule. The maximum absorption bands and transitions involved in the molecule represented the drug reaction possible. Non-linear optical properties were characterized from SHG efficiency measurements experimentally and the NLO parameters are also calculated from the optimized structure. The reactive sites within the molecule are detailed from the MEP surface maps. The molecular docking studies evident the structure-activity of the ionic cocrystal for anti-cancer drug property.

Vibrational and structural study of onopordopicrin based on the FTIR spectrum and DFT calculations.

PubMed

Chain, Fernando E; Romano, Elida; Leyton, Patricio; Paipa, Carolina; Catalán, César A N; Fortuna, Mario; Brandán, Silvia Antonia

2015-01-01

In the present work, the structural and vibrational properties of the sesquiterpene lactone onopordopicrin (OP) were studied by using infrared spectroscopy and density functional theory (DFT) calculations together with the 6-31G(∗) basis set. The harmonic vibrational wavenumbers for the optimized geometry were calculated at the same level of theory. The complete assignment of the observed bands in the infrared spectrum was performed by combining the DFT calculations with Pulay's scaled quantum mechanical force field (SQMFF) methodology. The comparison between the theoretical and experimental infrared spectrum demonstrated good agreement. Then, the results were used to predict the Raman spectrum. Additionally, the structural properties of OP, such as atomic charges, bond orders, molecular electrostatic potentials, characteristics of electronic delocalization and topological properties of the electronic charge density were evaluated by natural bond orbital (NBO), atoms in molecules (AIM) and frontier orbitals studies. The calculated energy band gap and the chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S) and global electrophilicity index (ω) descriptors predicted for OP low reactivity, higher stability and lower electrophilicity index as compared with the sesquiterpene lactone cnicin containing similar rings. Copyright © 2015 Elsevier B.V. All rights reserved.

Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach

PubMed

Pickard; Winkler; Chen; Payne; Lee; Lin; White; Milman; Vanderbilt

2000-12-11

We show that plane wave ultrasoft pseudopotential methods readily extend to the calculation of the structural properties of lanthanide and actinide containing compounds. This is demonstrated through a series of calculations performed on UO, UO2, UO3, U3O8, UC2, alpha-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.

The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni)

NASA Astrophysics Data System (ADS)

Erkisi, A.; Surucu, G.; Deligoz, E.

2018-03-01

In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are carried out in the framework of density functional theory (DFT) within the plane-wave pseudopotential method. The exchange-correlation potential is approximated by generalized-gradient spin approach (GGA). The intra-atomic Coulomb repulsion is also taken into account in calculations (GGA + U). We have considered two generalized-gradient spin approximation functionals, which are Perdew-Burke-Ernzerhof (PBE) and PBE for solids (PBEsol) for structural parameter calculations when it included Hubbard potential. Although the spin-polarized electronic band structures of PbCo1/2Nb1/2O3 and PbNi1/2Nb1/2O3 systems exhibit metallic property in ferromagnetic phase, a bandgap is observed in spin-down states of PbFe1/2Nb1/2O3 resulting in half-metallic behavior. The main reason for this behavior is attributed to the hybridization between d-states of transition metal atoms and p-states of oxygen atoms. The stability mechanically and the calculated mechanical properties by using elastic constants show that these compounds are mechanically stable in tetragonal phase and have anisotropic character mechanically.

Transfer Learning to Accelerate Interface Structure Searches

NASA Astrophysics Data System (ADS)

Oda, Hiromi; Kiyohara, Shin; Tsuda, Koji; Mizoguchi, Teruyasu

2017-12-01

Interfaces have atomic structures that are significantly different from those in the bulk, and play crucial roles in material properties. The central structures at the interfaces that provide properties have been extensively investigated. However, determination of even one interface structure requires searching for the stable configuration among many thousands of candidates. Here, a powerful combination of machine learning techniques based on kriging and transfer learning (TL) is proposed as a method for unveiling the interface structures. Using the kriging+TL method, thirty-three grain boundaries were systematically determined from 1,650,660 candidates in only 462 calculations, representing an increase in efficiency over conventional all-candidate calculation methods, by a factor of approximately 3,600.

Structural phase transition, electronic structure and optical properties of half Heusler alloys LiBeZ (Z = As, Sb)

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

Amudhavalli, A.; Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com

2016-05-23

Ab initio calculations are performed to investigate the structural stability, electronic structure, mechanical properties and optical properties of half Heusler alloys (LiBeAs and LiBeSb) for three different phases of zinc blende crystal structure. Among the considered phases, α- phase is found to be the most stable phase for these alloys at normal pressure. A pressure induced structural phase transition from α-phase to β- phase is observed for LiBeAs. The electronic structure reveals that these alloys are semiconductors. The optical properties confirm that these alloys are semiconductor in nature.

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.

Thermal conductivity of wurtzite and zinc blende cubic phases of BeO from ab initio calculations

NASA Astrophysics Data System (ADS)

Malakkal, Linu; Szpunar, Barbara; Siripurapu, Ravi Kiran; Zuniga, Juan Carlos; Szpunar, Jerzy A.

2017-03-01

The structural, mechanical, thermal and thermodynamic properties of Beryllium oxide (BeO) in the zinc blende (ZB) and wurtzite (WZ) form have been calculated using the density functional theory (DFT) in the general gradient approximation (GGA). The ground state structural and elastic properties of wurtzite BeO (w-BeO) is calculated using the new GGA ultrasoft pseudopotentials for solids (pbesol); the simulated results have shown excellent agreement with the experiments. The thermodynamic properties are studied using quasi-harmonic approximation (QHA), and the predicted properties agree well for the WZ phase for which the experimental data are available, while for ZB phase it remains to be validated with future experiments. Both Boltzmann transport equation (BTE) and Slack model were used to calculate the lattice thermal conductivity of wurtzite BeO (w-BeO). Furthermore, the thermal conductivity along the crystallographic 'a' and 'c' axis of wurtzite BeO is investigated using BTE. Our calculation of w-BeO agrees well with the available experimental measurements. Apart from these studies on w-BeO, we have also compared the mechanical, structural and phonon dispersions of z-BeO with previously reported theoretical studies. Additionally we report the volume thermal expansion and the heat capacity at constant pressure of z-BeO for the first time and the bulk thermal conductivity of zinc blende BeO (z-BeO) using BTE.

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study

NASA Astrophysics Data System (ADS)

Ali, Md. Lokman; Rahaman, Md. Zahidur

2018-04-01

By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants, the shear modulus G, the bulk modulus B, Young’s modulus E, anisotropy factor A and Poisson’s ratio ν are calculated by using the Voigt-Reuss-Hill approximation. The Debye temperature and average sound velocities are also investigated from the obtained elastic constants. The detailed analysis of all optical functions reveals that both compounds are good dielectric material.

Ab Initio Calculations of Transport Properties of Vanadium Oxides

NASA Astrophysics Data System (ADS)

Lamsal, Chiranjivi; Ravindra, N. M.

2018-04-01

The temperature-dependent transport properties of vanadium oxides have been studied near the Fermi energy using the Kohn-Sham band structure approach combined with Boltzmann transport equations. V2O5 exhibits significant thermoelectric properties, which can be attributed to its layered structure and stability. Highly anisotropic electrical conduction in V2O5 is clearly manifested in the calculations. Due to specific details of the band structure and anisotropic electron-phonon interactions, maxima and crossovers are also seen in the temperature-dependent Seebeck coefficient of V2O5. During the phase transition of VO2, the Seebeck coefficient changes by 18.9 µV/K, which is close to (within 10% of) the observed discontinuity of 17.3 µV/K.

Intercalated graphite fiber composites as EMI shields in aerospace structures

NASA Technical Reports Server (NTRS)

Gaier, James R.

1990-01-01

The requirements for electromagnetic interference (EMI) shielding in aerospace structures are complicated over that of ground structures by their weight limitations. As a result, the best EMI shielding materials must blend low density, high strength, and high elastic modulus with high shielding ability. In addition, fabrication considerations including penetrations and joints play a major role. The EMI shielding properties are calculated for shields formed from pristine and intercalated graphite fiber/epoxy composites and compared to preliminary experimental results and to shields made from aluminum. Calculations indicate that EMI shields could be fabricated from intercalated graphite composites which would have less than 12 percent of the mass of conventional aluminum shields, based on mechanical properties and shielding properties alone.

Study on structural and spectral properties of isobavachalcone and 4-hydroxyderricin by computational method

NASA Astrophysics Data System (ADS)

Rong, Yuzhi; Wu, Jinhong; Liu, Xing; Zhao, Bo; Wang, Zhengwu

Isobavachalcone and 4-hydroxyderricin, two major chalcone constituents isolated from the roots of Angelica keiskei KOIDZUMI, exhibit numerous biological activities. Quantum chemical methods have been employed to investigate their structural and spectral properties. The ground state structures were optimized using density functional B3LYP method with 6-311G (d, p) basis set in both gas and solvent phases. Based on the optimized geometries, the harmonic vibrational frequency, the 1H and 13C nuclear magnetic resonance (NMR) chemical shift using the GIAO method were calculated at the same level of theory, with the aim of verifying the experimental values. Results reveal that B3LYP has been a good method to study their vibrational spectroscopic and NMR spectral properties of the two chalcones. The electronic absorption spectra were calculated using the time-dependent density functional theory (TDDFT) method. The solvent polarity effects were considered and calculated using the polarizable continuum model (PCM). Results also show that substitutions of different electron donating groups can alter the absorption properties and shift the spectra to a higher wavelength region.

Experimental and first principle study of the structure, electronic, optical and luminescence properties of M-type GdNbO4 phosphor

NASA Astrophysics Data System (ADS)

Ding, Shoujun; Zhang, Haotian; Zhang, Qingli; Chen, Yuanzhi; Dou, Renqin; Peng, Fang; Liu, Wenpeng; Sun, Dunlu

2018-06-01

In this work, GdNbO4 polycrystalline with monoclinic phase was prepared by traditional high-temperature solid-state reaction. Its structure was determined by X-ray diffraction and its unit cell parameters were obtained with Rietveld refinement method. Its luminescence properties (including absorbance, emission and luminescence lifetime) were investigated with experiment method and the CIE chromaticity coordinate was presented. Furthermore, a systematic theoretical calculation (including band gap, density of states and optical properties) based on the density function theory methods was performed on GdNbO4. Lastly, a comparison between experiment and calculated results was conducted. The calculated and experiment results obtained in this work can provide an essential understanding of GdNbO4 material.

Computing Mass Properties From AutoCAD

NASA Technical Reports Server (NTRS)

Jones, A.

1990-01-01

Mass properties of structures computed from data in drawings. AutoCAD to Mass Properties (ACTOMP) computer program developed to facilitate quick calculations of mass properties of structures containing many simple elements in such complex configurations as trusses or sheet-metal containers. Mathematically modeled in AutoCAD or compatible computer-aided design (CAD) system in minutes by use of three-dimensional elements. Written in Microsoft Quick-Basic (Version 2.0).

Diamond-like phases formed from fullerene-like clusters

NASA Astrophysics Data System (ADS)

Belenkov, E. A.; Greshnyakov, V. A.

2015-11-01

The geometrically optimized structure and properties of thirteen diamond-like carbon phases formed by linking or combining fullerene-like clusters (C4, C6, C8, C12, C16, C24, or C48) have been investigated. Atoms in the structures of these phases are located in crystallographically equivalent positions. The calculations have been performed using the density functional theory in the generalized gradient approximation. The calculated values of the structural characteristics and properties (sublimation energies, bulk moduli, band gaps, X-ray diffraction patterns) of the studied diamond-like phases differ significantly from the corresponding values for cubic diamond.

Electron-density descriptors as predictors in quantitative structure--activity/property relationships and drug design.

PubMed

Matta, Chérif F; Arabi, Alya A

2011-06-01

The use of electron density-based molecular descriptors in drug research, particularly in quantitative structure--activity relationships/quantitative structure--property relationships studies, is reviewed. The exposition starts by a discussion of molecular similarity and transferability in terms of the underlying electron density, which leads to a qualitative introduction to the quantum theory of atoms in molecules (QTAIM). The starting point of QTAIM is the topological analysis of the molecular electron-density distributions to extract atomic and bond properties that characterize every atom and bond in the molecule. These atomic and bond properties have considerable potential as bases for the construction of robust quantitative structure--activity/property relationships models as shown by selected examples in this review. QTAIM is applicable to the electron density calculated from quantum-chemical calculations and/or that obtained from ultra-high resolution x-ray diffraction experiments followed by nonspherical refinement. Atomic and bond properties are introduced followed by examples of application of each of these two families of descriptors. The review ends with a study whereby the molecular electrostatic potential, uniquely determined by the density, is used in conjunction with atomic properties to elucidate the reasons for the biological similarity of bioisosteres.

Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study

NASA Astrophysics Data System (ADS)

Arshad Javid, M.; Khan, Zafar Ullah; Mehmood, Zahid; Nabi, Azeem; Hussain, Fayyaz; Imran, M.; Nadeem, Muhammad; Anjum, Naeem

2018-06-01

In the present work, first-principles calculations were performed to obtain the structural, electronic and optical properties of lithium niobate crystal using two exchange-correlation functionals (GGA-PBE and TB-mBJ). The calculated structural parameters were very close to the experimental values. TB-mBJ functional was found to be good when compared to LDA and GGA functionals in case of bandgap energy of 3.715 eV of lithium niobate. It was observed that the upper valence and lower conduction bands consist mainly the O-2p and Nb-4d states, respectively. Furthermore, calculations for real and imaginary parts of frequency-dependent dielectric function 𝜀(ω) of lithium niobate crystal were performed using TD-DFT method. The ordinary refractive index no(ω), extraordinary refractive index ne(ω), its birefringence and absorption peaks in imaginary dielectric function 𝜀2(ω) were also calculated.

Metastable structure of Li13Si4

NASA Astrophysics Data System (ADS)

Gruber, Thomas; Bahmann, Silvia; Kortus, Jens

2016-04-01

The Li13Si4 phase is one out of several crystalline lithium silicide phases, which is a potential electrode material for lithium ion batteries and contains a high theoretical specific capacity. By means of ab initio methods like density functional theory (DFT) many properties such as heat capacity or heat of formation can be calculated. These properties are based on the calculation of phonon frequencies, which contain information about the thermodynamical stability. The current unit cell of "Li13Si4" given in the ICSD database is unstable with respect to DFT calculations. We propose a modified unit cell that is stable in the calculations. The evolutionary algorithm EVO found a structure very similar to the ICSD one with both of them containing metastable lithium positions. Molecular dynamic simulations show a phase transition between both structures where these metastable lithium atoms move. This phase transition is achieved by a very fast one-dimensional lithium diffusion and stabilizes this phase.

Molecular structure and the EPR calculation of the gas phase succinonitrile molecule

NASA Astrophysics Data System (ADS)

Kepceoǧlu, A.; Kılıç, H. Ş.; Dereli, Ö.

2017-02-01

Succinonitrile (i.e. butanedinitrile) is a colorless nitrile compound that can be used in the gel polymer batteries as a solid-state solvent electrolytes and has a plastic crystal structure. Prior to the molecular structure calculation of the succinonitrile molecule, the conformer analysis were calculated by using semi empirical method PM3 core type Hamiltonian and eight different conformer structures were determined. Molecular structure with energy related properties of these conformers having the lowest energy was calculated by using DFT (B3LYP) methods with 6-311++G(d,p) basis set. Possible radicals, can be formed experimentally, were modeled in this study. EPR parameters of these model radicals were calculated and then compared with that obtained experimentally.

Ab-initio study of pressure evolution of structural, mechanical and magnetic properties of cementite (Fe3C) phase

NASA Astrophysics Data System (ADS)

Gorai, S.; Ghosh, P. S.; Bhattacharya, C.; Arya, A.

2018-04-01

The pressure evolution of phase stability, structural and mechanical properties of Fe3C in ferro-magnetic (FM) and high pressure non magnetic (NM) phase is investigated from first principle calculations. The 2nd order FM to NM phase transition of Fe3C is identified around 60 GPa. Pressure (or density) variation of sound velocities from our ab-initio calculated single crystal elastic constants are determined to predict these parameters at Earth's outer core pressure.

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

Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

NASA Astrophysics Data System (ADS)

Tanto, A.; Chihi, T.; Ghebouli, M. A.; Reffas, M.; Fatmi, M.; Ghebouli, B.

2018-06-01

First principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy indexes, Pugh's criterion, elastic wave velocities and Debye temperature are also calculated from the single crystal elastic constants. The shear anisotropic factors and anisotropy are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal.

Structural and elastic properties of AIBIIIC 2 VI semiconductors

NASA Astrophysics Data System (ADS)

Kumar, V.; Singh, Bhanu P.

2018-01-01

The plane wave pseudo-potential method within density functional theory has been used to calculate the structural and elastic properties of AIBIIIC 2 VI semiconductors. The electronic band structure, density of states, lattice constants (a and c), internal parameter (u), tetragonal distortion (η), energy gap (Eg), and bond lengths of the A-C (dAC) and B-C (dBC) bonds in AIBIIIC 2 VI semiconductors have been calculated. The values of elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson's ratio (υ), Zener anisotropy factor (A), Debye temperature (ϴD) and G/B ratio have also been calculated. The values of all 15 parameters of CuTlS2 and CuTlSe2 compounds, and 8 parameters of 20 compounds of AIBIIIC 2 VI family, except AgInS2 and AgInSe2, have been calculated for the first time. Reasonably good agreement has been obtained between the calculated, reported and available experimental values.

Simple extrapolation method to predict the electronic structure of conjugated polymers from calculations on oligomers

DOE PAGES

Larsen, Ross E.

2016-04-12

In this study, we introduce two simple tight-binding models, which we call fragment frontier orbital extrapolations (FFOE), to extrapolate important electronic properties to the polymer limit using electronic structure calculations on only a few small oligomers. In particular, we demonstrate by comparison to explicit density functional theory calculations that for long oligomers the energies of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and of the first electronic excited state are accurately described as a function of number of repeat units by a simple effective Hamiltonian parameterized from electronic structure calculations on monomers, dimers and, optionally,more » tetramers. For the alternating copolymer materials that currently comprise some of the most efficient polymer organic photovoltaic devices one can use these simple but rigorous models to extrapolate computed properties to the polymer limit based on calculations on a small number of low-molecular-weight oligomers.« less

Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations.

PubMed

Yang, Wenjuan; Wen, Yanwei; Chen, Rong; Zeng, Dawen; Shan, Bin

2014-10-21

First-principle calculations have been carried out to investigate structural stabilities, electronic structures and optical properties of tungsten doped bismuth oxychloride (BiOCl). The structures of substitutional and interstitial tungsten, and in the form of WO6-ligand-doped BiOCl are examined. The substitutional and interstitial tungsten doping leads to discrete midgap states within the forbidden band gap, which has an adverse effect on the photocatalytic properties. On the other hand, the WO6-ligand-doped BiOCl structure induces a continuum of hybridized states in the forbidden gap, which favors transport of electrons and holes and could result in enhancement of visible light activity. In addition, the band gap of WO6-BiOCl decreases by 0.25 eV with valence band maximum (VBM) shifting upwards compared to that of pure BiOCl. By calculating optical absorption spectra of pure BiOCl and WO6-ligand-doped BiOCl structure, it is found that the absorption peak of the WO6-ligand-doped BiOCl structure has a red shift towards visible light compared with that of pure BiOCl, which agrees well with experimental observations. These results reveal the tungsten doped BiOCl system as a promising material in photocatalytic decomposition of organics and water splitting under sunlight irradiation.

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 investigations on structural, elastic and mechanical properties of BNxAs1‑x ternary alloys

NASA Astrophysics Data System (ADS)

Zhang, Junqin; Ma, Huihui; Zhao, Bin; Wei, Qun; Yang, Yintang

2018-05-01

A systematic investigation of the structural optimization, elastic and mechanical properties of the BNxAs1‑x ternary alloys are reported in the present work using the density-functional theory with the generalized gradient approximation (GGA) of the exchange-correlation functional. Some of the constants which are used to analyze the properties including elastic constants and modulus, and some parameters describing the elastic anisotropy and Debye temperature are also calculated. Our calculations were performed to evaluate the equilibrium lattice constant and band structure compared with the available theoretical works. On the one hand, our results might be expected to provide a theoretical basis for future study of BNxAs1‑x alloys towards elastic or mechanical properties. On the other hand, we draw a conclusion that BNxAs1‑x alloys show direct bandgap when x equals 0.25, 0.5 or 0.75. We obtained the elastic modulus, Poisson’s ratio and universal anisotropic index which are used to demonstrate the elastic anisotropy of these alloys which is proved according to our calculations. Also, we calculated the Debye temperature to illustrate covalent interactions and obtained the lower limit of the thermal conductivity for further research.

Interlayer interactions in graphites.

PubMed

Chen, Xiaobin; Tian, Fuyang; Persson, Clas; Duan, Wenhui; Chen, Nan-xian

2013-11-06

Based on ab initio calculations of both the ABC- and AB-stacked graphites, interlayer potentials (i.e., graphene-graphene interaction) are obtained as a function of the interlayer spacing using a modified Möbius inversion method, and are used to calculate basic physical properties of graphite. Excellent consistency is observed between the calculated and experimental phonon dispersions of AB-stacked graphite, showing the validity of the interlayer potentials. More importantly, layer-related properties for nonideal structures (e.g., the exfoliation energy, cleave energy, stacking fault energy, surface energy, etc.) can be easily predicted from the interlayer potentials, which promise to be extremely efficient and helpful in studying van der Waals structures.

Structure and properties of some chiralanes and chirolanes

NASA Astrophysics Data System (ADS)

Novak, Igor

2018-06-01

The molecular structures, spectra and properties of six chiralanes and chirolanes (approximately spheroidal, saturated, cage hydrocarbons) have been determined by density functional theory (DFT) quantum chemistry calculations. The main features determined are: molecular geometry, partial atomic charges, standard enthalpy of formation, IR, nuclear magnetic resonance (NMR) and circular dichroism (CD) spectra. On the basis of the calculated standard enthalpies of formation and highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps, we suggest that chiralanes/chirolanes are potential synthetic targets. We have calculated the anomalously large downfield 13C-NMR shifts for endohedral carbons in the spectra of [5.5] and [5.7]chiralanes.

First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: novel hydrogen storage material.

PubMed

Reshak, Ali H; Shalaginov, Mikhail Y; Saeed, Yasir; Kityk, I V; Auluck, S

2011-03-31

We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH(3) were calculated for photon energies up to 40 eV.

Proposed software system for atomic-structure calculation

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

Fischer, C.F.

1981-07-01

Atomic structure calculations are understood well enough that, at a routine level, an atomic structure software package can be developed. At the Atomic Physics Conference in Riga, 1978 L.V. Chernysheva and M.Y. Amusia of Leningrad University, presented a paper on Software for Atomic Calculations. Their system, called ATOM is based on the Hartree-Fock approximation and correlation is included within the framework of RPAE. Energy level calculations, transition probabilities, photo-ionization cross-sections, electron scattering cross-sections are some of the physical properties that can be evaluated by their system. The MCHF method, together with CI techniques and the Breit-Pauli approximation also provides amore » sound theoretical basis for atomic structure calculations.« less

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

Manikandan, M.; Santhosh, M.; Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of actinide carbides AnC (An=U, Np) for three different crystal structures, namely NaCl, CsCl and ZnS. Among the considered structures, NaCl structure is found to be the most stable structure for these carbides at normal pressure. A pressure induced structural phase transition from NaCl to ZnS is observed. The electronic structure reveals that these carbides are metals. The calculated elastic constants indicate that these carbides are mechanically stable at normal pressure.

Study of iridium silicide monolayers using density functional theory

NASA Astrophysics Data System (ADS)

Popis, Minh D.; Popis, Sylvester V.; Oncel, Nuri; Hoffmann, Mark R.; ćakır, Deniz

2018-02-01

In this study, we investigated physical and electronic properties of possible two-dimensional structures formed by Si (silicon) and Ir (iridium). To this end, different plausible structures were modeled by using density functional theory and the cohesive energies calculated for the geometry of optimized structures, with the lowest equilibrium lattice constants. Among several candidate structures, we identified three mechanically (via elastic constants and Young's modulus), dynamically (via phonon calculations), and thermodynamically stable iridium silicide monolayer structures. The lowest energy structure has a chemical formula of Ir2Si4 (called r-IrSi2), with a rectangular lattice (Pmmn space group). Its cohesive energy was calculated to be -0.248 eV (per IrSi2 unit) with respect to bulk Ir and bulk Si. The band structure indicates that the Ir2Si4 monolayer exhibits metallic properties. Other stable structures have hexagonal (P-3m1) and tetragonal (P4/nmm) cell structures with 0.12 and 0.20 eV/f.u. higher cohesive energies, respectively. Our calculations showed that Ir-Si monolayers are reactive. Although O2 molecules exothermically dissociate on the surface of the free-standing iridium silicide monolayers with large binding energies, H2O molecules bind to the monolayers with a rather weak interaction.

Optical properties of B12P2 crystals: Ab initio calculation and EELS

NASA Astrophysics Data System (ADS)

Reshetniak, V. V.; Mavrin, B. N.; Medvedev, V. V.; Perezhogin, I. A.; Kulnitskiy, B. A.

2018-05-01

We report an experimental and theoretical investigation of the electronic structure and optical properties of B12P2 crystals in the energy range up to 60 eV. Experimental studies are performed by the method of electron energy loss spectroscopy, and theoretical studies are carried out using density functional theory and the GW approximation. The calculated dependence of the energy loss function is in agreement with the experiment. Based on the results of the calculations, we determine the optical properties of B12P2 crystals and investigate their anisotropy. The dispersion and density of electronic states are calculated and analyzed.

Ab Initio Calculation of XAFS Debye-Waller Factors for Crystalline Materials

NASA Astrophysics Data System (ADS)

Dimakis, Nicholas

2007-02-01

A direct an accurate technique for calculating the thermal X-ray absorption fine structure (XAFS) Debye-Waller factors (DWF) for materials of crystalline structure is presented. Using the Density Functional Theory (DFT) under the hybrid X3LYP functional, a library of MnO spin—optimized clusters are built and their phonon spectrum properties are calculated; these properties in the form of normal mode eigenfrequencies and eigenvectors are in turn used for calculation of the single and multiple scattering XAFS DWF. DWF obtained via this technique are temperature dependent expressions and can be used to substantially reduce the number of fitting parameters when experimental spectra are fitted with a hypothetical structure without any ad hoc assumptions. Due to the high computational demand a hybrid approach of mixing the DFT calculated DWF with the correlated Debye model for inner and outer shells respectively is presented. DFT obtained DWFs are compared with corresponding values from experimental XAFS spectra on manganosite. The cluster size effect and the spin parameter on the DFT calculated DWFs are discussed.

Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

NASA Astrophysics Data System (ADS)

Chibani, S.; Arbouche, O.; Zemouli, M.; Amara, K.; Benallou, Y.; Azzaz, Y.; Belgoumène, B.; Bentayeb, A.; Ameri, M.

2018-01-01

The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew-Burke and Ernzerhof used for calculation of the structural parameters and elastic properties of TiIrAs and TiIrSb denotes that the computed lattice constants were in excellent agreement with the available experimental data and previous theoretical works. Furthermore, the calculated elastic constants for both compounds satisfy the Born criteria indicating their mechanical stabilities. The modified Becke-Johnson potential (TB-mBJ) was used to provide a better description of the electronic structures, which indicate that both compounds are narrow-gap semiconductors. Additionally, the investigations of thermoelectric performance were carried out using the results of ab initio band-structure calculations and the semi-classical Boltzmann theory within the constant relaxation time approximations. The predicted values of the figure of merit ZT e are close to unity at room temperature. This reveals that TiIrAs and TiIrSb compounds are excellent candidates for practical applications in the thermoelectric devices.

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.

Solid-state structures and properties of scandium hydride; hydrogen storage and switchable mirrors application

NASA Astrophysics Data System (ADS)

Khodja, Khadidja; Bouhadda, Youcef; Seddik, Larbi; Benyelloul, Kamel

2016-05-01

First-principles calculation has been performed on the rare earth hydride ScH2 for hydrogen storage and switchable mirror applications, using the pseudo-potentials and plane waves based on the density-functional theory (DFT). The electronic and structural properties are studied within both local-density and generalized gradient approximations for exchange energy. The formation energy and the optical properties have been investigated and discussed. Our calculated results are generally in good agreement with theoretical and experimental data. Contribution to the topical issue "Materials for Energy Harvesting, Conversion and Storage (ICOME 2015) - Elected submissions", edited by Jean-Michel Nunzi, Rachid Bennacer and Mohammed El Ganaoui

In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study.

PubMed

Weser, Oskar; Veryazov, Valera

2017-01-01

Multiconfigurational methods are applied to study electronic properties and structural changes in the highly flexible metal-organic framework MIL53(Cr). Via calculated bending potentials of angles, that change the most during phase transition, it is verified that the high flexibility of this material is not a question about special electronic properties in the coordination chemistry, but about overall linking of the framework. The complex posseses a demanding electronic structure with delocalized spin density, antifferomagnetic coupling and high multi-state character requiring multiconfigurational methods. Calculated properties are in good agreement with known experimental values confirming our chosen methods.

Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids.

PubMed

Thummuru, Dhileep Nagi Reddy; Mallik, Bhabani S

2017-10-26

We performed classical molecular dynamics simulations to investigate the structure and dynamics of protic ionic liquids, 2-hydroxy ethylammonium acetate, ethylammonium hydroxyacetate, and 2-hydroxyethylammonium hydroxyacetate at ambient conditions. Structural properties such as density, radial distribution functions, spatial distribution functions, and structure factors have been calculated. Dynamic properties such as mean square displacements, as well as residence and hydrogen bond dynamics have also been calculated. Hydrogen bond lifetimes and residence times change with the addition of hydroxyl groups. We observe that when a hydroxyl group is present on the cation, dynamics become very slow and it forms a strong hydrogen bond with carboxylate oxygen atoms of the anion. The hydroxyl functionalized ILs show more dynamic diversity than structurally similar ILs.

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.

Quantum chemistry calculation of resveratrol and related stilbenes

NASA Astrophysics Data System (ADS)

Del Nero, J.; de Melo, C. P.

2003-01-01

We report a semiempirical investigation of the first excited states and of the spectroscopic properties of resveratrol, a phytoalexin with well-known antioxidative properties, and of structurally related stilbenes. The analysis of the calculated bond length and charge rearrangements resulting from the photoexcitation and of the corresponding theoretical spectra gives us some insight of how chemical modifications of these molecules could affect the possible physiological properties of resveratrol.

Structural stability, electronic structure and mechanical properties of alkali gallium hydrides AGaH{sub 4} (A = Li, Na)

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

Santhosh, M.; Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com; Manikandan, M.

2016-05-06

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of alkali gallium hydrides AGaH{sub 4} (A = Li, Na) for three different crystal structures, namely tetragonal (P42{sub 1}c), tetragonal (P4{sub 2}/nmc) and monoclinic (P2{sub 1}/c). Among the considered structures, tetragonal (P42{sub 1}c) phase is found to be the most stable phase for these hydrides at normal pressure. A pressure induced structural phase transition from tetragonal (P42{sub 1}c) to tetragonal (P4{sub 2}/nmc) is observed. The electronic structure reveals that these hydrides are insulators. The calculated elastic constants indicate that these ternary imides are mechanically stablemore » at normal pressure.« less

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

Magnetostructural Properties of Colossal Magnetoresistance Manganites Under External Magnetic Fields and Uniaxial Pressure

NASA Astrophysics Data System (ADS)

Kaplan, Michael; Zimmerman, George

2002-03-01

In the colossal magnetoresistance manganites the transport and magnetostructural properties are tightly connected [1,2]. Many magnetic field induced structural phase transitions and anomalous magnetoacoustical properties continue to be discovered in various manganite derivatives. Nevertheless the mechanism of structural transitions and microscopic theory of corresponding anomalous properties are still to be completely understood. Here we present a microscopic model of magnetic field and uniaxial pressure induced structural phase transitions in lightly doped manganites. The model is based on the cooperative Jahn-Teller effect which takes into account the Mn3+-ground doublet and excited triplet electronic states. Numerous calculations for different orientation magnetic field suggest the explanations of the origin of the structural transitions and of the measured magnetostriction data. The calculations for the two-sublattice antiferrodistortive crystals under uniaxial pressure support the idea of metaelasticity - a property typical for Jahn-Teller antiferroelastics. 1.Y. Tokura, ed. Colossal Magnetoresistance Oxides. Gordon & Breach, London, 2000. 2.M. Kaplan, G. Zimmerman, eds. Vibronic Interactions: Jahn-Teller Effect in Crystal and Molecules. NATO Science Series, Dordrecht/Boston/London, 2001

Structural and vibrational characterization of sugar arabinitol structures employing micro-Raman spectra and DFT calculations

NASA Astrophysics Data System (ADS)

Hédoux, Alain; Guinet, Yannick; Carpentier, Laurent; Paccou, Laurent; Derollez, Patrick; Brandán, Silvia Antonia

2017-06-01

In this work, three monomeric forms of arabinitol, usually named arabitol, and their dimeric species have been structural and vibrationally studied by using the micro-Raman spectra in the solid phase accomplished with theoretical calculations based on the theory of the functional of the density (DFT). The hybrid B3LYP method was used for all the calculations together with the 6-31G* and 6-311++g** basis sets. Two different L structures with minima energies were predicted in accordance to the two polymorphic structures revealed by recent X-ray diffraction experiments. The studies by natural bond orbital (NBO) calculations reveals high stabilities of the L form as compared with the D one but the topological properties by using the atoms in molecules (AIM) suggest a higher stability of the D form due to a strong H bond interactions. The scaled mechanical force fields (SQMFF) procedure was used to perform the complete vibrational assignments for the monomeric forms and their dimer. On the other hand, the similarity in the gap values computed for the three forms of arabitol with those observed for sucrose, trehalose, maltose and lactose in gas phase at the same level of theory could partially explain the sweetening property of this alcohol. In addition, the influences of the size of the basis set on some properties were evidenced.

Interplay of electronic, structural and magnetic properties as the driving feature of high-entropy CoCrFeNiPd alloys

NASA Astrophysics Data System (ADS)

Calvo-Dahlborg, M.; Cornide, J.; Tobola, J.; Nguyen-Manh, D.; Wróbel, J. S.; Juraszek, J.; Jouen, S.; Dahlborg, U.

2017-05-01

The structural and magnetic properties of CoCrFe y Ni and CoCrFeNi-Pd x alloys earlier investigated experimentally by x-ray and neutron diffraction techniques and magnetometry have been theoretically reproduced using two complementary approaches for electronic structure calculations, i.e. the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA) and implemented in the ab initio framework of density functional theory and the Vienna ab initio simulation package (VASP) for supercell models of high-entropy alloy (HEA) structures. The comparison between experimental results and calculations of the lattice constants by both calculation methods indicate that the structure of CoCrFe y Ni is well described by ordered fcc configurations. The values of local magnetic moments on Fe, Co, Cr, and Ni atoms depend not only on the Pd concentration but on chemical disordering. In the case of the CoCrFeNi-Pd x alloys, the KKR-CPA and the VASP calculations of disordered configurations reproduce the experimental values at 5 K up to equimolar composition and at 300 K above. The experimental values above the equimolar composition at 5 K are not satisfactorily reproduced by any of the calculations. The divergence between the experimental and calculated values is related to the variation of the ferromagnetic to paramagnetic transition temperature as a function of palladium content and to the existence of several phases, FeCoCr-rich above room temperature and FeCrPd-rich below, observed by diffraction and detected by microscopy and atom probe investigations. VASP calculations of a FeCrPd-rich phase effectively reproduced both the lattice constant and magnetization of the alloy above equimolar composition. An important conclusion of this work is that the combined analysis of the electronic, structural, and magnetic properties plays an important role in understanding the complexity of magnetic HEAs.

The structures and electronic properties of zigzag silicene nanoribbons with periodically embedded with four- and eight-membered rings

NASA Astrophysics Data System (ADS)

Tan, Guiping; Lu, Junzhe; Zhu, Hengjiang; Li, Fangfang; Ma, Miaomiao; Wang, Xiaoning

2018-07-01

Using density functional theory (DFT), we have studied the structure of a zigzag silicene nanoribbons (SiNRs) with periodically embedded with four- and eight-membered rings, and studied their electronic properties by calculating its band structures and density of states (DOS). The results showed that the zigzag SiNRs have a sp2 hybridization, in addition, the band gap gradually decreased with the increase of the width by layer, and gradually changed from semiconductor properties to metal properties. The existence of vacancy defects increased the band gap and energies, but their positions could not change the structure and the electronic properties.

First principles study on structural, lattice dynamical and thermal properties of BaCeO3

NASA Astrophysics Data System (ADS)

Zhang, Qingping; Ding, Jinwen; He, Min

2017-09-01

BaCeO3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ionic and electronic properties. In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated based on density functional theory. Comparisons with reported experimental results are also presented. The calculation shows that orthorhombic structure is both energetically and dynamically stable under ground state, which is supported by the experiment. Moreover, charge transfer between cations and anions accompanied with phase transition is observed, which is responsible for the softened phonon modes in rhombohedral and cubic phases. Besides, thermal properties are discussed. Oxygen atoms contribute most to the specific heat. The calculated entropy and specific heat at constant pressure fit well with the experimental ones within the measured temperature range.

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.

First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

NASA Astrophysics Data System (ADS)

Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

2018-05-01

We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

Quantum Monte Carlo Studies of Bulk and Few- or Single-Layer Black Phosphorus

NASA Astrophysics Data System (ADS)

Shulenburger, Luke; Baczewski, Andrew; Zhu, Zhen; Guan, Jie; Tomanek, David

2015-03-01

The electronic and optical properties of phosphorus depend strongly on the structural properties of the material. Given the limited experimental information on the structure of phosphorene, it is natural to turn to electronic structure calculations to provide this information. Unfortunately, given phosphorus' propensity to form layered structures bound by van der Waals interactions, standard density functional theory methods provide results of uncertain accuracy. Recently, it has been demonstrated that Quantum Monte Carlo (QMC) methods achieve high accuracy when applied to solids in which van der Waals forces play a significant role. In this talk, we will present QMC results from our recent calculations on black phosphorus, focusing on the structural and energetic properties of monolayers, bilayers and bulk structures. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

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.

Ab initio predictions of structural and elastic properties of struvite: contribution to urinary stone research.

PubMed

Piechota, Jacek; Prywer, Jolanta; Torzewska, Agnieszka

2012-01-01

In the present work, we carried out density functional calculations of struvite--the main component of the so-called infectious urinary stones--to study its structural and elastic properties. Using a local density approximation and a generalised gradient approximation, we calculated the equilibrium structural parameters and elastic constants C(ijkl). At present, there is no experimental data for these elastic constants C (ijkl) for comparison. Besides the elastic constants, we also present the calculated macroscopic mechanical parameters, namely the bulk modulus (K), the shear modulus (G) and Young's modulus (E). The values of these moduli are found to be in good agreement with available experimental data. Our results imply that the mechanical stability of struvite is limited by the shear modulus, G. The study also explores the energy-band structure to understand the obtained values of the elastic constants.

Near-infrared radiation absorption properties of covellite (CuS) using first-principles calculations

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

Xiao, Lihua, E-mail: xiaolihua@git.edu.cn; College of Physics and Information Science, Hunan Normal University, Changsha 410081; Guizhou Special Functional Materials 2011 Collaborative Innovation Center, Guizhou Institute of Technology, Guiyang 550003

2016-08-15

First-principles density functional theory was used to investigate the electronic structure, optical properties and the origin of the near-infrared (NIR) absorption of covellite (CuS). The calculated lattice constant and optical properties are found to be in reasonable agreement with experimental and theoretical findings. The electronic structure reveals that the valence and conduction bands of covellite are determined by the Cu 3d and S 3p states. By analyzing its optical properties, we can fully understand the potential of covellite (CuS) as a NIR absorbing material. Our results show that covellite (CuS) exhibits NIR absorption due to its metal-like plasma oscillation inmore » the NIR range.« less

Mechanical properties of 4d transition metals in molten state

NASA Astrophysics Data System (ADS)

Singh, Deobrat; Sonvane, Yogesh; Thakor, P. B.

2016-05-01

Mechanical properties of 4d transition metals in molten state have been studied in the present study. We have calculated mechanical properties such as isothermal bulk modulus (B), modulus of rigidity (G), Young's modulus (Y) and Hardness have also been calculated from the elastic part of the Phonon dispersion curve (PDC). To describe the structural information, we have used different structure factor S(q) using Percus-Yevick hard sphere (PYHS) reference systems along with our newly constructed parameter free model potential.To see the influence of exchange and correlation effect on the above said properties of 3d liquid transition metals, we have used Sarkar et al (S)local field correction functions. Present results have been found good in agreement with available experimental data.

Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

NASA Astrophysics Data System (ADS)

Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

2017-10-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

Structural and electronic properties of monolayer group III monochalcogenides

NASA Astrophysics Data System (ADS)

Demirci, S.; Avazlı, N.; Durgun, E.; Cahangirov, S.

2017-03-01

We investigate the structural, mechanical, and electronic properties of the two-dimensional hexagonal structure of group III-VI binary monolayers, M X (M =B , Al, Ga, In and X =O , S, Se, Te) using first-principles calculations based on the density functional theory. The structural optimization calculations and phonon spectrum analysis indicate that all of the 16 possible binary compounds are thermally stable. In-plane stiffness values cover a range depending on the element types and can be as high as that of graphene, while the calculated bending rigidity is found to be an order of magnitude higher than that of graphene. The obtained electronic band structures show that M X monolayers are indirect band-gap semiconductors. The calculated band gaps span a wide optical spectrum from deep ultraviolet to near infrared. The electronic structure of oxides (M O ) is different from the rest because of the high electronegativity of oxygen atoms. The dispersions of the electronic band edges and the nature of bonding between atoms can also be correlated with electronegativities of constituent elements. The unique characteristics of group III-VI binary monolayers can be suitable for high-performance device applications in nanoelectronics and optics.

Hydrogen in Earths Lowermost Mantle

NASA Astrophysics Data System (ADS)

Townsend, J. P.; Tsuchiya, J.; Bina, C. R.; Jacobsen, S. D.; Liu, Z.

2013-12-01

The lowermost mantle (D') is characterized by pronounced elastic anisotropy and elevated seismic attenuation. The presence of the post-perovskite (PPv) phase in the D' layer would contribute to these seismic observables, and therefore the influence of compositional variability on the physical properties of PPv should be explored to test mineralogical models of D' against the observed seismic structure. Here, we explore the influence of hydrogen on the physical properties of the PPv phase by first-principles calculations using density functional theory. The presence of hydrogen in the core-mantle boundary region, either as primordial H diffused from the liquid outer core or added by deeply subducted slabs, could potentially influence PPv physical properties and its phase stability. The OH-storage capacity of perovskite is likely much lower than PPv so the presence of OH could also influence the structure of D'. In the upper mantle, even small amounts of OH at concentrations less than 0.1 wt% can influence elastic properties and lattice preferred orientation. To study the possible influence of hydrogen on the physical properties of PPv, we have determined a stable hydrogen defect structure for PPv and its associated elastic properties, thermal stability, and IR signature. We will present a comparison of the observed elastic properties of the D' region with the calculated elastic properties of hPPv, as well as calculated FTIR spectra for comparison to ongoing experiments using a new CO2 laser-heating system and synchrotron-FTIR spectroscopy at the National Synchrotron Light Source.

Structural and electronic properties of double-walled boron nitride nanocones

NASA Astrophysics Data System (ADS)

Brito, E.; Silva, T. S.; Guerra, T.; Leite, L.; Azevedo, S.; Freitas, A.; Kaschny, J. R.

2018-01-01

First principles calculations were applied to study the structural and electronic properties of different configurations of double-walled boron nitride nanocones with a disclination angle of 60°. The analysis includes different rotation angles, distance between apexes, as well as distinct types of antiphase boundaries. The calculations indicate that the non-rotated configuration of double-walled nanocone with a defective line composed by C and N atoms, forming C-N bonds, is the most stable configuration. It was found that the yam angle, apexes distance and defective line composition present significant influence on the electronic properties of such structures. Moreover, analyzing the spin charge density, for the electronic states near the Fermi level, it was also found that the configuration with a defective line containing C atoms presents a net magnetic moment.

The effect of local atomic structure on the optical properties of GeSi self-assembled islands buried in silicon matrix

NASA Astrophysics Data System (ADS)

Demchenko, I. N.; Lawniczak-Jablonska, K.; Kret, S.; Novikov, A. V.; Laval, J.-Y.; Zak, M.; Szczepanska, A.; Yablonskiy, A. N.; Krasilnik, Z. F.

2007-03-01

The local atomic structure of GeSi self-assembled islands buried in a silicon matrix strongly influences the optical properties of such systems. In the present paper this structure was determined by x-ray absorption fine-structure (XAFS) spectroscopy and high resolution transmission electron microscopy (HRTEM) and used to build a schematic description of the band structure model. Quantitative analysis of the extended XAFS (EXAFS) spectrum was performed for three coordination shells around the Ge absorbing atom with multiple scattering taken into account. It was proved that the coordination number of elements in an alloy resulting from EXAFS analysis for all three coordination spheres (i.e. 'mixing degree' parameters) cannot be taken as the concentration of alloy but can be used together with a proper model of the alloy unit cell to calculate a realistic concentration. The fraction of Ge calculated in this way is consistent with HRTEM results. The found model of the unit cell was used to generate a x-ray absorption near edge structure spectrum by ab initio calculations. This approach yielded a spectrum in good agreement with the experimental one. The information gained from XAFS and HRTEM was then used for calculation of the band structure diagram. Results of the calculation are discussed and compared with the experimental photoluminescence spectrum.

Theoretical and experimental investigations of optical, structural and electronic properties of the lower-dimensional hybrid [NH3-(CH2)10-NH3]ZnCl4

NASA Astrophysics Data System (ADS)

El Mrabet, R.; Kassou, S.; Tahiri, O.; Belaaraj, A.; Guionneau, P.

2016-10-01

In the current study, a combination between theoretical and experimental studies has been made for the hybrid perovskite [NH3-(CH2)10-NH3]ZnCl4. The density functional theory (DFT) was performed to investigate structural and electronic properties of the tilted compound. A local approximation (LDA) and semi-local approach (GGA) were employed. The results are obtained using, respectively, the local exchange correlation functional of Perdew-Wang 92 (PW92) and semi local functional of Perdew-Burke-Ernzerhof (PBE). The optimized cell parameters are in good agreement with the experimental results. Electronic properties have been studied through the calculation of band structures and density of state (DOS), while structural properties are investigated by geometry optimization of the cell. Fritz-Haber-Institute (FHI) pseudopotentials were employed to perform all calculations. The optical diffuse reflectance spectra was mesured and applied to deduce the refractive index ( n), the extinction coefficient ( k), the absorption coefficient (α), the real and imaginary dielectric permittivity parts (ɛr,ɛi)) and the optical band gap energy Eg. The optical band gap energy value shows good consistent with that obtained from DFT calculations and reveals the insulating behavior of the material.

Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

NASA Astrophysics Data System (ADS)

Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

2017-12-01

We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

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.

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.

Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization.

PubMed

Reddy, Th Dhileep N; Mallik, Bhabani S

2017-04-19

This study is aimed at characterising the structure, dynamics and thermophysical properties of five alkylammonium carboxylate ionic liquids (ILs) from classical molecular dynamics simulations. The structural features of these ILs were characterised by calculating the site-site radial distribution functions, g(r), spatial distribution functions and structure factors. The structural properties demonstrate that ILs show greater interaction between cations and anions when alkyl chain length increases on the cation or anion. In all ILs, spatial distribution functions show that the anion is close to the acidic hydrogen atoms of the ammonium cation. We determined the role of alkyl group functionalization of the charged entities, cations and anions, in the dynamical behavior and the transport coefficients of this family of ionic liquids. The dynamics of ILs are described by studying the mean square displacement (MSD) of the centres of mass of the ions, diffusion coefficients, ionic conductivities and hydrogen bonds as well as residence dynamics. The diffusion coefficients and ionic conductivity decrease with an increase in the size of the cation or anion. The effect of alkyl chain length on ionic conductivity calculated in this article is consistent with the findings of other experimental studies. Hydrogen bond lifetimes and residence times along with structure factors were also calculated, and are related to alkyl chain length.

The Pressure Dependence of Structural, Electronic, Mechanical, Vibrational, and Thermodynamic Properties of Palladium-Based Heusler Alloys

NASA Astrophysics Data System (ADS)

Çoban, Cansu

2017-08-01

The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).

First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure

NASA Astrophysics Data System (ADS)

Wang, Z. P.; Fang, Q. H.; Li, J.; Liu, B.

2018-04-01

Structural, mechanical and electronic properties of βTiNb alloy under high pressure have been investigated based on the density functional theory (DFT). The dependences of dimensionless volume ratio, elastic constants, bulk modulus, Young's modulus, shear modulus, ductile/brittle, anisotropy and Poisson's ratio on applied pressure are all calculated successfully. The results reveal that βTiNb alloy is mechanically stable under pressure below 23.45 GPa, and the pressure-induced phase transformation could occur beyond this critical value. Meanwhile, the applied pressure can effectively promote the mechanical properties of βTiNb alloy, including the resistances to volume change, elastic deformation and shear deformation, as well as the material ductility and metallicity. Furthermore, the calculated electronic structures testify that βTiNb alloy performs the metallicity and the higher pressure reduces the structural stability of unit cell.

Atomic structure and electronic properties of MgO grain boundaries in tunnelling magnetoresistive devices

PubMed Central

Bean, Jonathan J.; Saito, Mitsuhiro; Fukami, Shunsuke; Sato, Hideo; Ikeda, Shoji; Ohno, Hideo; Ikuhara, Yuichi; McKenna, Keith P.

2017-01-01

Polycrystalline metal oxides find diverse applications in areas such as nanoelectronics, photovoltaics and catalysis. Although grain boundary defects are ubiquitous their structure and electronic properties are very poorly understood since it is extremely challenging to probe the structure of buried interfaces directly. In this paper we combine novel plan-view high-resolution transmission electron microscopy and first principles calculations to provide atomic level understanding of the structure and properties of grain boundaries in the barrier layer of a magnetic tunnel junction. We show that the highly [001] textured MgO films contain numerous tilt grain boundaries. First principles calculations reveal how these grain boundaries are associated with locally reduced band gaps (by up to 3 eV). Using a simple model we show how shunting a proportion of the tunnelling current through grain boundaries imposes limits on the maximum magnetoresistance that can be achieved in devices. PMID:28374755

Theoretical investigations on structural, elastic and electronic properties of thallium halides

NASA Astrophysics Data System (ADS)

Singh, Rishi Pal; Singh, Rajendra Kumar; Rajagopalan, Mathrubutham

2011-04-01

Theoretical investigations on structural, elastic and electronic properties, viz. ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Grüneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data.

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.

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS 3) and related substitutions

DOE PAGES

Faghaninia, Alireza; Yu, Guodong; Aydemir, Umut; ...

2017-02-08

Bournonite (CuPbSbS 3) is an earth-abundant mineral with potential thermoelectric applications. This material has a complex crystal structure (space group Pmn2 1 #31) and has previously been measured to exhibit a very low thermal conductivity (κ < 1 W m -1 K -1 at T ≥ 300 K). In this study, we employ high-throughput density functional theory calculations to investigate how the properties of the bournonite crystal structure change with elemental substitutions. Specifically, we compute the stability and electronic properties of 320 structures generated via substitutions {Na-K-Cu-Ag}{Si-Ge-Sn-Pb}{N-P-As-Sb-Bi}{O-S-Se-Te} in the ABCD 3 formula. We perform two types of transport calculations: themore » BoltzTraP model, which has been extensively tested, and a newer AMSET model that we have developed and which incorporates scattering effects. We discuss the differences in the model results, finding qualitative agreement except in the case of degenerate bands. Based on our calculations, we identify p-type CuPbSbSe 3 , CuSnSbSe 3 and CuPbAsSe 3 as potentially promising materials for further investigation. We additionally calculate the defect properties, finding that n-type behavior in bournonite and the selected materials is highly unlikely, and p-type behavior might be enhanced by employing Sb-poor synthesis conditions to prevent the formation of Sb Pb defects. Finally, we discuss the origins of various trends with chemical substitution, including the possible role of stereochemically active lone pair effects in stabilizing the bournonite structure and the effect of cation and anion selection on the calculated band gap.« less

Structural stability and electronic structure of transition metal compound: HfN

NASA Astrophysics Data System (ADS)

Sarwan, Madhu; Shukoor, V. Abdul; Singh, Sadhna

2018-05-01

The structural stability of transition metal nitride (HfN) has been investigated using density functional theory (DFT) with the help of Quantum-espresso codes. Our calculations confirm that the hafnium nitride (HfN) is stable in zinc-blende (B3) and rock-salt (B1) type structure. We have also reported the structural and electronic properties of HfN compound. These structural properties have been compared with experimental and theoretical data available on this compound.

Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants

NASA Astrophysics Data System (ADS)

Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.

2018-07-01

Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.

Chemical shielding properties for BN, BP, AlN, and AlP nanocones: DFT studies

NASA Astrophysics Data System (ADS)

Mirzaei, Mahmoud; Yousefi, Mohammad; Meskinfam, Masoumeh

2012-06-01

The properties of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) nanocones were investigated by density functional theory (DFT) calculations. The investigated structures were optimized and chemical shielding (CS) properties including isotropic and anisotropic CS parameters were calculated for the atoms of the optimized structures. The magnitudes of CS parameters were observed to be mainly dependent on the bond lengths of considered atoms. The results indicated that the atoms could be divided into atomic layers due to the similarities of their CS properties for the atoms of each layer. The trend means that the atoms of each layer detect almost similar electronic environments. Moreover, the atoms at the apex and mouth of nanocones exhibit different properties with respect to the other atomic layers.

Excellent thermoelectricity performance of p-type SnSe along b axis

NASA Astrophysics Data System (ADS)

Li, Chunhong; Guo, Donglin; Li, Kejian; Shao, Bin; Chen, Dengming; Ma, Yilong; Sun, Jianchun

2018-02-01

The electronic and thermoelectric properties of SnSe were calculated using the first-principles calculations and the semiclassical Boltzmann theory. The accurate electronic structure (calculated by the TB-mBJ) resulted in the trend changing between the Seebeck coefficient and the electrical conductivity, which were in good agreement with the experimental data. During the Pnma phase, the maximal zT value increased from 0.32 to 1.62 as the temperature rose. During the Cmcm phase, the maximal zT value increased from 4.03 to 4.33 as the temperature rose. The theoretical investigation provided valuable insight into the relationship between the electronic structure and thermoelectric transport properties of SnSe material.

Covalent addition of chitosan to graphene sheets: Density functional theory explorations of quadrupole coupling constants

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Harismah, Kun; Mirzaei, Mahmoud

2015-12-01

Density functional theory (DFT) calculations have been performed to detect the stabilities and properties of chitosan-functionalized graphene and graphene-oxide structures (G-Chit and GO-Chit). The model systems with two different sizes of sheets have been optimized and the molecular and atomic properties have been evaluated for them. The results indicated that investigated G-Chit and GO-Chit structures could be considered as stable structures but with different properties. The properties for GO and GO-Chit structures are almost similar; however, they are different from the original G and G-Chit structures. The results also indicated that the properties could be also size-dependent, in which different molecular and atomic properties have been observed for the investigate G sheets.

First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4)

NASA Astrophysics Data System (ADS)

Bacuyag, Dhonny; Escaño, Mary Clare Sison; David, Melanie; Tani, Masahiko

2018-06-01

We performed first-principles calculations based on density functional theory (DFT) to investigate the role of point defects in the structural, electronic, and optical properties of the GaAs(001)- β2(2x4). In terms of structural properties, AsGa is the most stable defect structure, consistent with experiments. With respect to the electronic structure, band structures revealed the existence of sub-band and midgap states for all defects. The induced sub-bands and midgap states originated from the redistributions of charges towards these defects and neighboring atoms. The presence of these point defects introduced deep energy levels characteristic of EB3 (0.97 eV), EL4 (0.52 eV), and EL2 (0.82 eV) for AsGa, GaAs, GaV, respectively. The optical properties are found to be strongly related to these induced gap states. The calculated onset values in the absorption spectra, corresponding to the energy gaps, confirmed the absorption below the known bulk band gap of 1.43 eV. These support the possible two-step photoabsorption mediated by midgap states as observed in experiments.

First-principles calculation on the thermodynamic and elastic properties of precipitations in Al-Cu alloys

NASA Astrophysics Data System (ADS)

Sun, Dongqiang; Wang, Yongxin; Zhang, Xinyi; Zhang, Minyu; Niu, Yanfei

2016-12-01

First-principles calculations based on density functional theory was used to investigate the structural, thermodynamic and elastic properties of precipitations, θ″, θ‧ and θ, in Al-Cu alloys. The values of lattice constants accord with experimental results well. The structural stability of θ is the best, followed by θ‧ and θ″. In addition, due to the highest bulk modulus, shear modulus and Young's modulus, θ possesses the best reinforcement effect in precipitation hardening process considered only from mechanical properties of perfect crystal. According to the values of B/G, Poisson's ratio and C11-C12, θ‧ has the worst ductility, while θ″ has the best ductility, the ductility of θ is in the middle. The ideal tensile strength of θ″, θ‧ and θ calculated along [100] and [001] directions are 20.87 GPa, 23.11 GPa and 24.70 GPa respectively. The analysis of electronic structure suggests that three precipitations all exhibit metallic character, and number of bonding electrons and bonding strength are the nature of different thermodynamic and elastic properties for θ″, θ‧ and θ.

Calculation of effective transport properties of partially saturated gas diffusion layers

NASA Astrophysics Data System (ADS)

Bednarek, Tomasz; Tsotridis, Georgios

2017-02-01

A large number of currently available Computational Fluid Dynamics numerical models of Polymer Electrolyte Membrane Fuel Cells (PEMFC) are based on the assumption that porous structures are mainly considered as thin and homogenous layers, hence the mass transport equations in structures such as Gas Diffusion Layers (GDL) are usually modelled according to the Darcy assumptions. Application of homogenous models implies that the effects of porous structures are taken into consideration via the effective transport properties of porosity, tortuosity, permeability (or flow resistance), diffusivity, electric and thermal conductivity. Therefore, reliable values of those effective properties of GDL play a significant role for PEMFC modelling when employing Computational Fluid Dynamics, since these parameters are required as input values for performing the numerical calculations. The objective of the current study is to calculate the effective transport properties of GDL, namely gas permeability, diffusivity and thermal conductivity, as a function of liquid water saturation by using the Lattice-Boltzmann approach. The study proposes a method of uniform water impregnation of the GDL based on the "Fine-Mist" assumption by taking into account the surface tension of water droplets and the actual shape of GDL pores.

The structural and electronic properties of amorphous HgCdTe from first-principles calculations

NASA Astrophysics Data System (ADS)

Zhao, Huxian; Chen, Xiaoshuang; Lu, Jianping; Shu, Haibo; Lu, Wei

2014-01-01

Amorphous mercury cadmium telluride (a-MCT) model structures, with x being 0.125 and 0.25, are obtained from first-principles calculations. We generate initial structures by computation alchemy method. It is found that most atoms in the network of amorphous structures tend to be fourfold and form tetrahedral structures, implying that the chemical ordered continuous random network with some coordination defects is the ideal structure for a-MCT. The electronic structure is also concerned. The gap is found to be 0.30 and 0.26 eV for a-Hg0.875Cd0.125Te and a-Hg0.75Cd0.25Te model structures, independent of the composition. By comparing with the properties of crystalline MCT with the same composition, we observe a blue-shift of energy band gap. The localization of tail states and its atomic origin are also discussed.

Analytic method for calculating properties of random walks on networks

NASA Technical Reports Server (NTRS)

Goldhirsch, I.; Gefen, Y.

1986-01-01

A method for calculating the properties of discrete random walks on networks is presented. The method divides complex networks into simpler units whose contribution to the mean first-passage time is calculated. The simplified network is then further iterated. The method is demonstrated by calculating mean first-passage times on a segment, a segment with a single dangling bond, a segment with many dangling bonds, and a looplike structure. The results are analyzed and related to the applicability of the Einstein relation between conductance and diffusion.

Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review.

PubMed

Zhao, Hongxia; Yang, Yong; Shu, Xin; Wang, Yanwei; Ran, Qianping

2018-04-09

First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption models of organic molecules or oligomers on mineral surfaces and interfacial properties obtained from first-principles calculations. The aim of this contribution is to inspire scientists to benefit from first-principle calculations and to apply the similar strategies when studying and tailoring interfacial properties at the atomistic scale, especially for those interested in the design and development of new molecules and new products. Copyright © 2017. Published by Elsevier B.V.

Predictions of thermomagnetic properties of Laves phase compounds: TbAl2, GdAl2 and SmAl2 performed with ATOMIC MATTERS MFA computation system

NASA Astrophysics Data System (ADS)

Michalski, Rafał; Zygadło, Jakub

2018-04-01

Recent calculations of properties of TbAl2 GdAl2 and SmAl2 single crystals, performed with our new computation system called ATOMIC MATTERS MFA are presented. We applied localized electron approach to describe the thermal evolution of Fine Electronic Structure of Tb3+, Gd3+ and Sm3+ ions over a wide temperature range and estimate Magnetocaloric Effect (MCE). Thermomagnetic properties of TbAl2, GdAl2 and SmAl2 were calculated based on the fine electronic structure of the 4f8, 4f7 and 4f5 electronic configuration of the Tb3+ and Gd3+ and Sm3+ ions, respectively. Our calculations yielded: magnetic moment value and direction; single-crystalline magnetization curves in zero field and in external magnetic field applied in various directions m(T,Bext); the 4f-electronic components of specific heat c4f(T,Bext); and temperature dependence of the magnetic entropy and isothermal entropy change with external magnetic field - ΔS(T,Bext). The cubic universal CEF parameters values used for all CEF calculations was taken from literature and recalculated for universal cubic parameters set for the RAl2 series: A4 = +7.164 Ka04 and A6 = -1.038 Ka06. Magnetic properties were found to be anisotropic due to cubic Laves phase C15 crystal structure symmetry. These studies reveal the importance of multipolar charge interactions when describing thermomagnetic properties of real 4f electronic systems and the effectiveness of an applied self-consistent molecular field in calculations for magnetic phase transition simulation.

Effect of wet grinding on structural properties of ball clay

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

Purohit, A., E-mail: anuradha.purohit34@gmail.com; Chander, S.; Dhaka, M. S.

2015-05-15

In this paper, the effect of wet grinding on structural properties of ball clay is undertaken. The wet grinding treatment was performed employing ball and vibro mills for different time spells of 2, 4, 8 and 16 hours. The structural properties were carried out using X-ray diffraction (XRD). The structure of ground samples is found to be simple cubic. The crystallographic parameters are calculated and slight change in lattice constant, inter planner spacing and particle size is observed with grinding treatment. The results are in agreement with the available literature.

A computational NMR study on zigzag aluminum nitride nanotubes

NASA Astrophysics Data System (ADS)

Bodaghi, Ali; Mirzaei, Mahmoud; Seif, Ahmad; Giahi, Masoud

2008-12-01

A computational nuclear magnetic resonance (NMR) study is performed to investigate the electronic structure properties of the single-walled zigzag aluminum nitride nanotubes (AlNNTs). The chemical-shielding (CS) tensors are calculated at the sites of Al-27 and N-15 nuclei in three structural forms of AlNNT including H-saturated, Al-terminated, and N-terminated ones. The structural forms are firstly optimized and then the calculated CS tensors in the optimized structures are converted to chemical-shielding isotropic (CSI) and chemical-shielding anisotropic (CSA) parameters. The calculated parameters reveal that various Al-27 and N-15 nuclei are divided into some layers with equivalent electrostatic properties; furthermore, Al and N can act as Lewis base and acid, respectively. In the Al-terminated and N-terminated forms of AlNNT, in which one mouth of the nanotube is terminated by aluminum and nitrogen nuclei, respectively, just the CS tensors of the nearest nuclei to the mouth of the nanotube are significantly changed due to removal of saturating hydrogen atoms. Density functional theory (DFT) calculations are performed using GAUSSIAN 98 package of program.

Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

DOE PAGES

Zhao, Xin; Ke, Liqin; Nguyen, Manh Cuong; ...

2015-06-23

The structures and magnetic properties of Co-Zr-B alloys near the composition of Co 5Zr with B at. % ≤6% were studied using adaptive genetic algorithm and first-principles calculations. The energy and magnetic moment contour maps as a function of chemical composition were constructed for the Co-Zr-B magnet alloys through extensive structure searches and calculations. We found that Co-Zr-B system exhibits the same structure motif as the “Co 11Zr 2” polymorphs, and such motif plays a key role in achieving strong magnetic anisotropy. Boron atoms were found to be able to substitute cobalt atoms or occupy the “interruption” sites. First-principles calculationsmore » showed that the magnetocrystalline anisotropy energies of the boron-doped alloys are close to that of the high-temperature rhombohedral Co 5Zr phase and larger than that of the low-temperature Co 5.25Zr phase. As a result, our calculations provide useful guidelines for further experimental optimization of the magnetic performances of these alloys.« less

Ab-initio study of C15-type Laves phase superconductor LaRu2

NASA Astrophysics Data System (ADS)

Kholil, Md. Ibrahim; Islam, Md. Shahinur; Rahman, Md. Atikur

2017-01-01

Structural, elastic, electronic, optical, thermodynamic, and superconducting properties of the Laves phase superconductor LaRu2 with Tc 1.63 K were investigated using the first-principles calculations for the first time. The corresponding evaluated structural parameters are in good agreement with the available theoretical values. The different elastic properties like as, elastic constants, bulk modulus B, shear modulus G, Young's modulus E, and Poisson ratio ν were calculated using the Voigt-Reuss-Hill approximation. The ductility nature appears in both values of Cauchy pressure and Pugh's ratio. The band structure and Cauchy pressure shows that the material behaves metallic nature. The calculated total density of state is 6.80 (electrons/eV) of LaRu2. The optical properties such as reflectivity, absorption spectrum, refractive index, dielectric function, conductivity, and energy loss spectrum are also calculated. The photoconductivity reveals the metallic nature of LaRu2 and absorption coefficient is good in the infrared region. The evaluated density and Debye temperature are 9.55 gm/cm3 and 110.51 K, respectively. In addition, the study of thermodynamic properties like as minimum thermal conductivity, melting temperature, and Dulong-Petit limit are 0.26 (Wm-1 K-1), 1,471.65 K, and 74.80 (J/mole K), respectively. Finally, the investigated electron-phonon coupling constant is 0.66 of LaRu2 superconductor.

Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities.

PubMed

Belosludov, Rodion V; Rhoda, Hannah M; Zhdanov, Ravil K; Belosludov, Vladimir R; Kawazoe, Yoshiyuki; Nemykin, Victor N

2016-05-11

A large variety of conceptual three- and fourfold tetraazaporphyrin- and subtetraazaporphyrin-based functional 3D nanocage and nanobarrel structures have been proposed on the basis of in silico design. The designed structures differ in their sizes, topology, porosity, and conjugation properties. The stability of nanocages of Oh symmetry and nanobarrels of D4h symmetry was revealed on the basis of DFT and MD calculations, whereas their optical properties were assessed using a TDDFT approach and a long-range corrected LC-wPBE exchange-correlation functional. It was shown that the electronic structures and vertical excitation energies of the functional nanocage and nanobarrel structures could be easily tuned via their size, topology, and the presence of bridging sp(3) carbon atoms. TDDFT calculations suggest significantly lower excitation energies in fully conjugated nanocages and nanobarrels compared with systems with bridging sp(3) carbon fragments. Based on DFT and TDDFT calculations, the optical properties of the new materials can rival those of known quantum dots and are superior to those of monomeric phthalocyanines and their analogues. The methane gas adsorption properties of the new nanostructures and nanotubes generated by conversion from nanobarrels were studied using an MD simulation approach. The ability to store large quantities of methane (106-216 cm(3) (STP) cm(-3)) was observed in all cases with several compounds being close to or exceeding the DOE target of 180 cm(3) (STP) cm(-3) for material-based methane storage at a pressure of 3.5 MPa and room temperature.

Rapid Analysis of Mass Distribution of Radiation Shielding

NASA Technical Reports Server (NTRS)

Zapp, Edward

2007-01-01

Radiation Shielding Evaluation Toolset (RADSET) is a computer program that rapidly calculates the spatial distribution of mass of an arbitrary structure for use in ray-tracing analysis of the radiation-shielding properties of the structure. RADSET was written to be used in conjunction with unmodified commercial computer-aided design (CAD) software that provides access to data on the structure and generates selected three-dimensional-appearing views of the structure. RADSET obtains raw geometric, material, and mass data on the structure from the CAD software. From these data, RADSET calculates the distribution(s) of the masses of specific materials about any user-specified point(s). The results of these mass-distribution calculations are imported back into the CAD computing environment, wherein the radiation-shielding calculations are performed.

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.

FP-LAPW based investigation of structural, electronic and mechanical properties of CePb{sub 3} intermetallic compound

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; Abraham, Jisha Annie, E-mail: disisjisha@yahoo.com

A theoretical study of structural, electronic, elastic and mechanical properties of CePb{sub 3} intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within the three different forms of generalized gradient approximation (GGA) and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. We have calculated three independent second order elastic constants (C{sub 11}, C{sub 12} and C{sub 44}), which has notmore » been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchy's pressure (C{sub 11}-C{sub 12}). The mechanical properties such as Young's modulus, shear modulus, anisotropic ratio, Poison's ratio have been calculated for the first time using the Voigt–Reuss–Hill (VRH) averaging scheme. The average sound velocities (v{sub m}), density (ρ) and Debye temperature (θ{sub D}) of this compound are also estimated from the elastic constants.« less

Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point.

PubMed

Dearden, John C

2003-08-01

Boiling point, vapor pressure, and melting point are important physicochemical properties in the modeling of the distribution and fate of chemicals in the environment. However, such data often are not available, and therefore must be estimated. Over the years, many attempts have been made to calculate boiling points, vapor pressures, and melting points by using quantitative structure-property relationships, and this review examines and discusses the work published in this area, and concentrates particularly on recent studies. A number of software programs are commercially available for the calculation of boiling point, vapor pressure, and melting point, and these have been tested for their predictive ability with a test set of 100 organic chemicals.

Theoretical and experimental studies on vibrational and nonlinear optic properties of guanidinium 3-nitrobenzoate. Differences and similarity between guanidinium 3-nitrobenzoate and guanidinium 4-nitrobenzoate complexes

NASA Astrophysics Data System (ADS)

Drozd, Marek

2018-03-01

According to literature data two structures of guanidine with nitrobenzoic acids are known. For guanidinium 4-nitrobenzoate the detailed studies of X-ray structure, vibrational and theoretical properties were performed. This compound was classified as second harmonic generator with efficiency of 3.3 times that KDP, standard crystal. On the contrary to mentioned above results for the guanidinium 3-nitrobenzoate the basic X-ray diffraction study was performed, only. On the basis of established crystallographic results, the detailed investigation of geometry and vibrational properties were made on the basis of theoretical calculation. According to this data the equilibrium geometry of investigated molecule was established. On the basis of this calculation the detailed computational studies of vibrational properties were performed. The theoretical IR and Raman frequencies, intensities and PED analysis are presented. Additionally, the NBO charges, HOMO and LUMO shapes and NLO properties of titled crystal were calculated. On the basis of these results the crystal was classified as second order generator in NLO but with bigger efficiency that guanidinium 4-nitorobenzoate compound. The obtained data are compared with experimental crystallographic and vibrational results for real crystal of guanidinium 3-nitrobenzoate. Additionally, the theoretical vibrational spectra are compared with literature calculations of guanidinium 4-nitrobenzoate compound.

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals.

PubMed

Liu, Qi-Jun; Jiao, Zhen; Liu, Fu-Sheng; Liu, Zheng-Tang

2016-06-07

The effects of X-doping (X = S, Se, Te and Po) on the structural, electronic and optical properties of hexagonal CuAlO2 were studied using first-principles density functional theory. The calculated results showed the obtained lattice constants to increase with increasing atomic number, and the X-doping to be energetically more favorable under Al-rich conditions. The calculated electronic properties showed decreased bandgaps with increasing atomic number, which was due to the better covalent hybridizations after sulfuration doping. The enhanced covalency was further confirmed by calculating the Mulliken atomic populations and bond populations. The density of states indicated the increase of the contribution to antibonding from the X-p states to be a benefit for p-type conductivity. Moreover, the X-doping induced a red shift of the absorption edge.

Predicting the properties of the lead alloys from DFT calculations

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

Buimaga-Iarinca, L., E-mail: luiza.iarinca@itim-cj.ro; Calborean, A.

2015-12-23

We provide qualitative results for the physical properties of the lead alloys at atomic scale by using DFT calculations. Our approach is based on the two assumptions: (i) the geometric structure of lead atoms provides a matrix where the alloying elements can take their positions in the structure as substitutions and (ii) there is a small probability of a direct interaction between the alloying elements, thus the interactions of each alloying element may be approximated by the interactions to the lead matrix. DFT calculations are used to investigate the interaction between several types of impurities and the lead matrix formore » low concentrations of the alloying element. We report results such as the enthalpy of formation, charge transfer and mechanical stress induced by the impurities in the lead matrix; these results can be used as qualitative guide in tuning the physico-chemical properties of the lead alloys.« less

Prospective high thermoelectric performance of the heavily p -doped half-Heusler compound CoVSn

DOE PAGES

Shi, Hongliang; Ming, Wenmei; Parker, David S.; ...

2017-05-11

The electronic structure and transport properties of the half-Heusler compound CoVSn are studied in this paper systematically by combining first-principles electronic structure calculations and Boltzmann transport theory. The band structure at the valence-band edge is complex with multiple maxima derived from hybridized transition element d states. The result is a calculated thermopower larger than 200 μV /Κ within a wide range of doping concentrations and temperatures for heavily doped p-type CoVSn. The thermoelectric properties additionally benefit from the corrugated shapes of the hole pockets in our calculated isoenergy surfaces. Our calculated power factor S 2σ/τ (with respect to an averagemore » unknown scattering time) of CoVSn is comparable to that of FeNbSb. A smaller lattice thermal conductivity can be expected from the smaller group velocities of acoustical modes compared to FeNbSb. Finally, overall, good thermoelectric performance for CoVSn can be expected by considering the electronic transport and lattice thermal conductivity.« less

Prospective high thermoelectric performance of the heavily p -doped half-Heusler compound CoVSn

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

Shi, Hongliang; Ming, Wenmei; Parker, David S.

The electronic structure and transport properties of the half-Heusler compound CoVSn are studied in this paper systematically by combining first-principles electronic structure calculations and Boltzmann transport theory. The band structure at the valence-band edge is complex with multiple maxima derived from hybridized transition element d states. The result is a calculated thermopower larger than 200 μV /Κ within a wide range of doping concentrations and temperatures for heavily doped p-type CoVSn. The thermoelectric properties additionally benefit from the corrugated shapes of the hole pockets in our calculated isoenergy surfaces. Our calculated power factor S 2σ/τ (with respect to an averagemore » unknown scattering time) of CoVSn is comparable to that of FeNbSb. A smaller lattice thermal conductivity can be expected from the smaller group velocities of acoustical modes compared to FeNbSb. Finally, overall, good thermoelectric performance for CoVSn can be expected by considering the electronic transport and lattice thermal conductivity.« less

Investigation of the electronic, magnetic and optical properties of {\\sf Co}_{\\sf 2}{\\sf CrZ} (Z = Si, Ge) under pressure—a density functional theory study

NASA Astrophysics Data System (ADS)

Seema, K.; Kumar, Ranjan

2014-01-01

The structural, electronic, magnetic and optical properties of Co-based Heusler compounds, Co2CrZ (Z = Si, Ge), are studied using first-principle density functional theory. The calculations are performed within the generalized gradient approximation. Our calculated structural parameters at 0 GPa agree well with previous available results. The calculated magnetic moment agrees well with the Slater-Pauling (SP) rule. We have studied the effect of pressure on the electronic and magnetic properties of Co2CrSi and Co2CrGe. With an increase in applied pressure, a decrease in cell volume is observed. Under application of external pressure, the valence band and conduction band are shifted downward which leads to a modification of electronic structure. There exists an indirect band gap along Γ-X for both the alloys. Co2CrSi and Co2CrGe retain 100% spin polarization up to 60 and 50 GPa, respectively. The local magnetic moments of the Co and Si (Ge) atoms increase with an increase in pressure whereas the local magnetic moment of the Cr atom decreases. In addition, the optical properties such as dielectric function, absorption spectra, optical conductivity and energy loss function of these alloys have also been investigated. To our knowledge this is the first theoretical prediction of the pressure dependence of the structural, electronic, magnetic and optical properties of Co2CrSi and Co2CrGe.

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.

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

NASA Astrophysics Data System (ADS)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound 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 this compound which obeys the stability criteria for cubic system.

Electronic and mechanic properties of trigonal boron nitride by first-principles calculations

NASA Astrophysics Data System (ADS)

Mei, Hua Yue; Pang, Yong; Liu, Ding Yu; Cheng, Nanpu; Zheng, Shaohui; Song, Qunliang; Wang, Min

2018-07-01

A new boron nitride allotrope with 6 atoms in a unit cell termed as trigonal BN (TBN), which belongs to P3121 space group, is theoretically investigated. Electronic structures, mechanic properties, phonon spectra and other properties were calculated by using first-principles based on density functional theory (DFT). The elastic constants reveal that TBN is mechanically stable. Furthermore, phonon dispersion indicates that TBN is dynamically stable. The calculated bulk modulus and shear modulus of TBN are 323 and 342 GPa, respectively. The calculated Young's modulus are Ex = Ey = 760 GPa, Ez = 959 GPa, indicating that TBN is a super-hard and brittle material. The universal anisotropy index, which is only 0.296, shows its weak anisotropy. Band structure states clearly that TBN is an indirect semiconductor with a band gap of 3.87 eV. The valence bands are mainly composed of N 2p states, and the conduction bands are mainly contributed by B 2p states. Simulated X-ray diffraction patterns (XRD) and Raman spectra were also provided for future experimental characterizations. Due to its band gap and super-hard properties, TBN may possess potential in super-hard, optical and electronic applications.

Understanding Ferromagnetic Phase Stability, Electronic and Transport Properties of BaPaO3 and BaNpO3 from Ab-Initio Calculations

NASA Astrophysics Data System (ADS)

Khandy, Shakeel Ahmad; Gupta, Dinesh C.

2017-10-01

An extensive study of rare-earth perovskite BaPaO3 and BaNpO3 has been performed by first-principles tactics based on density functional theory (DFT), because the delocalized f-electrons play an important role in the band structure formation, to reveal their impact on the overall physical and chemical properties; it has turned out to be an interesting theme. Along with critical radii and thermoelectric properties, two different theories are employed to calculate the structural properties. The DFT and empirically calculated lattice constants are in rational accord with the experimental results. The critical radius calculations show that the BaPaO3 lattice has a smaller oxygen migration activation energy than the BaNpO3. In addition, we discuss the band profile and magnetic moments for these materials, which demonstrate the half-metallic ferromagnetism with a direct energy gap of 3.91 eV for BaPaO3 and an indirect gap of 3.79 eV for BaNpO3. More interestingly, the integral magnetic moments are in accordance with the Slater-Pauling rule.

Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

NASA Astrophysics Data System (ADS)

Takano, Yu; Kobayashi, Nobuhiko; Morikawa, Yoshitada

2018-06-01

Through computer simulations using atomistic models, it is becoming possible to calculate the atomic structures of localized defects or dopants in semiconductors, chemically active sites in heterogeneous catalysts, nanoscale structures, and active sites in biological systems precisely. Furthermore, it is also possible to clarify physical and chemical properties possessed by these nanoscale structures such as electronic states, electronic and atomic transport properties, optical properties, and chemical reactivity. It is sometimes quite difficult to clarify these nanoscale structure-function relations experimentally and, therefore, accurate computational studies are indispensable in materials science. In this paper, we review recent studies on the relation between local structures and functions for inorganic, organic, and biological systems by using atomistic computer simulations.

Membrane protein properties revealed through data-rich electrostatics calculations

PubMed Central

Guerriero, Christopher J.; Brodsky, Jeffrey L.; Grabe, Michael

2015-01-01

SUMMARY The electrostatic properties of membrane proteins often reveal many of their key biophysical characteristics, such as ion channel selectivity and the stability of charged membrane-spanning segments. The Poisson-Boltzmann (PB) equation is the gold standard for calculating protein electrostatics, and the software APBSmem enables the solution of the PB equation in the presence of a membrane. Here, we describe significant advances to APBSmem including: full automation of system setup, per-residue energy decomposition, incorporation of PDB2PQR, calculation of membrane induced pKa shifts, calculation of non-polar energies, and command-line scripting for large scale calculations. We highlight these new features with calculations carried out on a number of membrane proteins, including the recently solved structure of the ion channel TRPV1 and a large survey of 1,614 membrane proteins of known structure. This survey provides a comprehensive list of residues with large electrostatic penalties for being embedded in the membrane potentially revealing interesting functional information. PMID:26118532

Membrane Protein Properties Revealed through Data-Rich Electrostatics Calculations.

PubMed

Marcoline, Frank V; Bethel, Neville; Guerriero, Christopher J; Brodsky, Jeffrey L; Grabe, Michael

2015-08-04

The electrostatic properties of membrane proteins often reveal many of their key biophysical characteristics, such as ion channel selectivity and the stability of charged membrane-spanning segments. The Poisson-Boltzmann (PB) equation is the gold standard for calculating protein electrostatics, and the software APBSmem enables the solution of the PB equation in the presence of a membrane. Here, we describe significant advances to APBSmem, including full automation of system setup, per-residue energy decomposition, incorporation of PDB2PQR, calculation of membrane-induced pKa shifts, calculation of non-polar energies, and command-line scripting for large-scale calculations. We highlight these new features with calculations carried out on a number of membrane proteins, including the recently solved structure of the ion channel TRPV1 and a large survey of 1,614 membrane proteins of known structure. This survey provides a comprehensive list of residues with large electrostatic penalties for being embedded in the membrane, potentially revealing interesting functional information. Copyright © 2015 Elsevier Ltd. All rights reserved.

Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3

PubMed Central

Dong, Linpeng; Jia, Renxu; Xin, Bin; Peng, Bo; Zhang, Yuming

2017-01-01

The structural, electronic, and optical properties of β-Ga2O3 with oxygen vacancies are studied by employing first-principles calculations based on density function theory. Based on the defects formation energies, we conclude the oxygen vacancies are most stable in their fully charge states. The electronic structures and optical properties of β-Ga2O3 are calculated by Generalized Gradient Approximation + U formalisms with the Hubbard U parameters set 7.0 eV and 8.5 eV for Ga and O ions, respectively. The calculated bandgap is 4.92 eV, which is consistent with the experimental value. The static real dielectric constants of the defective structures are increased compared with the intrinsic one, which is attributed to the level caused by the Ga-4s states in the bandgap. Extra peaks are introduced in the absorption spectra, which are related to Ga-4s and O-2p states. Experimentally, β-Ga2O3 films are deposited under different O2 volume percentage with ratio-frequency magnetron sputtering method. The measured results indicate that oxygen vacancies can induce extra emission peaks in the photoluminescence spectrum, the location of these peaks are close to the calculated results. Extra O2 can increase the formation energies of oxygen vacancies and thus reduce oxygen vacancies in β-Ga2O3. PMID:28065936

Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3.

PubMed

Dong, Linpeng; Jia, Renxu; Xin, Bin; Peng, Bo; Zhang, Yuming

2017-01-09

The structural, electronic, and optical properties of β-Ga 2 O 3 with oxygen vacancies are studied by employing first-principles calculations based on density function theory. Based on the defects formation energies, we conclude the oxygen vacancies are most stable in their fully charge states. The electronic structures and optical properties of β-Ga 2 O 3 are calculated by Generalized Gradient Approximation + U formalisms with the Hubbard U parameters set 7.0 eV and 8.5 eV for Ga and O ions, respectively. The calculated bandgap is 4.92 eV, which is consistent with the experimental value. The static real dielectric constants of the defective structures are increased compared with the intrinsic one, which is attributed to the level caused by the Ga-4s states in the bandgap. Extra peaks are introduced in the absorption spectra, which are related to Ga-4s and O-2p states. Experimentally, β-Ga 2 O 3 films are deposited under different O 2 volume percentage with ratio-frequency magnetron sputtering method. The measured results indicate that oxygen vacancies can induce extra emission peaks in the photoluminescence spectrum, the location of these peaks are close to the calculated results. Extra O 2 can increase the formation energies of oxygen vacancies and thus reduce oxygen vacancies in β-Ga 2 O 3 .

Quantum Mechanical Approach to Understanding Structural, Electronic and Mechanical Properties of Intermetallics

DTIC Science & Technology

1989-01-26

Understanding Structural , Electronic and Mechanical Properties of Tntermetallics by A.J. Freeman, Principal Investigator ABSTRACT The primary goal of...like LI or Mg would lower EF into the minimum in the DOS and hence stabilize the L1 2 . A. Structural Phase Stability of Titanium Aluminides Most...34 Structural Stability Calculations in the Titanium -Aluminium System", Conf. on Titanium Aluminides , Wright-Patterson Air Force Base, Nov. 1986

Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons

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

Guerra, T.; Azevedo, S.; Kaschny, J.R.

2017-04-15

Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC{sub 2}N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities ofmore » the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons. - Highlights: • Small discrepancies between distinct bond lengths can influence the formation energy of the BC{sub 2}N nanoribbons. • The electronic behavior of the BC{sub 2}N chevron-type nanoribbons depends on the atomic arrangement and structural symmetries. • There is a strong correlation between the electronic and magnetic properties for the BC{sub 2}N structures.« less

Predicting the Highly Nonlinear Mechanical Properties of Polymeric Materials

NASA Astrophysics Data System (ADS)

Porter, David

2009-06-01

Over the past few years, we have developed models that calculate the highly nonlinear mechanical properties of polymers as a function of temperature, strain and strain rate from their molecular and morphological structure. A review of these models is presented here, with emphasis on combining the fundamental aspects of molecular physics that dictate these properties and the pragmatic need to make realistic predictions for our customers; the designer of new materials and the engineers who use these materials. The models calculate the highly nonlinear mechanical properties of polymers as a function of temperature, strain and strain rate from their molecular structure. The model is based upon the premise that mechanical properties are a direct consequence of energy stored and energy dissipated during deformation of a material. This premise is transformed into a consistent set of structure-property relations for the equation of state, EoS, and the engineering constitutive relations in a polymer by quantifying energy storage and loss at the molecular level of interactions between characteristic groups of atoms in a polymer. These relations are derived from a simple volumetric mean field Lennard-Jones potential function for the potential energy of intermolecular interactions in a polymer. First, properties such as temperature-volume relations and glass transition temperature are calculated directly from the potential function. Then, the `shock' EoS is derived simply by differentiating the potential function with respect to volume, assuming that the molecules cannot relax in the time scales of the deformation. The energy components are then used to predict the dynamic mechanical spectrum of a polymer in terms of temperature and rate. This can be transformed directly into the highly nonlinear stress-strain relations through yield. The constitutive relations are formulated as a set of analytical equations that predict properties directly in terms of a small set of structural parameters that can be calculated directly and independently from the chemical composition and morphology of a polymer. A number of examples are given to illustrate the model and also to show that the method can be applied, with appropriate modifications, to other materials.

Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Sinha, Leena; Karabacak, Mehmet; Narayan, V.; Cinar, Mehmet; Prasad, Onkar

2013-05-01

Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated.

Density functional calculations on structural materials for nuclear energy applications and functional materials for photovoltaic energy applications (abstract only).

PubMed

Domain, C; Olsson, P; Becquart, C S; Legris, A; Guillemoles, J F

2008-02-13

Ab initio density functional theory calculations are carried out in order to predict the evolution of structural materials under aggressive working conditions such as cases with exposure to corrosion and irradiation, as well as to predict and investigate the properties of functional materials for photovoltaic energy applications. Structural metallic materials used in nuclear facilities are subjected to irradiation which induces the creation of large amounts of point defects. These defects interact with each other as well as with the different elements constituting the alloys, which leads to modifications of the microstructure and the mechanical properties. VASP (Vienna Ab initio Simulation Package) has been used to determine the properties of point defect clusters and also those of extended defects such as dislocations. The resulting quantities, such as interaction energies and migration energies, are used in larger scale simulation methods in order to build predictive tools. For photovoltaic energy applications, ab initio calculations are used in order to search for new semiconductors and possible element substitutions for existing ones in order to improve their efficiency.

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.

Ionic structures and transport properties of hot dense W and U plasmas

NASA Astrophysics Data System (ADS)

Hou, Yong; Yuan, Jianmin

2016-10-01

We have combined the average-atom model with the hyper-netted chain approximation (AAHNC) to describe the electronic and ionic structure of uranium and tungsten in the hot dense matter regime. When the electronic structure is described within the average-atom model, the effects of others ions on the electronic structure are considered by the correlation functions. And the ionic structure is calculated though using the hyper-netted chain (HNC) approximation. The ion-ion pair potential is calculated using the modified Gordon-Kim model based on the electronic density distribution in the temperature-depended density functional theory. And electronic and ionic structures are determined self-consistently. On the basis of the ion-ion pair potential, we perform the classical (CMD) and Langevin (LMD) molecular dynamics to simulate the ionic transport properties, such as ionic self-diffusion and shear viscosity coefficients, through the ionic velocity correlation functions. Due that the free electrons become more and more with increasing the plasma temperature, the influence of the electron-ion collisions on the transport properties become more and more important.

First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

NASA Astrophysics Data System (ADS)

Djaadi, Soumaia; Eddine Aiadi, Kamal; Mahtout, Sofiane

2018-04-01

The structures, relative stability and magnetic properties of pure Ge n +1, neutral cationic and anionic SnGe n (n = 1–17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n +1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n < 12 and occupied a core position for n > 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO–LUMO gaps and second-order differences in energy of the pure Ge n +1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b. The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

Nuclear spectroscopy of doubly-even130,132Ba

NASA Astrophysics Data System (ADS)

Gupta, Anuradha; Gupta, Surbhi; Singh, Suram; Bharti, Arun

2018-05-01

A comparative study of some high-spin characteristic nuclear structure properties of doubly-even 130,132Ba nuclei has been made using two microscopic frameworks - CHFB and PSM. The yrast spectra, intrinsic quadrupole moment and deformation systematics of these nuclei have been successfully calculated. Further, the calculated data from both the frameworks is also compared with the available experimental data and a good agreement has been obtained. The present CHFB calculations describes very well the low spin structure of even-even 130,132Ba nuclei whereas PSM calculations provide a qualitative description of the high-spin band structure of doubly-even 130,132Ba nuclei.

The effects of elevated temperatures on the structural properties of fiber composite materials suitable for use in space shuttle and other space vehicles

NASA Technical Reports Server (NTRS)

Wright, M. A.

1972-01-01

The effects of high temperatures on the structural properties of fiber composite materials for use in spacecraft structures are investigated. Various mechanical properties of boron reinforced aluminum alloys were measured. It was observed that cycling these materials through temperatures that varied from room temperature to 425 C could seriously degrade the properties. The extent of the observed effects depended on alloy type and the maximum cyclic temperature used. Results are discussed in terms of upper and lower strength bonds calculated from the strengths of individual fibers.

First-principles study on the electronic structure and elastic properties of Mo2NiB2 doped with V

NASA Astrophysics Data System (ADS)

Li, Jinming; Li, Xiaobo; Gao, Haiyun; Peng, Dian

2018-04-01

The content of this study is to analyze the electronic structure and elastic properties that the different structures of Mo2NiB2 and doping with V of the tetragonal M3B2 (Mo2Ni1‑xVxB2 and Mo2‑yNi1‑yV2yB2) (x = 0.25, 0.5, 0.75 and y = 0.125, 0.25, 0.375) by first-principles calculations based on density functional theory (DFT) combined with the projection-plus-wave method. But the calculated formation energy shows that V atoms prefer to substitute the Mo and Ni atoms of the tetragonal Mo2NiB2. Moreover, with the increase of V content, the formation enthalpy of tetragonal Mo2NiB2 is reduced, and the formation enthalpy of Mo1.625Ni0.625V0.75B2 is the least as ‑53.23 kJ/mol. The calculated elastic constant suffices the condition of mechanical stability, indicate that they are stable. The calculated elastic modulus illustrates that Mo2NiB2 having better mechanical properties when V elements are at Mo and Ni sites instead of Ni sites. The calculated and analyzed density of states of Mo1.625Ni0.625V0.75B2 has the smallest the density of states at the Fermi level indicating that it has the more stable structure. For the theoretical analysis of the first-principles calculations, the addition of 15 atom% of the V and V doping modes of Mo and Ni are preferentially replaced by V atoms of Mo2NiB2 ternary boride has the best performance.

Transport properties and electronic structure of Na0.28PtSi

NASA Astrophysics Data System (ADS)

Itahara, Hiroshi; Suzumura, Akitoshi; Oh, Song-Yul

2017-07-01

We have investigated the electronic structure and properties of Na0.28PtSi, which is a Pt-based intermetallic compound with no reported physical properties. Na0.28PtSi powder with an average grain size of 15 µm was demonstrated to be stable in a strongly acidic aqueous solution. The ab initio calculations revealed that there is a band crossing the Fermi level and that the density of states (DOS) under the Fermi level mainly consists of d orbitals of Pt atoms. Here, we used the model of Na0.25PtSi with an approximately ordered structure (space group I4, full Na site occupation), which was set instead of the reported statistically disordered structure of Na0.28PtSi (I4/mcm, Na site occupancy: 0.258). The calculated electronic structure corresponded to the measured metallic properties of the Na0.28PtSi sintered body: i.e., the electrical resistivity of Na0.28PtSi was increased from 1.77 × 10-8 Ω m at 30 K to 2.67 × 10-7 Ω m at 300 K and the Seebeck coefficient was 0.11 µV K-1 at 300 K.

Hydrostatic pressure effects on the structural, elastic and thermodynamic properties of the complex transition metal hydrides A2OsH6 (A = Mg, Ca, Sr and Ba)

NASA Astrophysics Data System (ADS)

Souadia, Z.; Bouhemadou, A.; Boudrifa, O.; Bin-Omran, S.; Khenata, R.; Al-Douri, Y.

2017-10-01

We report a systematic first-principles density functional theory study on the pressure dependence of the structural parameters, elastic constants and related properties and thermodynamic properties of the complex transition metal hydrides Mg2OsH6, Ca2OsH6, Sr2OsH6 and Ba2OsH6. The calculated structural parameters are in excellent agreement with the existing data in the scientific literature. The single-crystal elastic constants and related properties were predicted using the stress-strain method. The elastic moduli of the polycrystalline aggregates were evaluated via the Voigt-Reuss-Hill approach. The dependences of the lattice parameter, bulk modulus, volume thermal expansion coefficient, isobaric and isochoric heat capacity and Debye temperature on the pressure and temperature, ranging from 0 to 15 GPa and from 0 to 1000 K, respectively, were investigated using the quasi-harmonic Debye model in combination with first-principles calculations.

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, structural, and thermodynamic properties of mixed actinide dioxides (U, Pu, Am) O2 from hybrid density functional theory

NASA Astrophysics Data System (ADS)

Ma, Li; Ray, Asok K.

2010-03-01

As a continuation of our studies of pure actinide metals using hybrid density functional theory,footnotetextR. Atta-Fynn and A. K. Ray, Europhysics Letters, 85, 27008-p1- p6 (2009); Chemical Physics Letters, 482, 223-227 (2009). we present here a systematic study of the electronic and geometric structure properties of mixed actinide dioxides, U0.5Pu0.5O2, U0.5Am0.5O2, Pu0.5Am0.5 O2 and U0.8Pu0.2O2. The fraction of exact Hartree-Fock exchange used was 40%. To investigate the effect of spin-orbit coupling on the ground state electronic and geometric structure properties, computations have been carried out at two theoretical levels, one at the scalar-relativistic level with no spin-orbit coupling and one at the fully relativistic level with spin-orbit coupling. Thermodynamic properties have been calculated by a coupling of first-principles calculation and lattice dynamics.

First-principles study of low-spin LaCoO3 with structurally consistent Hubbard U

NASA Astrophysics Data System (ADS)

Hsu, H.; Umemoto, K.; Cococcioni, M.; Wentzcovitch, R.

2008-12-01

We use the local density approximation + Hubbard U (LDA+U) method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully-optimized atomic structure at different pressures. With structurally consistent U, the fully-optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing U. A discussion on how the Hubbard U affects the electronic and atomic structure of LaCoO3 is also given.

Thermoelectric properties of nanocrystalline Sb2Te3 thin films: experimental evaluation and first-principles calculation, addressing effect of crystal grain size.

PubMed

Morikawa, Satoshi; Inamoto, Takuya; Takashiri, Masayuki

2018-02-16

The effect of crystal grain size on the thermoelectric properties of nanocrystalline antimony telluride (Sb 2 Te 3 ) thin films was investigated by experiments and first-principles studies using a developed relaxation time approximation. The Sb 2 Te 3 thin films were deposited on glass substrates using radio-frequency magnetron sputtering. To change the crystal grain size of the Sb 2 Te 3 thin films, thermal annealing was performed at different temperatures. The crystal grain size, lattice parameter, and crystal orientation of the thin films were estimated using XRD patterns. The carrier concentration and in-plane thermoelectric properties of the thin films were measured at room temperature. A theoretical analysis was performed using a first-principles study based on density functional theory. The electronic band structures of Sb 2 Te 3 were calculated using different lattice parameters, and the thermoelectric properties were predicted based on the semi-classical Boltzmann transport equation in the relaxation time approximation. In particular, we introduced the effect of carrier scattering at the grain boundaries into the relaxation time approximation by estimating the group velocities from the electronic band structures. Finally, the experimentally measured thermoelectric properties were compared with those obtained by calculation. As a result, the calculated thermoelectric properties were found to be in good agreement with the experimental results. Therefore, we can conclude that introducing the effect of carrier scattering at the grain boundaries into the relaxation time approximation contributes to enhance the accuracy of a first-principles calculation relating to nanocrystalline materials.

Thermoelectric properties of nanocrystalline Sb2Te3 thin films: experimental evaluation and first-principles calculation, addressing effect of crystal grain size

NASA Astrophysics Data System (ADS)

Morikawa, Satoshi; Inamoto, Takuya; Takashiri, Masayuki

2018-02-01

The effect of crystal grain size on the thermoelectric properties of nanocrystalline antimony telluride (Sb2Te3) thin films was investigated by experiments and first-principles studies using a developed relaxation time approximation. The Sb2Te3 thin films were deposited on glass substrates using radio-frequency magnetron sputtering. To change the crystal grain size of the Sb2Te3 thin films, thermal annealing was performed at different temperatures. The crystal grain size, lattice parameter, and crystal orientation of the thin films were estimated using XRD patterns. The carrier concentration and in-plane thermoelectric properties of the thin films were measured at room temperature. A theoretical analysis was performed using a first-principles study based on density functional theory. The electronic band structures of Sb2Te3 were calculated using different lattice parameters, and the thermoelectric properties were predicted based on the semi-classical Boltzmann transport equation in the relaxation time approximation. In particular, we introduced the effect of carrier scattering at the grain boundaries into the relaxation time approximation by estimating the group velocities from the electronic band structures. Finally, the experimentally measured thermoelectric properties were compared with those obtained by calculation. As a result, the calculated thermoelectric properties were found to be in good agreement with the experimental results. Therefore, we can conclude that introducing the effect of carrier scattering at the grain boundaries into the relaxation time approximation contributes to enhance the accuracy of a first-principles calculation relating to nanocrystalline materials.

Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations

NASA Astrophysics Data System (ADS)

Xu-Dong, Zhang; Wei, Jiang

2016-02-01

The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L12 structure Al3Tm and Al3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al3Tm and Al3Lu keep their dynamical stabilities in L12 structure up to 100 GPa. The elastic properties and Debye temperatures for Al3Tm and Al3Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the three-dimensional (3D) curved surface of Young’s modulus. The calculated results show that Al3Tm and Al3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al3Tm and Al3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications. Project supported by the Scientific Technology Plan of the Educational Department of Liaoning Province and Liaoning Innovative Research Team in University, China (Grant No. LT2014004) and the Program for the Young Teacher Cultivation Fund of Shenyang University of Technology, China (Grant No. 005612).

Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations.

PubMed

Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei

2017-02-14

Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiC x O 6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young's modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young's modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.

Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations

NASA Astrophysics Data System (ADS)

Liao, Ningbo; Zhang, Miao; Zhou, Hongming; Xue, Wei

2017-02-01

Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiCxO6/5 ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young’s modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young’s modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.

Diffusion model of penetration of a chloride-containing environment in the volume of a constructive element

NASA Astrophysics Data System (ADS)

Ovchinnikov, I. I.; Snezhkina, O. V.; Ovchinnikov, I. G.

2018-06-01

A generalized model of diffusional penetration of a chloride-containing medium into the volume of a compressed reinforced concrete element is considered. The equations of deformation values of reinforced concrete structure are presented, taking into account the degradation of concrete and corrosion of reinforcement. At the initial stage, an applied force calculation of section of the structural element with mechanical properties of the material which are determined by the initial field of concentration of aggressive medium, is carried out. Furthermore, at each discrete instant moment of time, the following properties are determined: the distribution law of concentration for chloride field, corresponding to the parameters of the stress-strain state; the calculation of corrosion damage field of reinforcing elements and the applied force calculation of section of the structural element with parameters corresponding to the distribution of the concentration field and the field of corrosion damage are carried out.

Unique magnetic and thermoelectric properties of chemically functionalized narrow carbon polymers.

PubMed

Zberecki, K; Wierzbicki, M; Swirkowicz, R; Barnaś, J

2017-02-01

We analyze magnetic, transport and thermoelectric properties of narrow carbon polymers, which are chemically functionalized with nitroxide groups. Numerical calculations of the electronic band structure and the corresponding transmission function are based on density functional theory. Transport and thermoelectric parameters are calculated in the linear response regime, with particular interest in charge and spin thermopowers (charge and spin Seebeck effects). Such nanoribbons are shown to have thermoelectric properties described by large thermoelectric efficiency, which makes these materials promising from the application point of view.

Stephan Lany | NREL

Science.gov Websites

scientist with a background in electronic structure calculations for semiconducting materials. He joined Program. Research Interests His research interests include prediction of band-structure, optical , electrical, and transport properties from electronic structure theory; photovoltaic and thermoelectric

Thermodynamic properties of PbTe, PbSe, and PbS: a first-principles study

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

Zhang, Yi; Ke, Xuezhi; Chen, Changfeng

2009-01-01

The recent discovery of novel lead chalcogenide-based thermoelectric materials has attracted great interest. These materials exhibit low thermal conductivity which is closely related to their lattice dynamics and thermodynamic properties. In this paper, we report a systematic study of electronic structures and lattice dynamics of the lead chalcogenides PbX (X=Te, Se, S) using first-principles density functional theory calculations and a direct force-constant method. We calculate the struc- tural parameters, elastic moduli, electronic band structures, dielectric constants, and Born effective charges. Moreover, we determine phonon dispersions, phonon density of states, and phonon softening modes in these materials. Based on the resultsmore » of these calculations, we further employ quasihar- monic approximation to calculate the heat capacity, internal energy, and vibrational entropy. The obtained results are in good agreement with experimental data. Lattice thermal conductivities are evaluated in terms of the Gruneisen parameters. The mode Gruneisen parameters are calculated to explain the anharmonicity in these materials. The effect of the spin-orbit interaction is found to be negligible in determining the thermodynamic properties of PbTe, PbSe, and PbS.« 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

Structural properties and FTIR-Raman spectra of the anti-hypertensive clonidine hydrochloride agent and their dimeric species

NASA Astrophysics Data System (ADS)

Romano, Elida; Davies, Lilian; Brandán, Silvia Antonia

2017-04-01

The structural and vibrational properties of the α-adrenergic agonist clonidine hydrochloride agent and their anionic and dimeric species were studied combining the experimental FT-IR and Raman spectra in solid phase with ab-initio calculations based on the density functional theory (DFT). All the calculations were performed by using the hybrid B3LYP with the 6-31G* and 6-311++G** basis sets. The structural properties for those species were studied employing the Natural Bond Orbital (NBO), Atoms in Molecules theory (AIM) and frontier orbitals calculations. The complete assignments of the FTIR and Raman spectra were performed combining the DFT calculations with the Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology. Very good concordances between the theoretical and experimental spectra were found. In addition, the force constants for those three species were computed and compared with the values reported for similar antihypertensive agents. The ionic nature of the H→Cl bond and the high value of the LP(1)N4 → LP*(1)H18 charge transfer could explain the high reactivity of clonidine hydrochloride in relation to other antihypertensive agent and the strong shifthing of the band assigned to the Nsbnd H stretching mode linked to the Hsbnd Cl bond toward lower wavenumbers.

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.

A density functional theory study of the influence of exchange-correlation functionals on the properties of FeAs.

PubMed

Griffin, Sinéad M; Spaldin, Nicola A

2017-06-01

We use density functional theory within the local density approximation (LDA), LDA  +  U, generalised gradient approximation (GGA), GGA  +  U, and hybrid-functional methods to calculate the properties of iron monoarsenide. FeAs, which forms in the MnP structure, is of current interest for potential spintronic applications as well as being the parent compound for the pnictide superconductors. We compare the calculated structural, magnetic and electronic properties obtained using the different functionals to each other and to experiment, and investigate the origin of a recently reported magnetic spiral. Our results indicate the appropriateness or otherwise of the various functionals for describing FeAs and the related Fe-pnictide superconductors.

Spectroscopic and molecular structure investigation of 2-furanacrylic acid monomer and dimer using HF and DFT methods

NASA Astrophysics Data System (ADS)

Ghalla, H.; Issaoui, N.; Govindarajan, M.; Flakus, H. T.; Jamroz, M. H.; Oujia, B.

2014-02-01

In the present work, we reported a combined experimental and theoretical study on molecular structure and vibrational spectra of 2-furanacrylic acid (abbreviated as 2FAA). The FT-IR and FT-Raman spectra of 2FAA have been recorded in the regions 4000-400 and 4000-100 cm-1. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The monomer and dimer structures of the title molecule have been obtained from Hartree-Fock (HF) and density functional theory (DFT) B3LYP methods with 6-311++G(d,p) as basis set calculations. The vibrational frequencies were calculated by DFT method and compared with the experimental frequencies, which yield good agreement between observed and calculated frequencies. Intermolecular OH⋯O hydrogen bonds are discussed in dimer structure of the molecule. The infrared and Raman spectra were also predicted from the calculated intensities. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. A study on the electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, are performed by time-dependent DFT (TD-DFT) approach. In addition, Milliken atomic charges, possible charge transfer, natural bond orbital (NBO) and AIM topological analysis were performed. Moreover, molecular electrostatic potential (MEP) and the thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase.

Investigation of structural and mechanical properties of rare-earth bismuthide (RBi, R=Ce & Pr) with the NaCl structure at high pressure

NASA Astrophysics Data System (ADS)

Yaduvanshi, Namrata; Kapoor, Shilpa; Singh, Sadhna

2018-05-01

We have investigated the structural and mechanical properties of Cerium and Praseodymium Bismuthides under pressure by means of a three body interaction potential model which includes long range columbic interaction, three body interactions and short range overlap repulsive interaction operative up to second nearest neighbor. These compounds shows transition from NaCl structure to body-centered tetragonal (BCT) structure (distorted CsCl-type P4/mmm). The elastic constants and their properties are also reported. Our calculated results of phase transitions and volume collapses of these compounds show a good agreement with available theoretical and experimental results.

Crystal structure of Au25(SePh)18 nanoclusters and insights into their electronic, optical and catalytic properties

NASA Astrophysics Data System (ADS)

Song, Yongbo; Zhong, Juan; Yang, Sha; Wang, Shuxin; Cao, Tiantian; Zhang, Jun; Li, Peng; Hu, Daqiao; Pei, Yong; Zhu, Manzhou

2014-10-01

The crystal structure of selenolate-capped Au25(SePh)18- nanoclusters has been unambiguously determined for the first time, and provides a solid basis for a deeper understanding of the structure-property relationships. The selenolate-capped Au25 cluster shows noticeable differences from the previously reported Au25(SCH2CH2Ph)18- counterpart, albeit both share the icosahedral Au13 core and semi-ring Au2(SeR)3 or Au2(SR)3 motifs. Distinct differences in the electronic structure and optical, catalytic and electrochemical properties are revealed by the coupling experiments with density functional theory (TD-DFT) calculations. Overall, the successful determination of the Au25(SePh)18- structure removes any ambiguity about its structure, and comparison with the thiolated Au25 counterpart helps us to further understand how the ligands affect the properties of the nanocluster.The crystal structure of selenolate-capped Au25(SePh)18- nanoclusters has been unambiguously determined for the first time, and provides a solid basis for a deeper understanding of the structure-property relationships. The selenolate-capped Au25 cluster shows noticeable differences from the previously reported Au25(SCH2CH2Ph)18- counterpart, albeit both share the icosahedral Au13 core and semi-ring Au2(SeR)3 or Au2(SR)3 motifs. Distinct differences in the electronic structure and optical, catalytic and electrochemical properties are revealed by the coupling experiments with density functional theory (TD-DFT) calculations. Overall, the successful determination of the Au25(SePh)18- structure removes any ambiguity about its structure, and comparison with the thiolated Au25 counterpart helps us to further understand how the ligands affect the properties of the nanocluster. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr04631e

First principles calculations of the magnetic and hyperfine properties of Fe/N/Fe and Fe/O/Fe multilayers in the ground state of cohesive energy

NASA Astrophysics Data System (ADS)

dos Santos, A. V.; Samudio Pérez, C. A.; Muenchen, D.; Anibele, T. P.

2015-01-01

The ground state properties of Fe/N/Fe and Fe/O/Fe multilayers were investigated using the first principles calculations. The calculations were performed using the Linearized Augmented Plane Wave (LAPW) method implemented in the Wien2k code. A supercell consisting of one layer of nitride (or oxide) between two layers of Fe in the bcc structure was used to model the structure of the multilayer. The research in new materials also stimulated theoretical and experimental studies of iron-based nitrides due to their variety of structural and magnetic properties for the potential applications as in high strength steels and for high corrosion resistance. It is obvious from many reports that magnetic iron nitrides such as γ-Fe4N and α-Fe16N2 have interesting magnetic properties, among these a high magnetisation saturation and a high density crimp. However, although Fe-N films and multilayers have many potential applications, they can be produced in many ways and are being extensively studied from the theoretical point of view there is no detailed knowledge of their electronic structure. Clearly, efforts to understand the influence of the nitrogen atoms on the entire electronic structure are needed as to correctly interpret the observed changes in the magnetic properties when going from Fe-N bulk compounds to multilayer structures. Nevertheless, the N atoms are not solely responsible for electronics alterations in solid compounds. Theoretical results showed that Fe4X bulk compounds, where X is a variable atom with increasing atomic number (Z), the nature of bonding between X and adjacent Fe atoms changes from more covalent to more ionic and the magnetic moments of Fe also increase for Z=7, i.e. N. This is an indicative that atoms with a Z number higher than 7, i.e., O, can produce several new alterations in the entire magnetic properties of Fe multilayers. This paper presents the first results of an ab-initio electronic structure calculations, performed for Fe-N and Fe-O multilayers. Firstly, the formation energy and the cohesive energy of the multilayers are discussed. For optimised values, the cohesive energy of the multilayers to obtain the lattice parameters at the equilibrium ground state was used, i.e. a new methodology for this calculus was applied. Secondly, the magnetic properties and hyperfine interactions (magnetic field, electric field gradient and the isomer shift) of the iron atoms of the multilayers are discussed.

A hybrid organic-inorganic perovskite dataset

NASA Astrophysics Data System (ADS)

Kim, Chiho; Huan, Tran Doan; Krishnan, Sridevi; Ramprasad, Rampi

2017-05-01

Hybrid organic-inorganic perovskites (HOIPs) have been attracting a great deal of attention due to their versatility of electronic properties and fabrication methods. We prepare a dataset of 1,346 HOIPs, which features 16 organic cations, 3 group-IV cations and 4 halide anions. Using a combination of an atomic structure search method and density functional theory calculations, the optimized structures, the bandgap, the dielectric constant, and the relative energies of the HOIPs are uniformly prepared and validated by comparing with relevant experimental and/or theoretical data. We make the dataset available at Dryad Digital Repository, NoMaD Repository, and Khazana Repository (http://khazana.uconn.edu/), hoping that it could be useful for future data-mining efforts that can explore possible structure-property relationships and phenomenological models. Progressive extension of the dataset is expected as new organic cations become appropriate within the HOIP framework, and as additional properties are calculated for the new compounds found.

Spectral Response and Diagnostics of Biological Activity of Hydroxyl-Containing Aromatic Compounds

NASA Astrophysics Data System (ADS)

Tolstorozhev, G. B.; Mayer, G. V.; Bel'kov, M. V.; Shadyro, O. I.

2016-08-01

Using IR Fourier spectra and employing quantum-chemical calculations of electronic structure, spectra, and proton-acceptor properties, synthetic derivatives of aminophenol exhibiting biological activity in the suppression of herpes, influenza, and HIV viruses have been investigated from a new perspective, with the aim of establishing the spectral response of biological activity of the molecules. It has been experimentally established that the participation of the aminophenol hydroxyl group in intramolecular hydrogen bonds is characteristic of structures with antiviral properties. A quantum-chemical calculation of the proton-acceptor ability of the investigated aminophenol derivatives has shown that biologically active structures are characterized by a high proton-acceptor ability of oxygen of the hydroxyl group. A correlation that has been obtained among the formation of an intramolecular hydrogen bond, high proton-acceptor ability, and antiviral activity of substituted aminophenols enables us to predict the pharmacological properties of new medical preparations of the given class of compounds.

Computational investigations of the band structure, and thermodynamic and optical features of thorium-based oxide ThGeO4 using the full-potential linearized augmented plane-wave plus local orbital approach

NASA Astrophysics Data System (ADS)

Chiker, F.; Khachai, H.; Mathieu, C.; Bin-Omran, S.; Kada, Belkacem; Sun, Xiao-Wei; Sandeep; Rai, D. P.; Khenata, R.

2018-05-01

In this study, first-principles investigations were performed using the full-potential linearized augmented plane-wave method of the structural and optoelectronic properties of thorium germinate (ThGeO4), a high-K dielectric material. Under ambient conditions, the structural properties calculated for ThGeO4 in the zircon phase were in excellent agreement with the available experimental data. Furthermore, using the modified Becke -Johnson correction method, the calculated band gaps and optical constants accurately described this compound. Finally, the thermal properties were predicted over a temperature range of 0-700 K and pressures up to 11 GPa using the quasi-harmonic Debye model, where the variations in the heat capacity, primitive cell volume, and thermal expansion coefficients were determined successfully.

Ab initio investigation of the structural and electronic properties of amorphous HgTe.

PubMed

Zhao, Huxian; Chen, Xiaoshuang; Lu, Jianping; Shu, Haibo; Lu, Wei

2014-01-29

We present the structure and electronic properties of amorphous mercury telluride obtained from first-principle calculations. The initial configuration of amorphous mercury telluride is created by computation alchemy. According to different exchange–correlation functions in our calculations, we establish two 256-atom models. The topology of both models is analyzed in terms of radial and bond angle distributions. It is found that both the Te and the Hg atoms tend to be fourfold, but with a wrong bond rate of about 10%. The fraction of threefold and fivefold atoms also shows that there are a significant number of dangling and floating bonds in our models. The electronic properties are also obtained. It is indicated that there is a bandgap in amorphous HgTe, in contrast to the zero bandgap for crystalline HgTe. The structures of the band tail and defect states are also discussed.

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.

First principles calculation of thermo-mechanical properties of thoria using Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Malakkal, Linu; Szpunar, Barbara; Zuniga, Juan Carlos; Siripurapu, Ravi Kiran; Szpunar, Jerzy A.

2016-05-01

In this work, we have used Quantum ESPRESSO (QE), an open source first principles code, based on density-functional theory, plane waves, and pseudopotentials, along with quasi-harmonic approximation (QHA) to calculate the thermo-mechanical properties of thorium dioxide (ThO2). Using Python programming language, our group developed qe-nipy-advanced, an interface to QE, which can evaluate the structural and thermo-mechanical properties of materials. We predicted the phonon contribution to thermal conductivity (kL) using the Slack model. We performed the calculations within local density approximation (LDA) and generalized gradient approximation (GGA) with the recently proposed version for solids (PBEsol). We employed a Monkhorst-Pack 5 × 5 × 5 k-points mesh in reciprocal space with a plane wave cut-off energy of 150 Ry to obtain the convergence of the structure. We calculated the dynamical matrices of the lattice on a 4 × 4 × 4 mesh. We have predicted the heat capacity, thermal expansion and the phonon contribution to thermal conductivity, as a function of temperature up to 1400K, and compared them with the previous work and known experimental results.

MODY - calculation of ordered structures by symmetry-adapted functions

NASA Astrophysics Data System (ADS)

Białas, Franciszek; Pytlik, Lucjan; Sikora, Wiesława

2016-01-01

In this paper we focus on the new version of computer program MODY for calculations of symmetryadapted functions based on the theory of groups and representations. The choice of such a functional frame of coordinates for description of ordered structures leads to a minimal number of parameters which must be used for presentation of such structures and investigations of their properties. The aim of this work is to find those parameters, which are coefficients of a linear combination of calculated functions, leading to construction of different types of structure ordering with a given symmetry. A spreadsheet script for simplification of this work has been created and attached to the program.

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.

Structural, optical, and thermal properties of MAX-phase Cr2AlB2

NASA Astrophysics Data System (ADS)

Li, Xiao-Hong; Cui, Hong-Ling; Zhang, Rui-Zhou

2018-04-01

First-principles calculations of the structural, optical, and thermal properties of Cr2AlB2 are performed using the pseudopotential plane-wave method within the generalized gradient approximation (GGA). Calculation of the elastic constant and phonon dispersion indicates that Cr2AlB2 is mechanically and thermodynamically stable. Analysis of the band structure and density of states indicates that Cr2AlB2 is metallic. The thermal properties under increasing temperature and pressure are investigated using the quasi-harmonic Debye model. The results show that anharmonic effects on Cr2AlB2 are important at low temperature and high pressure. The calculated equilibrium primitive cell volume is 95.91 Å3 at T = 300 K, P = 0 GPa. The ability of Cr2AlB2 to resist volume changes becomes weaker with increasing temperature and stronger with increasing pressure. Analysis of optical properties of Cr2AlB2 shows that the static dielectric function of Cr2AlB2 is 53.1, and the refractive index n 0 is 7.3. If the incident light has a frequency exceeding 16.09 eV, which is the plasma frequency of Cr2AlB2, Cr2AlB2 changes from metallic to dielectric material.

Molecular dynamics simulation of thermomechanical properties of montmorillonite crystal. 1. Isolated clay nanoplate.

PubMed

Mazo, Mikhail A; Manevitch, Leonid I; Gusarova, Elena B; Shamaev, Mikhail Yu; Berlin, Alexander A; Balabaev, Nikolay K; Rutledge, Gregory C

2008-03-13

The structure and mechanical properties of clay nanoparticles is a subject of growing interest because of their numerous applications in engineering. We present the results of molecular dynamics simulation for a single nanoplate of pyrophyllite - a 2:1 clay mineral consisting of two tetrahedral sheets of SiO4 and an intervening octahedral AlO6 sheet. Simulations were performed in the temperature interval from 5 to 750 K using the ionic-type potentials of Cygan et al. On this basis the temperature dependences of structural parameters, characterizing both tetrahedral and octahedral sheets as well as single lamella, have been studied. Two slightly different structures were observed in this wide temperature interval. The mechanical properties of the nanoplate were calculated from stress-strain diagrams, which have been obtained at relatively slow rates of deformation (for molecular simulations). Using different types of loading, we calculated the full elasticity tensor and estimated the influence of temperature on its components. We estimated also the bending and torsion stiffnesses of the nanoplate as specific characteristics of this type of particle. Because the nanoplate is atomically thin, a reasonable determination of the thickness is a nontrivial problem, both in the modeling of mechanical properties and in physical interpretation of the obtained data. We propose a procedure for its calculation.

Electronic structure of shandite Co3Sn2S2

NASA Astrophysics Data System (ADS)

Dedkov, Y. S.; Holder, M.; Molodtsov, S. L.; Rosner, H.

2008-03-01

The electronic structure of shandite Co3Sn2S2 was determined by photoelectron spectroscopy and compared with ab initio band structure calculations. Presented results give evidence that this compound has half-metallic ferromagnetic properties.

Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides M2C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt): Ab Initio Calculations

NASA Astrophysics Data System (ADS)

Suetin, D. V.; Shein, I. R.

2018-02-01

Ab initio calculations were used to study the properties of a series of hexagonal (Fe2N-like) subcarbides M2C, where M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt, and to calculate their equilibrium structural parameters, electronic properties, phase stability, elastic constants, compression modulus, shear modulus, Young's modulus, compressibility, Pugh's indicator, Poisson ratio, elastic anisotropy indices, and also hardness, Debye temperature, sound velocity, and low-temperature heat capacity. It is found based on these results that all the subcarbides are mechanically stable; however, their formation energies E form are positive with respect to a mixture of d-metal and graphite. In addition, the calculation of the phonon spectra of these subcarbides shows the existence of negative modes, which indicates their dynamical instability. Thus, a successful synthesis of these subcarbides at normal conditions is highly improbable.

New two-dimensional boron nitride allotropes with attractive electronic and optical properties

NASA Astrophysics Data System (ADS)

Shahrokhi, Masoud; Mortazavi, Bohayra; Berdiyorov, Golibjon R.

2017-03-01

Using first principles calculations, structural, electronic and optical properties of five new 2D boron nitride (BN) allotropes have been studied. The results exhibit that the cohesive energy for all these five new allotrope is positive such as all these systems are stable; therefore, it is possible to synthesize these structures in experiments. It is found that the band gap of all new 2D BN allotropes is smaller than the h-BN sheet. In our calculations the dielectric tensor is derived within the random phase approximation (RPA). Specifically, the dielectric function, refraction index and the loss function, of the 2D BN allotropes are calculated for both parallel and perpendicular electric field polarizations. The results show that the optical spectra are anisotropic along these two polarizations. The results obtained from our calculations are beneficial to practical applications of these 2D BN allotropes in optoelectronics and electronics.

First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure

NASA Astrophysics Data System (ADS)

Li, Pan; Zhang, Jianxin; Ma, Shiyu; Jin, Huixin; Zhang, Youjian; Zhang, Wenyang

2018-06-01

The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν are calculated by the Voigt-Reuss-Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure.

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

Degtyarenko, N. N.; Mazur, E. A., E-mail: eugen-mazur@mail.ru

The structural, electronic, phonon, and other characteristics of the normal phases of phosphorus hydrides with stoichiometry PH{sub k} are analyzed. The properties of the initial substance, namely, diphosphine are calculated. In contrast to phosphorus hydrides with stoichiometry PH{sub 3}, a quasi-two-dimensional phosphorus-stabilized lattice of metallic hydrogen can be formed in this substance during hydrostatic compression at a high pressure. The formed structure with H–P–H elements is shown to be locally stable in phonon spectrum, i.e., to be metastable. The properties of diphosphine are compared with the properties of similar structures of sulfur hydrides.

A comparative first-principles study of structural and electronic properties among memantine, amantadine and rimantadine

NASA Astrophysics Data System (ADS)

Middleton, Kirsten; Zhang, G. P.; Nichols, Michael R.; George, Thomas F.

2012-05-01

Memantine, amantadine and rimantadine are structurally derived from the same diamondoid, adamantane. These derivatives demonstrate therapeutic efficacy in human diseases: memantine for Alzheimer's disease and amantadine and rimantadine for influenza. In order to better understand some of the properties that distinguish these three compounds, we conduct first-principles calculations on their structure and electronic properties. Our results indicate that protonation has a significant effect on the dipole moment, where the dipole moment in protonated memantine is over eight times larger than in the deprotonated form.

Embedded-atom-method study of structural, thermodynamic, and atomic-transport properties of liquid Ni-Al alloys

NASA Astrophysics Data System (ADS)

Asta, Mark; Morgan, Dane; Hoyt, J. J.; Sadigh, Babak; Althoff, J. D.; de Fontaine, D.; Foiles, S. M.

1999-06-01

Structural, thermodynamic, and atomic-transport properties of liquid Ni-Al alloys have been studied by Monte Carlo and molecular-dynamics simulations based upon three different embedded-atom method (EAM) interatomic potentials, namely those due to Foiles and Daw (FD) [J. Mater. Res. 2, 5 (1987)], Voter and Chen (VC) [in Characterization of Defects in Materials, edited by R. W. Siegel et al. MRS Symposia Proceedings. No. 82 (Materials Research Society, Pittsburgh, 1987), p.175] and Ludwig and Gumbsch (LG) [Model. Simul. Mater. Sci. Eng. 3, 533 (1995)]. We present detailed comparisons between calculated results and experimental data for structure factors, atomic volumes, enthalpies of mixing, activities, and viscosities. Calculated partial structure factors are found to be in semiquantitative agreement with published neutron scattering measurements for Ni20Al80 alloys, indicating that short-range order in the liquid phase is qualitatively well described. Calculated thermodynamic properties of mixing are found to agree very well with experimental data for Ni compositions greater than 75 atomic %, while for alloys richer in Al the magnitudes of the enthalpies and entropies of mixing are significantly underestimated. The VC and LG potentials give atomic densities and viscosities in good agreement with experiment for Ni-rich compositions, while FD potentials consistently underestimate both properties at all concentrations. The results of this study demonstrate that VC and LG potentials provide a realistic description of the thermodynamic and atomic transport properties for NixAl1-x liquid alloys with x>=0.75, and point to the limitations of EAM potentials for alloys richer in Al.

Molecular structure, Hirshfeld surface analysis, theoretical investigations and nonlinear optical properties of a novel crystalline chalcone derivative: (E)-1-(5-bromothiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one

NASA Astrophysics Data System (ADS)

Pramodh, B.; Lokanath, N. K.; Naveen, S.; Naresh, P.; Ganguly, S.; Panda, J.

2018-06-01

In the present work, the crystal structure of a novel chalcone derivative, (E)-1-(5-bromothiophen-2-yl)-3-(p-tolyl) prop-2-en-1-one has been confirmed by X-ray diffraction studies. Hirshfeld surface analysis was carried out to explore the intermolecular interactions. From the Hirshfeld surface analysis it was observed that H⋯H (26.7%) and C⋯H (26.3%) are the major contributors to the intermolecular interactions which stabilizes the crystal structure. The coordinates were optimized using the density functional theory (DFT) calculations using B3LYP hybrid functions with 6-31G(d) basis set. The structural parameters obtained from XRD studies compliment with those calculated using DFT calculations. The HOMO and LUMO energy gap was found to be 4.1778 eV. The molecular electrostatic potential (MEP) was plotted to identify the possible reactions sites of the molecule. Further, non-linear optical (NLO) properties were investigated by calculating hyperpolarizabilities which indicate that the title compound would be a potential candidate for the NLO applications.

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

Zhao, Xin; Qiao, Weiye; Li, Yuliang

The structure stabilities and electronic properties are investigated by using ab initio self-consistent-field crystal orbital method based on density functional theory for the one-dimensional (1D) double-wall nanotubes made of n-gon SiO{sub 2} nanotubes encapsulated inside zigzag carbon nanotubes. It is found that formation of the combined systems is energetically favorable when the distance between the two constituents is around the Van der Waals scope. The obtained band structures show that all the combined systems are semiconductors with nonzero energy gaps. The frontier energy bands (the highest occupied band and the lowest unoccupied band) of double-wall nanotubes are mainly derived frommore » the corresponding carbon nanotubes. The mobilities of charge carriers are calculated to be within the range of 10{sup 2}–10{sup 4} cm{sup 2} V{sup −1} s{sup −1} for the hybrid double-wall nanotubes. Young’s moduli are also calculated for the combined systems. For the comparison, geometrical and electronic properties of n-gon SiO{sub 2} nanotubes are also calculated and discussed. - Graphical abstract: Structures and band structures of the optimum 1D Double walls nanotubes. The optimized structures are 3-gon SiO2@(15,0), 5-gon SiO2@(17,0), 6-gon SiO2@(18,0) and 7-gon SiO2@(19,0). - Highlights: • The structure and electronic properties of the 1D n-gon SiO{sub 2}@(m,0)s are studied using SCF-CO method. • The encapsulation of 1D n-gon SiO{sub 2} tubes inside zigzag carbon nanotubes can be energetically favorable. • The 1D n-gon SiO{sub 2}@(m,0)s are all semiconductors. • The mobility of charge carriers and Young’s moduli are calculated.« less

Electronic structure and linear optical properties of ZnSe and ZnSe:Mn.

PubMed

Su, Kang; Wang, Yuhua

2010-03-01

As an important wide band-gap II-VI semiconductor, ZnSe has attracted much attention for its various applications in photo-electronic devices such as blue light-emitting diodes and blue-green diode lasers. Mn-doped ZnSe is an excellent quantum dot material. The electronic structures of the sphalerite ZnSe and ZnSe:Mn were calculated using the Vienna ab initio Simulation Package with ultra-soft pseudo potentials and Material Studio. The calculated equilibrium lattice constants agree well with the experimental values. Using the optimized equilibrium lattice constants, the densities of states and energy band structures were further calculated. By analyzing the partial densities of states, the contributions of different electron states in different atoms were estimated. The p states of Zn mostly contribute to the top of the valence band, and the s states of Zn and the s states of Se have major effects on the bottom of the conduction band. The calculated results of ZnSe:Mn show the band gap was changed from 2.48 to 1.1 eV. The calculated linear optical properties, such as refractive index and absorption spectrum, are in good agreement with experimental values.

Probing the structural evolution and bonding properties of PtnC2-/0 (n = 1-7) clusters by density functional calculations

NASA Astrophysics Data System (ADS)

Lu, Sheng-Jie

2018-05-01

We present a theoretical investigation on the structural evolution and bonding properties of PtnC2-/0 (n = 1-7) clusters using density functional theoretical calculations. The results showed that both anionic and neutral PtnC2 (n = 1-7) clusters primarily adopt 2D planar chain-shaped or ring-based structures. The two C atoms directly interact with each other to form a Csbnd C bond for n = 1-3, while the two C atoms are separated by the Pt atoms for n = 4-7, except for neutral Pt5C2. Pt4C2- anion and Pt4C2 neutral both show σ plus π double delocalized bonding patterns.

Electronic and thermal properties of germanene and stanene by first-principles calculations

NASA Astrophysics Data System (ADS)

Jomehpour Zaveh, S.; Roknabadi, M. R.; Morshedloo, T.; Modarresi, M.

2016-03-01

The electronic, vibrational and thermal properties of germanene and stanene have been investigated based on density functional theory (DFT) and density functional perturbation theory (DFPT). The electronic band structure, total and partial density of states and phonon dispersion spectrum and states are analyzed. The phonon spectrum is positive for all modes in the first Brillouin zone and there is a phonon energy band gap between acoustic and optical modes which is around 50 cm-1 for both structure. The constant-volume specific heats of two structures are calculated by using phonon spectrum and density of states. The spin-orbit coupling (SOC) opens a direct energy band gap at the Dirac point, softens phonon spectrum and decreases phonon group velocity of ZA mode.

Development of interatomic potential of Ge(1- x - y )Si x Sn y ternary alloy semiconductors for classical lattice dynamics simulation

NASA Astrophysics Data System (ADS)

Tomita, Motohiro; Ogasawara, Masataka; Terada, Takuya; Watanabe, Takanobu

2018-04-01

We provide the parameters of Stillinger-Weber potentials for GeSiSn ternary mixed systems. These parameters can be used in molecular dynamics (MD) simulations to reproduce phonon properties and thermal conductivities. The phonon dispersion relation is derived from the dynamical structure factor, which is calculated by the space-time Fourier transform of atomic trajectories in an MD simulation. The phonon properties and thermal conductivities of GeSiSn ternary crystals calculated using these parameters mostly reproduced both the findings of previous experiments and earlier calculations made using MD simulations. The atomic composition dependence of these properties in GeSiSn ternary crystals obtained by previous studies (both experimental and theoretical) and the calculated data were almost exactly reproduced by our proposed parameters. Moreover, the results of the MD simulation agree with the previous calculations made using a time-independent phonon Boltzmann transport equation with complicated scattering mechanisms. These scattering mechanisms are very important in complicated nanostructures, as they allow the heat-transfer properties to be more accurately calculated by MD simulations. This work enables us to predict the phonon- and heat-related properties of bulk group IV alloys, especially ternary alloys.

Static and dynamic structural-sensitivity derivative calculations in the finite-element-based Engineering Analysis Language (EAL) system

NASA Technical Reports Server (NTRS)

Camarda, C. J.; Adelman, H. M.

1984-01-01

The implementation of static and dynamic structural-sensitivity derivative calculations in a general purpose, finite-element computer program denoted the Engineering Analysis Language (EAL) System is described. Derivatives are calculated with respect to structural parameters, specifically, member sectional properties including thicknesses, cross-sectional areas, and moments of inertia. Derivatives are obtained for displacements, stresses, vibration frequencies and mode shapes, and buckling loads and mode shapes. Three methods for calculating derivatives are implemented (analytical, semianalytical, and finite differences), and comparisons of computer time and accuracy are made. Results are presented for four examples: a swept wing, a box beam, a stiffened cylinder with a cutout, and a space radiometer-antenna truss.

Theoretical Study of the Transverse Dielectric Constant of Superlattices and Their Alloys. Ph.D Thesis

NASA Technical Reports Server (NTRS)

Kahen, K. B.

1986-01-01

The optical properties of III to V binary and ternary compounds and GaAs-Al(x)Ga(1-x)As superlattices are determined by calculating the real and imaginary parts of the transverse dielectric constant. Emphasis is given to determining the influence of different material and superlattice parameters on the values of the index of refraction and absorption coefficient. In order to calculate the optical properties of a material, it is necessary to compute its electronic band structure. This was accomplished by introducing a partition band structure approach based on a combination of the vector k x vector p and nonlocal pseudopotential techniques. The advantages of this approach are that it is accurate, computationally fast, analytical, and flexible. These last two properties enable incorporation of additional effects into the model, such as disorder scattering, which occurs for alloy materials and excitons. Furthermore, the model is easily extended to more complex structures, for example multiple quantum wells and superlattices. The results for the transverse dielectric constant and absorption coefficient of bulk III to V compounds compare well with other one-electron band structure models and the calculations show that for small frequencies, the index of refraction is determined mainly by the contibution of the outer regions of the Brillouin zone.

Investigation of the structural, mechanical, dynamical and thermal properties of CsCaF3 and CsCdF3

NASA Astrophysics Data System (ADS)

Salmankurt, Bahadır; Duman, Sıtkı

2016-04-01

The structural, mechanical, dynamical and thermal properties of CsCaF3 and CsCdF3 are presented by using an ab initio pseudopotential method and a linear response scheme, within the generalized gradient approximation. The obtained structural and mechanical properties are in good agreement with other available theoretical and experimental studies. The calculated elastic constants of these materials obey the cubic stability conditions. It has been found that CsCaF3 is brittle whereas CsCdF3 has ductile manner. The full phonon dispersion curves of these materials are reported for the first time in the literature. We have found that calculated phonon modes are positive along the all symmetry directions, indicating that these materials are dynamically stable at the cubic structure. The obtained zone-center phonon modes for CsCaF3 (IR data) are found to be 83 (98) cm-1, 104 (115) cm-1, 120 cm-1, 180 (192) cm-1, 231 (250.5) cm-1, 361 (374) cm-1, 446 (449) cm-1. Also, we have calculated internal energy, Helmholtz free energy, constant-volume specific heat, entropy and Debye temperature as function of temperature. At the 300 K, specific heats are calculated to be 113.36 J mol-1 K-1 and 115.58 J mol-1 K-1 for CsCaF3 and CsCdF3 ,respectively, which are lower than Doulong-Petit limit (12 472 J mol-1 K-1).

FP-LAPW investigation of Al3(Sc1‑xTix) alloys properties in L12 and D022 structures

NASA Astrophysics Data System (ADS)

Khenioui, Youcef; Boulechfar, Rahima; Maazi, Noureddine; Ghemid, Sebti

2018-06-01

The ab-initio calculations based on the density functional theory (DFT) have been performed to study the structural, mechanical, electronic, thermal and thermodynamic properties of Al3Sc and Al3Ti binary compounds and their ternary mixture Al3(Sc1‑xTix) in L12 and D022 structures. The total energy calculations show that the L12 structure is the more stable one. The Al3Sc0.25Ti0.75 undergoes a martensitic transformation and the formation enthalpies and the lattice parameters decrease with increasing concentration x. The elastic constants are determined and the results show that all compounds are mechanically stable and the cubic cells are more easily deformed by shearing than by unidirectional compression. The elastic modulus indicates that the addition of Ti atoms to Al3Sc improves its ductility. The densities of states (DOSs) calculations show the strong spd hybridization which leads to the formation of a pseudo-gap near the Fermi level in ternary alloys. The densities of states at the Fermi level N(EF) confirm the phase stability. The quasi-harmonic Debye model is used to predict the thermal properties such as heat capacity, Debye temperature, Grüneisen parameter and thermal expansion coefficient of the considered alloys. The determination of Gibbs free mixing energy at different concentrations has been used to calculate the T-x diagram.

The DUV Stability of Superlattice-Doped CMOS Detector Arrays

NASA Technical Reports Server (NTRS)

Hoenk, M. E.; Carver, A.; Jones, T.; Dickie, M.; Cheng, P.; Greer, H. F.; Nikzad, S.; Sgro, J.

2013-01-01

In this paper, we present experimental results and band structure calculations that illuminate the unique properties of superlattice-doped detectors. Numerical band structure calculations are presented to analyze the dependencies of surface passivation on dopant profiles and interface trap densities (Figure 3). Experiments and calculations show that quantum-engineered surfaces, grown at JPL by low temperature molecular beam epitaxy, achieve a qualitative as well as quantitative uniqueness in their near-immunity to high densities of surface and interface traps.

Linear Scaling Density Functional Calculations with Gaussian Orbitals

NASA Technical Reports Server (NTRS)

Scuseria, Gustavo E.

1999-01-01

Recent advances in linear scaling algorithms that circumvent the computational bottlenecks of large-scale electronic structure simulations make it possible to carry out density functional calculations with Gaussian orbitals on molecules containing more than 1000 atoms and 15000 basis functions using current workstations and personal computers. This paper discusses the recent theoretical developments that have led to these advances and demonstrates in a series of benchmark calculations the present capabilities of state-of-the-art computational quantum chemistry programs for the prediction of molecular structure and properties.

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.

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.

Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study

NASA Astrophysics Data System (ADS)

Behzadi, Hadi; Roonasi, Payman; Assle taghipour, Khatoon; van der Spoel, David; Manzetti, Sergio

2015-07-01

The quantum chemical calculations at the DFT/B3LYP level of theory were carried out on seven quinoxaline compounds, which have been synthesized as anti-Mycobacterium tuberculosis agents. Three conformers were optimized for each compound and the lowest energy structure was found and used in further calculations. The electronic properties including EHOMO, ELUMO and related parameters as well as electron density around oxygen and nitrogen atoms were calculated for each compound. The relationship between the calculated electronic parameters and biological activity of the studied compounds were investigated. Six similar quinoxaline derivatives with possible more drug activity were suggested based on the calculated electronic descriptors. A mechanism was proposed and discussed based on the calculated electronic parameters and bond dissociation energies.

The structural and magnetic properties of Fe2-xNiGa1+x Heusler alloys

NASA Astrophysics Data System (ADS)

Zhang (张玉洁), Y. J.; Xi (郗学奎), X. K.; Meng (孟凡斌), F. B.; Wang (王文洪), W. H.; Liu (刘恩克), E. K.; Chen (陈京兰), J. L.; Wu (吴光恒), G. H.

2015-04-01

The structural and magnetic properties of Fe2-xNiGa1+x (x=0~1) Heusler alloys have been investigated by experimental observation and calculation. In this system, a structural transition is found as a function of composition. A higher Ga content leads to an atomic-order transformation from Hg2CuTi to B2. The magnetization decreases due to the dilution effect and the competition between the magnetic interactions and enhanced covalent bonding. The calculation of electronic structure indicates that adding Ga enhances the p-d orbital hybridization between the transition-metal and main-group-element atoms at nearest-neighbor distance. A magnetic and a structural phase diagram have been obtained in which the composition dependences of the lattice constant, the ordering temperature and the Curie temperature show cusps at a critical composition of x=0.32.

Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening.

PubMed

Gladysz, Rafaela; Dos Santos, Fabio Mendes; Langenaeker, Wilfried; Thijs, Gert; Augustyns, Koen; De Winter, Hans

2018-03-07

Spectrophores are novel descriptors that are calculated from the three-dimensional atomic properties of molecules. In our current implementation, the atomic properties that were used to calculate spectrophores include atomic partial charges, atomic lipophilicity indices, atomic shape deviations and atomic softness properties. This approach can easily be widened to also include additional atomic properties. Our novel methodology finds its roots in the experimental affinity fingerprinting technology developed in the 1990's by Terrapin Technologies. Here we have translated it into a purely virtual approach using artificial affinity cages and a simplified metric to calculate the interaction between these cages and the atomic properties. A typical spectrophore consists of a vector of 48 real numbers. This makes it highly suitable for the calculation of a wide range of similarity measures for use in virtual screening and for the investigation of quantitative structure-activity relationships in combination with advanced statistical approaches such as self-organizing maps, support vector machines and neural networks. In our present report we demonstrate the applicability of our novel methodology for scaffold hopping as well as virtual screening.

First principles calculation of material properties of group IV elements and III-V compounds

NASA Astrophysics Data System (ADS)

Malone, Brad Dean

This thesis presents first principles calculations on the properties of group IV elements and group III-V compounds. It includes investigations into what structure a material is likely to form in, and given that structure, what are its electronic, optical, and lattice dynamical properties as well as what are the properties of defects that might be introduced into the sample. The thesis is divided as follows: • Chapter 1 contains some of the conceptual foundations used in the present work. These involve the major approximations which allow us to approach the problem of systems with huge numbers of interacting electrons and atomic cores. • Then, in Chapter 2, we discuss one of the major limitations to the DFT formalism introduced in Chapter 1, namely its inability to predict the quasiparticle spectra of materials and in particular the band gap of a semiconductor. We introduce a Green's function approach to the electron self-energy Sigma known as the GW approximation and use it to compute the quasiparticle band structures of a number of group IV and III-V semiconductors. • In Chapter 3 we present a first-principles study of a number of high-pressure metastable phases of Si with tetrahedral bonding. The phases studied include all experimentally determined phases that result from decompression from the metallic beta-Sn phase, specifically the BC8 (Si-III), hexagonal diamond (Si-IV), and R8 (Si-XII). In addition to these, we also study the hypothetical ST12 structure found upon decompression from beta-Sn in germanium. • Our attention is then turned to the first principles calculations of optical properties in Chapter 4. The Bethe-Salpeter equation is then solved to obtain the optical spectrum of this material including electron-hole interactions. The calculated optical spectrum is compared with experimental data for other forms of silicon commonly used in photovoltaic devices, namely the cubic, polycrystalline, and amorphous forms. • In Chapter 5 we present first principles calculations of the quasiparticle and optical excitation spectra of recently predicted silicon and germanium polytypes in the body-centered-tetragonal (bct) structure. The quasiparticle spectra calculated within the GW approximation predict that both silicon and germanium in the bct structure are small band gap materials. The optical spectra are then evaluated by solving the Bethe-Salpeter equation taking into account. • We examine the low-pressure phases of Ge in Chapter 6 by performing first principles calculations of the electronic structure and lattice dynamics of the R8, BC8, ST12, and hexagonal diamond structures of Ge. To aid future experimental investigation, we include predictions of the Raman-active frequencies of these phases as well as present the full phonon dispersion throughout the zone. • In Chapter 7 we demonstrate how first principles calculations can be used to predict new structures. In a study aimed at finding new useful forms of silicon, we use an ab initio random structure searching (AIRSS) method to identify a new phase of silicon in the Ibamstructure. The Ibam phase is found to be semimetallic within density functional theory with a small band overlap, and it is expected that quasiparticle corrections using the GW approximation would yield a semiconducting state with a small band gap. • We present a first-principles study of boron and phosphorus substitutional defects in Si-XII in Chapter 8. Recent result from nanoindentation experiments reveal that the Si-XII phase is semiconducting and has the interesting property that it can be doped n- and p-type at room temperature without an annealing step. Using the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE), we examine the formation energies of the B and P defects at the two distinct atomic sites in Si-XII to find on which site the substitutional defects are more easily accommodated. We also estimate the thermodynamic transition levels of each defect in its relevant charge states. (Abstract shortened by UMI.).

Deciphering chemical order/disorder and material properties at the single-atom level

DOE PAGES

Yang, Yongsoo; Chen, Chien-Chun; Scott, M. C.; ...

2017-02-01

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling ‘real’ materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily onmore » average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. The work presented here combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure–property relationships at the fundamental level.« less

Effect of doping of tin on optoelectronic properties of indium oxide: DFT study

NASA Astrophysics Data System (ADS)

Tripathi, Madhvendra Nath

2015-06-01

Indium tin oxide is widely used transparent conductor. Experimentally observed that 6% tin doping in indium oxide is suitable for optoelectronic applications and more doping beyond this limit degrades the optoelectronic property. The stoichiometry (In32-xSnxO48+x/2; x=0-6) is taken to understand the change in lattice parameter, electronic structure, and optical property of ITO. It is observed that lattice parameter increases and becomes constant after 6% tin doping that is in good agreement of the experimental observation. The electronic structure calculation shows that the high tin doping in indium oxide adversely affects the dispersive nature of the bottom of conduction band of pure indium oxide and decreases the carrier mobility. Optical calculations show that transmittance goes down upto 60% for the tin concentration more than 6%. The present paper shows that how more than 6% tin doping in indium oxide adversely affects the optoelectronic property of ITO.

Role of Boron Element on the Electronic Properties of α-Nb5Si3: A First-Principle Study

NASA Astrophysics Data System (ADS)

Pan, Yong; Lin, Yuanhua

2018-03-01

Transition metal silicides (TMSis) are attracting increasing interest from the microelectronics and nanoelectronic industries. In this paper, we use the first-principles method to investigate the B-doped mechanism and the influence of B on the electronic properties of α-Nb5Si3. The calculated results show that B-doped Nb5Si3 is thermodynamically stable at the ground state. The calculated electronic structure shows that the thermodynamically stable B-doped Nb5Si3 is attributed to the 3D-network B-Si bonds and B-Nb bond. In particular, B element prefers to occupy B -IT4 site in comparison to other sites. Moreover, the calculated band structure indicates that Nb5Si3 exhibits metallic behavior at the ground state. We find that B-doping can improve charge overlap between conduction band and the valence band, which effectively improves the electronic properties of Nb5Si3.

Theoretical study on the vibrational spectra of methoxy- and formyl-dihydroxy- trans-stilbenes and their hydrolytic equilibria

NASA Astrophysics Data System (ADS)

Molnár, Viktor; Billes, Ferenc; Tyihák, Ernő; Mikosch, Hans

2008-02-01

Compounds formed by exchanging one of the resveratrol hydroxy groups to methoxy or formyl groups are biologically important. Quantum chemical DFT calculations were applied for the simulation of some of their properties. Their optimized structures and charge distributions were computed. Based on the calculated vibrational force constants and optimized molecular structure infrared and Raman spectra were calculated. The characteristics of the vibrational modes were determined by normal coordinate analysis. Applying the calculated thermodynamic functions also for resveratrol, methanol, formaldehyde and water, thermodynamic equilibria were calculated for the equilibria between resveratrol and its methyl and formyl substituted derivatives, respectively.

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.

Structural, electronic, mechanical and magnetic properties of rare earth nitrides REN (RE= Pm, Eu and Yb)

NASA Astrophysics Data System (ADS)

Murugan, A.; Rajeswarapalanichamy, R.; Santhosh, M.; Iyakutti, K.

2015-07-01

The structural, electronic and mechanical properties of rare earth nitrides REN (RE=Pm, Eu and Yb) are investigated in NaCl and CsCl, and zinc blende structures using first principles calculations based on density functional theory. The calculated lattice parameters are in good agreement with the available results. Among the considered structures, these nitrides are most stable in NaCl structure. A pressure induced structural phase transition from NaCl to CsCl phase is observed in all these nitrides. The electronic structure reveals that these rare earth nitrides are half metallic at normal pressure. These nitrides are found to be covalent and ionic in the stable phase. The computed elastic constants indicate that these nitrides are mechanically stable and elastically anisotropic. Our results confirm that these nitrides are ferromagnetic in nature. A ferromagnetic to non-magnetic phase transition is observed at the pressures of 21.5 GPa and 46.1 GPa in PmN and YbN respectively.

Thermoelectric properties and thermal stability of layered chalcogenides, TlScQ2, Q = Se, Te.

PubMed

Aswathy, Vijayakumar Sajitha; Sankar, Cheriyedath Raj; Varma, Manoj Raama; Assoud, Abdeljalil; Bieringer, Mario; Kleinke, Holger

2017-12-12

A few thallium based layered chalcogenides of α-NaFeO 2 structure-type are known for their excellent thermoelectric properties and interesting topological insulator nature. TlScQ 2 belongs to this structural category. In the present work, we have studied the electronic structure, electrical and thermal transport properties and thermal stability of the title compounds within the temperature range 2-600 K. Density functional theory (DFT) predicts a metallic nature for TlScTe 2 and a semiconducting nature for TlScSe 2 . DFT calculations also show significant lowering of energies of frontier bands upon inclusion of spin-orbit coupling contribution in the calculation. The electronic structure also shows the simultaneous occurrence of holes and electron pockets for the telluride. Experiments reveal that the telluride shows a semi-metallic behaviour whereas the selenide is a semiconductor. The thermoelectric properties for both the materials were also investigated. Both these materials possess very low thermal conductivity which is an attractive feature for thermoelectrics. However, they lack thermal stability and decompose upon warming above room temperature, as evidenced from high temperature powder X-ray diffraction and thermal analysis.

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.

Understanding luminescence properties of grain boundaries in GaN thin films and their atomistic origin

NASA Astrophysics Data System (ADS)

Yoo, Hyobin; Yoon, Sangmoon; Chung, Kunook; Kang, Seoung-Hun; Kwon, Young-Kyun; Yi, Gyu-Chul; Kim, Miyoung

2018-03-01

We report our findings on the optical properties of grain boundaries in GaN films grown on graphene layers and discuss their atomistic origin. We combine electron backscatter diffraction with cathodoluminescence to directly correlate the structural defects with their optical properties, enabling the high-precision local luminescence measurement of the grain boundaries in GaN films. To further understand the atomistic origin of the luminescence properties, we carefully probed atomic core structures of the grain boundaries by exploiting aberration-corrected scanning transmission electron microscopy. The atomic core structures of grain boundaries show different ordering behaviors compared with those observed previously in threading dislocations. Energetics of the grain boundary core structures and their correlation with electronic structures were studied by first principles calculation.

MCD spectroscopy and TD-DFT calculations of low symmetry subnaphthalocyanine analogs.

PubMed

Mack, John; Otaki, Tatsuya; Durfee, William S; Kobayashi, Nagao; Stillman, Martin J

2014-07-01

Magnetic circular dichroism (MCD) spectroscopy and time-dependent density functional theory (TD-DFT) calculations are used to analyze the electronic structure and optical properties of low-symmetry subnaphthalocyanine analogs with AAB and ABB structures formed during mixed condensations of tetrafluorophthalonitrile and 2,3-naphthalenedicarbonitrile. The results demonstrate that trends observed in the properties of phthalocyanine analogs can be used to fine tune the optical properties so that the Q(0,0) bands lie in the red region, in a manner that does not significantly destabilize the highest occupied molecular orbital (HOMO) energy relative to that of the parent subphthalocyanine ligand. Attempts to study the spectroscopy of anion radical species proved unsuccessful, since they proved to be unstable. Copyright © 2014 Elsevier Inc. All rights reserved.

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

Yang, Yongsoo; Chen, Chien-Chun; Scott, M. C.

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling ‘real’ materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily onmore » average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. The work presented here combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure–property relationships at the fundamental level.« less

First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phase.

PubMed

Bandura, Andrei V; Evarestov, Robert A

2012-07-05

The calculations based on the linear combination of atomic orbitals have been performed for the low-temperature phase of BaTiO(3) crystal. Structural and electronic properties, as well as phonon frequencies were obtained using hybrid PBE0 exchange-correlation functional. The calculated frequencies and total energies at different volumes have been used to determine the equation of state and thermal contribution to the Helmholtz free energy within the quasiharmonic approximation. For the first time, the bulk modulus, volume thermal expansion coefficient, heat capacity, and Grüneisen parameters in BaTiO(3) rhombohedral phase have been estimated at zero pressure and temperatures form 0 to 200 K, based on the results of first-principles calculations. Empirical equation has been proposed to reproduce the temperature dependence of the calculated quantities. The agreement between the theoretical and experimental thermodynamic properties was found to be satisfactory. Copyright © 2012 Wiley Periodicals, Inc.

Rationalizing the photophysical properties of BODIPY laser dyes via aromaticity and electron-donor-based structural perturbations

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

Waddell, Paul G.; Liu, Xiaogang; Zhao, Teng

2015-05-01

The absorption and fluorescence properties of six boron dipyrromethene (BODIPY) laser dyes with simple non-aromatic substituents are rationalized by relating them to observable structural perturbations within the molecules of the dyes. An empirical relationship involving the structure and the optical properties is derived using a combination of single-crystal X-ray diffraction data, quantum chemical calculations and electronic constants: i.e. the tendency of the pyrrole bond lengths towards aromaticity and the UV-vis absorption and fluorescence wavelengths correlating with the electron-donor properties of the substituents. The effect of molecular conformation on the solid-state optical properties of the dyes is also discussed. The findingsmore » in this study also demonstrate the usefulness and limitations of using crystal structure data to develop structure-property relationships in this class of optical materials, contributing to the growing effort to design optoelectronic materials with tunable properties via molecular engineering.« less

First-principles calculations for elastic properties of OsB 2 under pressure

NASA Astrophysics Data System (ADS)

Yang, Jun-Wei; Chen, Xiang-Rong; Luo, Fen; Ji, Guang-Fu

2009-11-01

The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.

Electronic and Piezoelectric properties of half-Heusler compounds: A first principles study

NASA Astrophysics Data System (ADS)

Rai, D. P.; Sandeep; Shankar, A.; Aly, Abeer E.; Patra, P. K.; Thapa, R. K.

2016-10-01

We have investigated the semiconducting and piezoelectric properties of bulk MNiSn (M=Ti, Zr, Hf) type a half-Heusler compound with cubic F-43m symmetry by means of density functional theory (DFT). For electron exchange correlation a generalized gradient approximation (GGA) was used. Special attention was paid to establish a most favourble ground state configuration on magnetic as well as non-magnetic ordering. With fully optimized structure the electronic and ferroelectric calculation was performed. The formation of band gap was discussed on the basis of d-d orbital hybridization. Further we have calculated the spontaneous polarization by means of structural deformation.

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.

Electronic Structure of I-M8Ga16Sn30 (M = Ba, Sr, Yb) by First-Principles Calculation

NASA Astrophysics Data System (ADS)

Wang, Jin-song; Liu, Hong-xia; Deng, Shuping; Li, De-cong; Shen, Lan-xian; Cheng, Feng; Deng, Shu-kang

2017-05-01

Sn-based clathrates possess excellent thermoelectric properties ascribed to their higher Seebeck coefficient and lower thermal conductivity. Guest atoms significantly modulate the thermoelectric properties of Sn-based calculates because of their diverse atomic radius and interactions with framework atoms. Thus, we explored the electronic structure of I-M8Ga16Sn30 (M = Ba, Sr, Yb) by first-principles calculation. Results revealed significant differences between Yb8Ga16Sn30 and M8Ga16Sn30 (M = Ba, Sr,). In particular, the Yb-filled compound substitution possesses lowest formation energy and the off-center distance of the Yb atom is the largest compared with the other structures. I-M8Ga16Sn30 (M = Ba, Sr, Yb) is an indirect band gap semiconductor, and the enhanced hybridization effect between the guest and framework atoms' orbits exists because the Yb f orbit results in a decrease in band gap. Ba- and Sr-filled clathrates have similar valence bands but slightly different conduction bands; however, Yb8Ga16Sn30 possess the spiculate density of states near the Fermi level that reveals excellent thermoelectric properties.

ACTOMP - AUTOCAD TO MASS PROPERTIES

NASA Technical Reports Server (NTRS)

Jones, A.

1994-01-01

AutoCAD to Mass Properties was developed to facilitate quick mass properties calculations of structures having many simple elements in a complex configuration such as trusses or metal sheet containers. Calculating the mass properties of structures of this type can be a tedious and repetitive process, but ACTOMP helps automate the calculations. The structure can be modelled in AutoCAD or a compatible CAD system in a matter of minutes using the 3-Dimensional elements. This model provides all the geometric data necessary to make a mass properties calculation of the structure. ACTOMP reads the geometric data of a drawing from the Drawing Interchange File (DXF) used in AutoCAD. The geometric entities recognized by ACTOMP include POINTs, 3DLINEs, and 3DFACEs. ACTOMP requests mass, linear density, or area density of the elements for each layer, sums all the elements and calculates the total mass, center of mass (CM) and the mass moments of inertia (MOI). AutoCAD utilizes layers to define separate drawing planes. ACTOMP uses layers to differentiate between multiple types of similar elements. For example if a structure is made of various types of beams, modeled as 3DLINEs, each with a different linear density, the beams can be grouped by linear density and each group placed on a separate layer. The program will request the linear density of 3DLINEs for each new layer it finds as it processes the drawing information. The same is true with POINTs and 3DFACEs. By using layers this way a very complex model can be created. POINTs are used for point masses such as bolts, small machine parts, or small electronic boxes. 3DLINEs are used for beams, bars, rods, cables, and other similarly slender elements. 3DFACEs are used for planar elements. 3DFACEs may be created as 3 or 4 Point faces. Some examples of elements that might be modelled using 3DFACEs are plates, sheet metal, fabric, boxes, large diameter hollow cylinders and evenly distributed masses. ACTOMP was written in Microsoft QuickBasic (Version 2.0). It was developed for the IBM PC microcomputer and has been implemented on an IBM PC compatible under DOS 3.21. ACTOMP was developed in 1988 and requires approximately 5K bytes to operate.

DFT calculation and experimental study on structural, optical and magnetic properties of Co-doped SrTiO3

NASA Astrophysics Data System (ADS)

Sikam, Pornsawan; Moontragoon, Pairot; Sararat, Chayanin; Karaphun, Attaphol; Swatsitang, Ekaphan; Pinitsoontorn, Supree; Thongbai, Prasit

2018-07-01

SrTiO3 (STO) is an attractive material that offers a wide range of technological applications, e.g., ferroelectricity, solar cell and photocatalysis. An application that the STO might be utilized is diluted magnetic semiconductors. Here, we would like to improve magnetic property of the STO by Ti site substitution using Co atoms. In this work, we present the structural, optical and magnetic properties of perfect and oxygen defect structures of STO and Co-doped SrTiO3 via experimental and theoretical aspects. In first-principles calculation, the structural properties, electronic band structure and magnetic properties of undoped STO and Co-doped STO supercells have been investigated by density functional theory using GGA with Hubbard model scheme (GGA+U) on Vienna Ab initio Simulation Package (VASP). In calculation detail, pure phase of STO with nanometer scale size of undoped STO and Co-doped STO have been synthesized using hydrothermal technique. The findings obtained from DFT computation reveal that the new states in gap between the valence band and conduction band of the STO were induced after Co atom was doped into the host structure. These impurity states narrow the band gap corresponding to experimental results. In addition, band splitting was observed on O defect and dopant systems, indicating that missing O and doping Co on STO could induce magnetization on none-magnetic material of STO. In case of synthesized powder, ferromagnetic behaviors are determined in the dopant system annealed in Ar. Additionally, another appreciated point of Co doping is that surface area of the STO is improved. Thus, it is expected that the surface activity, such as photocatalytic performance, of the STO will be enhanced. From all referred results, they introduce that the Co-doped STO might be a potential candidate to be a photocatalyst for the high photocatalytic performance under visible light radiation and the diluted magnetic semiconductor in spintronic devices.

MEMS Calculator

National Institute of Standards and Technology Data Gateway

SRD 166 MEMS Calculator (Web, free access)   This MEMS Calculator determines the following thin film properties from data taken with an optical interferometer or comparable instrument: a) residual strain from fixed-fixed beams, b) strain gradient from cantilevers, c) step heights or thicknesses from step-height test structures, and d) in-plane lengths or deflections. Then, residual stress and stress gradient calculations can be made after an optical vibrometer or comparable instrument is used to obtain Young's modulus from resonating cantilevers or fixed-fixed beams. In addition, wafer bond strength is determined from micro-chevron test structures using a material test machine.

Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

DOE PAGES

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

2018-03-13

Here, we discuss perspectives and challenges in applying density functional theory for the calculation of spectroscopic properties of platinum group metal (PGM)-free electrocatalysts for oxygen reduction. More specifically, we discuss recent advances in the density functional theory calculations of core-level shifts in binding energies of N 1s electrons as measured by X-ray photoelectron spectroscopy. The link between the density functional theory calculations, the electrocatalytic performance of the catalysts, and structural analysis using modern spectroscopic techniques is expected to significantly increase our understanding of PGM-free catalysts at the molecular level.

Understanding PGM-free Catalysts by Linking Density Functional Theory Calculations and Structural Analysis: Perspectives and Challenges

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

Gonzales, Ivana; Artyushkova, Kateryna; Atanassov, Plamen

Here, we discuss perspectives and challenges in applying density functional theory for the calculation of spectroscopic properties of platinum group metal (PGM)-free electrocatalysts for oxygen reduction. More specifically, we discuss recent advances in the density functional theory calculations of core-level shifts in binding energies of N 1s electrons as measured by X-ray photoelectron spectroscopy. The link between the density functional theory calculations, the electrocatalytic performance of the catalysts, and structural analysis using modern spectroscopic techniques is expected to significantly increase our understanding of PGM-free catalysts at the molecular level.

PCM/TD-DFT analysis of 1-bromo-2,3-dichlorobenzene--a combined study of experimental (FT-IR and FT-Raman) and theoretical calculations.

PubMed

Arivazhagan, M; Muniappan, P; Meenakshi, R; Rajavel, G

2013-03-15

This study represents an integral approach towards understanding the electronic and structural aspects of 1-bromo-2,3-dichlorobenzene (BDCB). The experimental spectral bands were structurally assigned with the theoretical calculation, and the thermodynamic properties of the studied compound were obtained from the theoretically calculated frequencies. The relationship between the structure and absorption spectrum and effects of solvents have been discussed. It turns that the hybrid PBE1PBE functional with 6-311+G(d,p) basis provide reliable λ(max) when solvent effects are included in the model. The NBO analysis reveals that the studied compound presents a structural characteristic of electron-transfer within the compound. The frontier molecular orbitals (HOMO-LUMO) are responsible for the electron polarization and electron-transfer properties. The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MESP). Besides, (13)C and (1)H have been calculated using the gauge-invariant atomic orbital (GIAO) method. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. Furthermore, the studied compound can be used as a good nonlinear optical material due to the higher value of first hyper polarizability (5.7 times greater than that of urea (0.37289×10(-30) esu)). Finally, it is worth to mentioning that solvent induces a considerable red shift of the absorption maximum going from the gas phase, and a slight blue shift of the transition S(0)→S(1) going from less polar to more polar solvents. Copyright © 2012 Elsevier B.V. All rights reserved.

Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties

PubMed Central

Fan, Qingyang; Chai, Changchun; Wei, Qun; Yang, Yintang

2016-01-01

We systematically studied the physical properties of a novel superhard (t-C3N4) and a novel hard (m-C3N4) C3N4 allotrope. Detailed theoretical studies of the structural properties, elastic properties, density of states, and mechanical properties of these two C3N4 phases were carried out using first-principles calculations. The calculated elastic constants and the hardness revealed that t-C3N4 is ultra-incompressible and superhard, with a high bulk modulus of 375 GPa and a high hardness of 80 GPa. m-C3N4 and t-C3N4 both exhibit large anisotropy with respect to Poisson’s ratio, shear modulus, and Young’s modulus. Moreover, m-C3N4 is a quasi-direct-bandgap semiconductor, with a band gap of 4.522 eV, and t-C3N4 is also a quasi-direct-band-gap semiconductor, with a band gap of 4.210 eV, with the HSE06 functional. PMID:28773550

Electronic Structure and Optical Properties of Cu2ZnGeSe4 : First-Principles Calculations and Vacuum-Ultraviolet Spectroscopic Ellipsometric Studies

NASA Astrophysics Data System (ADS)

Choi, S. G.; Park, J.-S.; Donohue, A. L.; Christensen, S. T.; To, B.; Beall, C.; Wei, S.-H.; Repins, I. L.

2015-11-01

Cu2ZnGeSe4 is of interest for the development of next-generation thin-film photovoltaic technologies. To understand its electronic structure and related fundamental optical properties, we perform first-principles calculations for three structural variations: kesterite, stannite, and primitive-mixed CuAu phases. The calculated data are compared with the room-temperature dielectric function ɛ =ɛ1+i ɛ2 spectrum of polycrystalline Cu2ZnGeSe4 determined by vacuum-ultraviolet spectroscopic ellipsometry in the photon-energy range of 0.7 to 9.0 eV. Ellipsometric data are modeled with the sum of eight Tauc-Lorentz oscillators, and the best-fit model yields the band-gap and Tauc-gap energies of 1.25 and 1.19 eV, respectively. A comparison of overall peak shapes and relative intensities between experimental spectra and the calculated ɛ data for three structural variations suggests that the sample may not have a pure (ordered) kesterite phase. The complex refractive index N =n +i k , normal-incidence reflectivity R , and absorption coefficients α are calculated from the modeled ɛ spectrum, which are also compared with those of Cu2ZnSnSe4 . The spectral features for Cu2ZnGeSe4 appear to be weaker and broader than those for Cu2ZnSnSe4 , which is possibly due to more structural imperfections presented in Cu2ZnGeSe4 than Cu2ZnSnSe4 .

Structural and optical properties of Bi2O3-B2O3-CdO-Na2O glass system for gamma ray shielding applications

NASA Astrophysics Data System (ADS)

Dogra, Mridula; Singh, K. J.; Kaur, Kulwinder

2018-05-01

Quaternary system of the composition (0.15+x) Bi2O3-(0.55-x) B2O3-0.15CdO-0.15Na2O (where x=0, 0.1, 0.3 and 0.5 mole fraction) has been synthesized using melt-quenching technique. Gamma ray shielding properties are measured in terms of mass attenuation coefficient and half value layer at photon energies 662, 1173 and 1332 keV. These parameters are compared with standard nuclear radiation shielding `barite and ferrite' concretes. The results reflect better radiation shielding properties as compared to barite and ferrite concretes. Effective atomic number is calculated at photon energies 662 and 1173 keV. Density, molar volume and XRD studies are analyzed to know physical and structural properties of the glass system. Optical band gap, refractive index and molar refraction are calculated from UV-Visible measurements. Decrease in optical band gap and increase in molar refraction have been observed indicating the increase of non-bridging oxygens in the structure.

Structural and elastoplastic properties of β -Ga2O3 films grown on hybrid SiC/Si substrates

NASA Astrophysics Data System (ADS)

Osipov, A. V.; Grashchenko, A. S.; Kukushkin, S. A.; Nikolaev, V. I.; Osipova, E. V.; Pechnikov, A. I.; Soshnikov, I. P.

2018-04-01

Structural and mechanical properties of gallium oxide films grown on (001), (011) and (111) silicon substrates with a buffer layer of silicon carbide are studied. The buffer layer was fabricated by the atom substitution method, i.e., one silicon atom per unit cell in the substrate was substituted by a carbon atom by chemical reaction with carbon monoxide. The surface and bulk structure properties of gallium oxide films have been studied by atomic-force microscopy and scanning electron microscopy. The nanoindentation method was used to investigate the elastoplastic characteristics of gallium oxide, and also to determine the elastic recovery parameter of the films under study. The ultimate tensile strength, hardness, elastic stiffness constants, elastic compliance constants, Young's modulus, linear compressibility, shear modulus, Poisson's ratio and other characteristics of gallium oxide have been calculated by quantum chemistry methods based on the PBESOL functional. It is shown that all these properties of gallium oxide are essentially anisotropic. The calculated values are compared with experimental data. We conclude that a change in the silicon orientation leads to a significant reorientation of gallium oxide.

Structural and elastic properties of La{sub 2}Mg{sub 17} from first-principles calculations

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

Luo, Tao-Peng; Ma, Li; Pan, Rong-Kai

2013-10-15

Structural and elastic properties of La{sub 2}Mg{sub 17} with layer structure have been investigated within framework of the density functional theory. Different from the general layer-structured materials, the obtained c/a is less than unity. The calculated elastic constants C{sub 33} is larger than C{sub 11}, being novel in comparison with other alloys with layer structure. The calculated bulk, shear and Young’s modulus of La{sub 2}Mg{sub 17} are higher than other Mg–La alloys with higher La content, implying the stronger covalent bonding. Moreover, the elastic isotropies of La{sub 2}Mg{sub 17} are more excellent. The electronic structure within basal plane is highlymore » symmetric, and the electronic interaction within basal plane is slightly weaker than one between basal planes, which reveal the underlying mechanism for the structural and elastic properties of La{sub 2}Mg{sub 17}. - Graphical abstract: The crystal structure (a) and the atomic positions for (b) (0 0 0 2), (c) (0 0 0 4) and (d) (1 2{sup ¯} 1 0) plane of La{sub 2}Mg{sub 17}. Display Omitted - Highlights: • The c/a of La{sub 2}Mg{sub 17} is anomalously less than unity. • It is novel that for La{sub 2}Mg{sub 17} the elastic constants C{sub 33} is larger than C{sub 11}. • The elastic modulus of La{sub 2}Mg{sub 17} is higher than other Mg–La alloys. • The elastic isotropy of La{sub 2}Mg{sub 17} is excellent. • The electronic structure within basal plane is highly symmetric.« less

Structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds

NASA Astrophysics Data System (ADS)

Liu, Yangzhen; Xing, Jiandong; Fu, Hanguang; Li, Yefei; Sun, Liang; Lv, Zheng

2017-08-01

The properties of sulfides are important in the design of new iron-steel materials. In this study, first-principles calculations were used to estimate the structural stability, mechanical properties, electronic structures and thermal properties of XS (X = Ti, V, Cr, Mn, Fe, Co, Ni) binary compounds. The results reveal that these XS binary compounds are thermodynamically stable, because their formation enthalpy is negative. The elastic constants, Cij, and moduli (B, G, E) were investigated using stress-strain and Voigt-Reuss-Hill approximation, respectively. The sulfide anisotropy was discussed from an anisotropic index and three-dimensional surface contours. The electronic structures reveal that the bonding characteristics of the XS compounds are a mixture of metallic and covalent bonds. Using a quasi-harmonic Debye approximation, the heat capacity at constant pressure and constant volume was estimated. NiS possesses the largest CP and CV of the sulfides.

Theoretical Calculations of Refractive Properties for Hg3Te2Cl2 Crystals

NASA Astrophysics Data System (ADS)

Bokotey, O. V.

2016-05-01

This paper reviews the optical properties, such as refractive index, optical dielectric constant, and reflection coefficient of the Hg3Te2Cl2 crystals. The applications of the Hg3X2Y2 crystals as electronic, optical, and optoelectronic devices are very much determined by the nature and magnitude of these fundamental material properties. The origin of chemical bonding in the crystals is very important for definition of the physical and chemical properties. The main structural feature of the Hg3X2Y2 crystals is the presence of covalent pyramids [XHg3] and linear X-Hg-X groups. Optical properties are calculated according to the model proposed by Harrison. The refractive index in the spectral region far from the absorption edge is determined within the generalized single-oscillator model. The calculated results are found to be in good agreement with experimental data.

Electronic and optical properties of nanocrystalline WO3 thin films studied by optical spectroscopy and density functional calculations

NASA Astrophysics Data System (ADS)

Johansson, Malin B.; Baldissera, Gustavo; Valyukh, Iryna; Persson, Clas; Arwin, Hans; Niklasson, Gunnar A.; Österlund, Lars

2013-05-01

The optical and electronic properties of nanocrystalline WO3 thin films prepared by reactive dc magnetron sputtering at different total pressures (Ptot) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low Ptot show absorption in the near infrared due to polarons, which is attributed to a strained film structure. Analysis of the optical data yields band-gap energies Eg ≈ 3.1 eV, which increase with increasing Ptot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO3, and monoclinic γ- and ε-WO3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO3 and γ-WO3 phases are found to have very similar electronic properties, with weak dispersion of the valence and conduction bands, consistent with a direct band-gap. Analysis of the joint density of states shows that the optical absorption around the band edge is composed of contributions from forbidden transitions (>3 eV) and allowed transitions (>3.8 eV). The calculations show that Eg in ε-WO3 is higher than in the δ-WO3 and γ-WO3 phases, which provides an explanation for the Ptot dependence of the optical data.

A complete assignment of the vibrational spectra of 2-furoic acid based on the structures of the more stable monomer and dimer

NASA Astrophysics Data System (ADS)

Ghalla, Houcine; Issaoui, Noureddine; Castillo, María Victoria; Brandán, Silvia Antonia; Flakus, Henryk T.

2014-03-01

The structural and vibrational properties of cyclic dimer of 2-furoic acid (2FA) were predicted by combining the available experimental infrared and Raman spectra in the solid phase and ab initio calculations based on density functional theory (DFT) with Pople's basis sets. The calculations show that there are two cyclic dimers for the title molecule that have been theoretically determined in the gas phase, and that only one of them, cis conformer, is present in the solid phase. The complete assignment of the 66 normal vibrational modes for the cis cyclic dimer was performed using the Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology. Four strong bands in the infrared spectrum at 1583, 1427, 1126 and 887 cm-1 and the group of bands in the Raman spectrum at 1464, 1452, 1147, 1030, 885, 873, 848, 715 and 590 cm-1 are characteristic of the dimeric form of 2FA in the solid phase. In this work, the calculated structural and vibrational properties of both dimeric species were analyzed and compared between them. In addition, three types of atomic charges, bond orders, possible charge transfer, topological properties of the furan rings, Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) theory calculations were employed to study the stabilities and intermolecular interactions of the both dimers of 2FA.

Crystal growth, electronic structure and optical properties of Sr2Mg(BO3)2

NASA Astrophysics Data System (ADS)

Lv, Xianshun; Wei, Lei; Wang, Xuping; Xu, Jianhua; Yu, Huajian; Hu, Yanyan; Zhang, Huadi; Zhang, Cong; Wang, Jiyang; Li, Qinggang

2018-02-01

Single crystals of Sr2Mg(BO3)2 (SMBO) were grown by Kyropoulos method. X-ray powder diffraction (XRD) analysis, transmission spectrum, thermal properties, band structure, density of states and charge distribution as well as Raman spectra of SMBO were described. The as-grown SMBO crystals show wide transparency range with UV cut-off below 180 nm. A direct band gap of 4.66 eV was obtained from the calculated electronic structure results. The calculated band structure and density of states results indicated the top valence band is determined by O 2p states whereas the low conduction band mainly consists of Sr 5s states. Twelve Raman peaks were observed in the experimental spectrum, fewer than the number predicted by the site group analysis. Raman peaks of SMBO were assigned combining first-principle calculation and site group analysis results. The strongest peak at 917 cm-1 in the experimental spectrum is assigned to symmetric stretching mode A1‧(ν1) of free BO3 units. SMBO is a potential Raman crystal which can be used in deep UV laser frequency conversion.

A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB

NASA Astrophysics Data System (ADS)

Zhang, Junqin; Zhao, Bin; Ma, Huihui; Wei, Qun; Yang, Yintang

2018-04-01

The structural, mechanical and electronic properties of the NaCl-type structure TiB are theoretically calculated based on the first principles. The density of states of TiB shows obvious density peaks at -0.70eV. Furthermore, there exists a pseudogap at 0.71eV to the right of the Fermi level. The calculated structural and mechanical parameters (i.e., bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal elastic anisotropy index) were in good agreement both with the previously reported experimental values and theoretical results at zero pressure. The mechanical stability criterion proves that TiB at zero pressure is mechanistically stable and exhibits ductility. The universal anisotropic index and the 3D graphics of Young's modulus are also given in this paper, which indicates that TiB is anisotropy under zero pressure. Moreover, the effects of applied pressures on the structural, mechanical and anisotropic elastic of TiB were studied in the range from 0 to 100GPa. It was found that ductility and anisotropy of TiB were enhanced with the increase of pressure.

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

PubMed Central

Yamashita, Takefumi; Peng, Yuxing; Knight, Chris; Voth, Gregory A.

2012-01-01

It is a computationally demanding task to explicitly simulate the electronic degrees of freedom in a system to observe the chemical transformations of interest, while at the same time sampling the time and length scales required to converge statistical properties and thus reduce artifacts due to initial conditions, finite-size effects, and limited sampling. One solution that significantly reduces the computational expense consists of molecular models in which effective interactions between particles govern the dynamics of the system. If the interaction potentials in these models are developed to reproduce calculated properties from electronic structure calculations and/or ab initio molecular dynamics simulations, then one can calculate accurate properties at a fraction of the computational cost. Multiconfigurational algorithms model the system as a linear combination of several chemical bonding topologies to simulate chemical reactions, also sometimes referred to as “multistate”. These algorithms typically utilize energy and force calculations already found in popular molecular dynamics software packages, thus facilitating their implementation without significant changes to the structure of the code. However, the evaluation of energies and forces for several bonding topologies per simulation step can lead to poor computational efficiency if redundancy is not efficiently removed, particularly with respect to the calculation of long-ranged Coulombic interactions. This paper presents accurate approximations (effective long-range interaction and resulting hybrid methods) and multiple-program parallelization strategies for the efficient calculation of electrostatic interactions in reactive molecular simulations. PMID:25100924

β-armchair antimony nanotube: Structure, stability and electronic properties

NASA Astrophysics Data System (ADS)

Singh, Shilpa; Gupta, Sanjeev K.; Sonvane, Yogesh; Gajjar, P. N.

2018-05-01

In the present work, we have used density functional theory (DFT) to investigate the structure, stability and electronic properties of β-armchair antimony nanotube (ASbNT). We have calculated formation energy and found that β-armchair antimony nanotube (ASbNT) is energetically less stable than β-antimonene. The result shows that β-ASbNT of higher diameter are more stable than nanotubes of lower diameter while electronic band structure shows semiconducting nature of these nanotubes.

Structural and electronic properties of GaAs and GaP semiconductors

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

Rani, Anita; Kumar, Ranjan

2015-05-15

The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.

Atomistic full-quantum transport model for zigzag graphene nanoribbon-based structures: Complex energy-band method

NASA Astrophysics Data System (ADS)

Chen, Chun-Nan; Luo, Win-Jet; Shyu, Feng-Lin; Chung, Hsien-Ching; Lin, Chiun-Yan; Wu, Jhao-Ying

2018-01-01

Using a non-equilibrium Green’s function framework in combination with the complex energy-band method, an atomistic full-quantum model for solving quantum transport problems for a zigzag-edge graphene nanoribbon (zGNR) structure is proposed. For transport calculations, the mathematical expressions from the theory for zGNR-based device structures are derived in detail. The transport properties of zGNR-based devices are calculated and studied in detail using the proposed method.

Molecular structure of hybrid imino-chalcone in the solid state: X-ray diffraction, spectroscopy study and third-order nonlinear optical properties

NASA Astrophysics Data System (ADS)

Custodio, J. M. F.; Santos, F. G.; Vaz, W. F.; Cunha, C. E. P.; Silveira, R. G.; Anjos, M. M.; Campos, C. E. M.; Oliveira, G. R.; Martins, F. T.; da Silva, C. C.; Valverde, C.; Baseia, B.; Napolitano, H. B.

2018-04-01

A comprehensive structural study of the compound (2E)-1-((E)-4-(4-methoxybenzylideneamino)phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one was carried out in this work. Single crystal X-ray diffraction (SCXRD), X-ray powder diffraction (XRPD), NMR, Raman and Infrared spectroscopies, and DFT calculations were performed for characterization of this iminochalcone hybrid. Intermolecular interactions were described by Hirshfeld surface analysis derived from crystal structure. Reactivity and intramolecular charge transfer were investigated using the frontier molecular orbitals and molecular electrostatic potential. In addition, we have calculated the Nonlinear Optical Properties at the CAM-B3LYP/6-311+g(d) level of theory in the presence of different solvents (gas-phase, acetone, chloroform, dichloromethane, dimethyl sulfoxide, ethanol, methanol, and water), being found meaningful NLO parameters for our compound. At last, there is a good agreement between calculated and experimental IR spectrum, allowing the assignment of some of normal vibrational modes of the iminochalcone hybrid.

The Calculation Study of Electronic Properties of Doped RE (Eu, Er and Tm)-GaN using Density Functional Theory

NASA Astrophysics Data System (ADS)

Zaharo, Aflah; Purqon, Acep

2017-07-01

The calculation of the structure and electronic properties of Rare Earth (RE) at the wurtzite Gallium Nitride (GaN) based on DFT has completed. GGA approximation used for exchange correlation and Ultra soft pseudo potential too. The stability structure of GaN is seen that difference lattice parameter 11% lower than another calculation and experiment result. It is shown the stability structure GaN have direct band gap energy on Gamma point hexagonal lattice Brillouin zone. The width Eg is 2.6 eV. When one atom Ga is substituted with one atom RE, the bond length is change 12 % longest. An in good agreement with theoretical doping RE concentration increases, the edge of energy level shifted towards to make the band gap narrow which is allow the optical transitions and help to improve the optical performance of GaN. The RE doped GaN is potentially applicable for various color of LED with lower energy consumption and potentially energy saving application

Synthesis, crystal structure analysis, molecular docking studies and density functional theory predictions of the local reactive properties and degradation properties of a novel halochalcone

NASA Astrophysics Data System (ADS)

Arshad, Suhana; Pillai, Renjith Raveendran; Zainuri, Dian Alwani; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul; Armaković, Stevan; Armaković, Sanja J.

2017-09-01

In the present study, single crystals of E)-3-(3,5-dichlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one, were prepared and structurally characterized by single crystal X-ray diffraction analysis. The molecular structure crystallized in monoclinic crystal system with P21/c space group. Sensitivity of the title molecule towards electrophilic attacks has been examined by calculations of average localized ionization energies (ALIE) and their mapping to electron density surface. Further determination of atoms that could be important reactive centres has been performed by calculations of Fukui functions. Sensitivity of title molecule towards autoxidation and hydrolysis mechanisms has been assessed by calculations of bond dissociation energies and radial distribution functions (RDF), respectively. Also, in order to explore possible binding mode of the title compound towards Dihydrofolate reductase enzyme, we have utilized in silico molecular docking to explore possible binding modes of the title compound with the DHFR enzyme.

Quantum chemical investigations on the molecular structure, FTIR, UV-Vis and HOMO-LUMO analysis of 15-16-epoxy-7b, 9a dihydroxylabdane 13(16), 14-dien-6-one

NASA Astrophysics Data System (ADS)

Uppal, Anshul; Pathania, Kamni; Khajuria, Yugal

2018-05-01

The structural, spectroscopic (Fourier Transform Infrared (FT-IR), Ultra-Violet Visible (UV-VIS)) and thermodynamic properties of 15, 16-epoxy-7b, 9a dihydroxylabdane-13(16), 14-dien-6-one were studied by using both experimental techniques and theoretical methods. The FTIR spectrum of the title compound was recorded in the spectral range 4000-400 cm-1. The UV-VIS spectrum was measured in the spectral range 190-800 nm. The quantum chemistry calculations have been performed to compute optimized geometry, molecular parameters, vibrational frequencies along with intensities using Hartree Fock (HF) theory and Density Functional Theory (DFT) with 6-31G basis set. The calculated HOMO-LUMO energies show that the charge transfer occurs within the molecule. The temperature dependence of the thermodynamic properties like heat capacity, entropy and enthalpy of the optimized structure were obtained. Finally, a comparison between the experimental data and the calculated results presented a good agreement.

Structural, electronic, mechanical, thermal and optical properties of B(P,As)1-xNx; (x = 0, 0.25, 0.5, 0.75, 1) alloys and hardness of B(P,As) under compression using DFT calculations

NASA Astrophysics Data System (ADS)

Viswanathan, E.; Sundareswari, M.; Jayalakshmi, D. S.; Manjula, M.; Krishnaveni, S.

2017-09-01

First principles calculations are carried out in order to analyze the structural, electronic, mechanical, thermal and optical properties of BP and BAs compounds by ternary alloying with nitrogen namely B(P,As)1-xNx (x = 0.25, 0.5, 0.75) alloys at ambient condition. Thereby we report the mechanical and thermal properties of B(P,As)1-xNx (x = 0.25, 0.5, 0.75) alloys namely bulk modulus, shear modulus, Young's modulus, hardness, ductile-brittle nature, elastic wave velocity, Debye temperature, melting point, etc.; optical properties of B(P)1-xNx (x = 0.25, 0.5, 0.75) and B(As)1-xNx (x = 0.25, 0.75) alloys namely the dielectric function of real and imaginary part, refractive index, extinction coefficient and reflectivity and the hardness profile of the parent compounds BP and BAs under compression. The charge density plot, density of states histograms and band structures are plotted and discussed for all the ternary alloys of the present study. The calculated results agree very well with the available literature. Analysis of the present study reveals that the ternary alloy combinations namely BP.25N.75 and BAs.25N.75 could be superhard materials; hardness of BP and BAs increases with compression.

Electronic structure of LiGaS 2

NASA Astrophysics Data System (ADS)

Atuchin, V. V.; Isaenko, L. I.; Kesler, V. G.; Lobanov, S.; Huang, H.; Lin, Z. S.

2009-04-01

X-ray photoelectron spectroscopy (XPS) measurement has been performed to determine the valence band structure of LiGaS 2 crystals. The experimental measurement is compared with the electronic structure obtained from the density functional calculations. It is found that the Ga 3d states in the XPS spectrum are much higher than the calculated results. In order to eliminate this discrepancy, the LDA+ U method is employed and reasonable agreement is achieved. Further calculations show that the difference of the linear and nonlinear optical coefficients between LDA and LDA+ U calculations is negligibly small, indicating that the Ga 3d states are actually independent of the excited properties of LiGaS 2 crystals since they are located at a very deep position in the valence bands.

Structure-property relationship of 3-(4-substituted benzyl)-1,3-diazaspiro[4.4]nonane-2,4-diones as new potentional anticonvulsant agents. An experimental and theoretical study

NASA Astrophysics Data System (ADS)

Lazić, Anita M.; Božić, Bojan Đ.; Vitnik, Vesna D.; Vitnik, Željko J.; Rogan, Jelena R.; Radovanović, Lidija D.; Valentić, Nataša V.; Ušćumlić, Gordana S.

2017-01-01

The structure-property relationship of newly synthesized 3-(4-substituted benzyl)-1,3-diazaspiro [4.4]nonane-2,4-diones was studied by experimental and calculated methods. The prepared compounds were characterized by UV-Vis, FT-IR, 1H NMR and 13C NMR spectroscopy and elemental analysis. The crystal structure was elucidated by single-crystal X-ray diffraction. The 3-benzyl-1,3-diazaspiro[4.4]nonane-2,4-dione crystallizes in triclinic P-1 space group, with two crystallographically independent molecules in the asymmetric unit. Cyclopentane ring adopts an envelope conformation. A three-dimensional crystal packing is governed by hydrogen N-H⋯O bonds, numerous C-H⋯O/N and C-H … π interactions between neighboring molecules. Density functional theory (DFT) calculations with B3LYP and M06-2X methods using 6-311++G(d,p) basis set were performed to provide structural and spectroscopic information. Comparisons between experimental and calculated UV-Vis spectral properties suggest that the monomeric form of the investigated spirohydantoins is dominant in all used solvents. The effects of substituents on the absorption spectra of spirohydantoins are interpreted by correlation of absorption frequencies with Hammett equation. The lipophilicities of the investigated molecules were estimated by calculation of their log P values. Some of the spirohydantoins synthesized in this work, exhibit the lipophilicities comparable to the standard medicine anticonvulsant drug Phenytoin. The results obtained in this investigation afford guidelines for the preparation of new derivatives of spirohydantoin as potential anticonvulsant agents and for better understanding the structure-activity relationship.

The first-principle study of the electronic, optical and thermoelectric properties of XTiO3 (X = Ca, Sr and Ba) compounds

NASA Astrophysics Data System (ADS)

Mubarak, A. A.

2016-07-01

The FP-LAPW method is utilized to investigate the elastic, optoelectronic and thermoelectric properties of XTiO3 (X = Ca, Sr and Ba) within the GGA. The calculated lattice constants and bulk modulus are found in agreement with previous studies. The present oxide-perovskite compounds are characterized as elastically stable and anisotropic. CaTiO3 and SrTiO3 are categorized as ductile compounds, whereas the BaTiO3 compound is in the critical region between ductile and brittle. The DOS and the band structure calculations reveal indirect (M-Γ) energy bandgap for the present compounds. The hydrostatic pressure increases the energy bandgap and the width of the valence band. The character of the band structure does not change due to this pressure. The optical parameters are calculated in different radiation regions. Beneficial optics applications are predicted as revealed from the optical spectra. The transport properties are applied as a function of the variable temperatures or carrier concentration. It is found that the compounds under study are classified as a p-type semiconductor. The majority charge carriers responsible for conduction in these calculated compounds are holes rather than electrons.

Ferromagnetism in half-metallic quaternary FeVTiAl Heusler compound

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

Bhat, Tahir Mohiuddin; Bhat, Idris Hamid; Yousuf, Saleem

The electronic structure and magnetic properties of FeVTiAl quaternary Heusler alloy have been investigated within the density functional theory framework. The material was found completely spin-polarized half-metallic Ferromagnet in the ground state with F-43m structure. The structural stability was further confirmed by calculating different elastic constants in the cubic phase. Present study predicts an energy band gap of 0.72 eV calculated in localized minority spin channel at an equilibrium lattice parameter of 6.0Å. The calculated total spin magnetic moment of 2 µ{sub B}/f.u. is in agreement with the Slater-Pauling rule for full Heusler alloys.

DFT calculations on spectroscopic and structural properties of a NLO chromophore

NASA Astrophysics Data System (ADS)

Altürk, Sümeyye; Avci, Davut; Tamer, Ömer; Atalay, Yusuf

2016-03-01

The molecular geometry optimization, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of 2-(1'-(4'''-Methoxyphenyl)-5'-(thien-2″-yl)pyrrol-2'-yl)-1,3-benzothiazole as potential nonlinear optical (NLO) material were calculated using density functional theory (DFT) HSEh1PBE method with 6-311G(d,p) basis set. The best of our knowledge, this study have not been reported to date. Additionally, a detailed vibrational study was performed on the basis of potential energy distribution (PED) using VEDA program. It is noteworthy that NMR chemical shifts are quite useful for understanding the relationship between the molecular structure and electronic properties of molecules. The computed IR and NMR spectra were used to determine the types of the experimental bands observed. Predicted values of structural and spectroscopic parameters of the chromophore were compared with each other so as to display the effects of the different substituents on the spectroscopic and structural properties. Obtained data showed that there is an agreement between the predicted and experimental data.

Structure and electronic properties of Cu nanoclusters supported on Mo 2C(001) and MoC(001) surfaces

DOE PAGES

Posada-Pérez, Sergio; Viñes, Francesc; Rodríguez, José A.; ...

2015-09-15

In this study, the atomic structure and electronic properties of Cu n nanoclusters (n = 4, 6, 7, and 10) supported on cubic nonpolar δ-MoC(001) and orthorhombic C- or Mo-terminated polar β-Mo 2C(001) surfaces have been investigated by means of periodic density functional theory based calculations. The electronic properties have been analyzed by means of the density of states, Bader charges, and electron localization function plots. The Cu nanoparticles supported on β-Mo 2C(001), either Mo- or C-terminated, tend to present a two-dimensional structure whereas a three-dimensional geometry is preferred when supported on δ-MoC(001), indicating that the Mo:C ratio and themore » surface polarity play a key role determining the structure of supported clusters. Nevertheless, calculations also reveal important differences between the C- and Mo-terminated β-Mo 2C(001) supports to the point that supported Cu particles exhibit different charge states, which opens a way to control the reactivity of these potential catalysts.« less

First principles and Debye model study of the thermodynamic, electronic and optical properties of MgO under high-temperature and pressure

NASA Astrophysics Data System (ADS)

Miao, Yurun; Li, Huayang; Wang, Hongjuan; He, Kaihua; Wang, Qingbo

2018-02-01

First principles and quasi-harmonic Debye model have been used to study the thermodynamic properties, enthalpies, electronic and optical properties of MgO up to the core-mantle boundary (CMB) condition (137 GPa and 3700 K). Thermodynamic properties calculation includes thermal expansion coefficient and capacity, which have been studied up to the CMB pressure (137 GPa) and temperature (3700 K) by the Debye model with generalized gradient approximation (GGA) and local-density approximation (LDA). First principles with hybrid functional method (PBE0) has been used to calculate the electronic and optical properties under pressure up to 137 GPa and 0 K. Our results show the Debye model with LDA and first principles with PBE0 can provide accurate thermodynamic properties, enthalpies, electronic and optical properties. Calculated enthalpies show that MgO keep NaCl (B1) structure up to 137 GPa. And MgO is a direct bandgap insulator with a 7.23 eV calculated bandgap. The bandgap increased with increasing pressure, which will induce a blue shift of optical properties. We also calculated the density of states (DOS) and discussed the relation between DOS and band, optical properties. Equations were used to fit the relations between pressure and bandgaps, absorption coefficient (α(ω)) of MgO. The equations can be used to evaluate pressure after careful calibration. Our calculations can not only be used to identify some geological processes, but also offer a reference to the applications of MgO in the future.

Structural properties and glass transition in Aln clusters

NASA Astrophysics Data System (ADS)

Sun, D. Y.; Gong, X. G.

1998-02-01

We have studied the structural and dynamical properties of several Aln clusters by the molecular-dynamics method combined with simulated annealing. The well-fitted glue potential is used to describe the interatomic interaction. The obtained atomic structures for n=13, 55, and 147 are in agreement with results from ab initio calculations. Our results have demonstrated that the disordered cluster Al43 can be considered as a glass cluster. The obtained thermal properties of glass cluster Al43 are clearly different from the results for high-symmetry clusters, its melting behavior has properties similar to those of a glass solid. The present studies also show that the surface melting behavior does not exist in the studied Aln clusters.

Structure and dynamics of the peptide strand KRFK from the thrombospondin TSP-1 in water.

PubMed

Taleb Bendiab, W; Benomrane, B; Bounaceur, B; Dauchez, M; Krallafa, A M

2018-02-14

Theoretical investigations of a solute in liquid water at normal temperature and pressure can be performed at different levels of theory. Static quantum calculations as well as classical and ab initio molecular dynamics are used to completely explore the conformational space for large solvated molecular systems. In the classical approach, it is essential to describe all of the interactions of the solute and the solvent in detail. Water molecules are very often described as rigid bodies when the most commonly used interaction potentials, such as the SPCE and the TIP4P models, are employed. Recently, a physical model based upon a cluster of rigid water molecules with a tetrahedral architecture (AB 4 ) was proposed that describes liquid water as a mixture of both TIP4P and SPCE molecular species that occur in the proportions implied by the tetrahedral architecture (one central molecule versus four outer molecules; i.e., 20% TIP4P versus 80% SPCE molecules). In this work, theoretical spectroscopic data for a peptide strand were correlated with the structural properties of the peptide strand solvated in water, based on data calculated using different theoretical approaches and physical models. We focused on a particular peptide strand, KRFK (lysine-arginine-phenylalanine-lysine), found in the thrombospondin TSP-1, due to its interesting properties. As the activity and electronic structure of this system is strongly linked to its structure, we correlated its structure with charge-density maps obtained using different semi-empirical charge Q eq equations. The structural and thermodynamic properties obtained from classical simulations were correlated with ab initio molecular dynamics (AIMD) data. Structural changes in the peptide strand were rationalized in terms of the motions of atoms and groups of atoms. To achieve this, conformational changes were investigated using calculated infrared spectra for the peptide in the gas phase and in water solvent. The calculated AIMD infrared spectrum for the peptide was correlated with static quantum calculations of the molecular system based on a harmonic approach as well as the VDOS (vibrational density of states) spectra obtained using various classical solvent models (SPCE, TIP4P, and AB 4 ) and charge maps.

Density-functional tight-binding investigation of the structure, stability and material properties of nickel hydroxide nanotubes

NASA Astrophysics Data System (ADS)

Jahangiri, Soran; Mosey, Nicholas J.

2018-01-01

Nickel hydroxide is a material composed of two-dimensional layers that can be rolled up to form cylindrical nanotubes belonging to a class of inorganic metal hydroxide nanotubes that are candidates for applications in catalysis, energy storage, and microelectronics. The stabilities and other properties of this class of inorganic nanotubes have not yet been investigated in detail. The present study uses self-consistent-charge density-functional tight-binding calculations to examine the stabilities, mechanical properties, and electronic properties of nickel hydroxide nanotubes along with the energetics associated with the adsorption of water by these systems. The tight-binding model was parametrized for this system based on the results of first-principles calculations. The stabilities of the nanotubes were examined by calculating strain energies and performing molecular dynamics simulations. The results indicate that single-walled nickel hydroxide nanotubes are stable at room temperature, which is consistent with experimental investigations. The nanotubes possess size-dependent mechanical properties that are similar in magnitude to those of other inorganic nanotubes. The electronic properties of the nanotubes were also found to be size-dependent and small nickel oxyhydroxide nanotubes are predicted to be semiconductors. Despite this size-dependence, both the mechanical and electronic properties were found to be almost independent of the helical structure of the nanotubes. The calculations also show that water molecules have higher adsorption energies when binding to the interior of the nickel hydroxide nanotubes when compared to adsorption in nanotubes formed from other two-dimensional materials such as graphene. The increased adsorption energy is due to the hydrophilic nature of nickel hydroxide. Due to the broad applications of nickel hydroxide, the nanotubes investigated here are also expected to be used in catalysis, electronics, and clean energy production.

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.

Effect of ammonia and methane adsorption on the electronic structure of undoped and Fe-doped 2D silica: a first-principles calculation

NASA Astrophysics Data System (ADS)

Chibisov, A. N.; Chibisova, M. A.

2018-05-01

Two-dimensional silicon oxide (2D SiO2) is a unique surface phase with interesting optical, structural and electronic properties. In this study, important novel results on the effect of Fe on the structural and electronic properties of 2D SiO2 during adsorption of CH4 and NH3 molecules are presented. Density functional theory calculations are used to investigate the interaction of CH4 and NH3 molecules with silica. The electronic structure and molecules adsorption energy are studied in detail for undoped and Fe-doped surfaces. The results show that adsorption of CH4 and NH3 molecules on the surface decreases the spin polarization of Fe/SiO2. The results are relevant to understanding the adsorption physics of 2D SiO2 for practical usage in modern nanoelectronic sensors for nanotechnology and optoelectronics.

First-principles study of the structural, elastic, vibrational, thermodynamic and electronic properties of the Mo2B intermetallic under pressure

NASA Astrophysics Data System (ADS)

Escamilla, R.; Carvajal, E.; Cruz-Irisson, M.; Romero, M.; Gómez, R.; Marquina, V.; Galván, D. H.; Durán, A.

2016-12-01

The structural, elastic, vibrational, thermodynamic and electronic properties of the Mo2B intermetallic under pressure are assessed using first-principles calculations based on the generalized gradient approximation (GGA) proposed by Perdew-Wang (PW91). Our results show that the calculated structural parameters at a pressure of zero GPa are in good agreement with the available experimental data. The effect of high pressures on the lattice constants shows that the compression along the c-axis and along the a-axis are similar. The elastic constants were calculated using the static finite strain technique, and the bulk shear moduli are derived from the ideal polycrystalline aggregate. We find that the elastic constants, elastic modulus and hardness monotonically increase as a function of pressure; consequently, the structure is dynamically stable and tends from brittle to ductile behavior under pressure. The Debye temperature θD increases and the so-called Gru¨ neisen constant γ decreases due to stiffening of the crystal structure. The phonon dispersion curves were obtained using the direct method. Additionally, the internal energy (ΔE), the Helmholtz free energy (ΔF), the entropy (S) and the lattice contribution to the heat capacity Cv were calculated and analyzed with the help of the phonon dispersion curves. The N(EF) and the electron transfer between the B and Mo atoms increase as a function of pressure.

First-principles calculations of stability, electronic and elastic properties of the precipitates present in 7055 aluminum alloy

NASA Astrophysics Data System (ADS)

Huang, Cheng; Shao, Hongbang; Ma, Yunlong; Huang, Yuanchun; Xiao, Zhengbing

2018-04-01

The structural stability, electronic structures and elastic properties of the strengthening precipitates, namely Al3Zr, MgZn2, Al2CuMg and Al2Cu, present in 7055 aluminum alloy were investigated by the first-principles calculations based on density functional theory (DFT). The optimized structural parameters are in good agreement with literature values available. It is found that Al3Zr has the strongest alloying ability and structural stability, while for MgZn2, its structural stability is the worst. The calculated electronic results indicate that covalent bonding is the dominant cohesion of Al3Zr, whereas the fractional ionic interactions coexisting with metallic bonding are found in MgZn2, Al2CuMg and Al2Cu. The elastic constants Cij of these precipitates were calculated, and the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and universal elastic anisotropy were derived. It is suggested that MgZn2 is ductile, whereas Al3Zr, Al2CuMg and Al2Cu are brittle, and the elastic anisotropies of them increase in the following sequence: Al3Zr

FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures)

NASA Astrophysics Data System (ADS)

Sas, E. B.; Kose, E.; Kurt, M.; Karabacak, M.

2015-02-01

In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000-400 cm-1 and 3500-10 cm-1, respectively. The 1H, 13C and DEPT nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The UV-Vis absorption spectrum of 5Br2EPBA is saved in the range of 200-400 nm in ethanol and water. The following theoretical calculations for monomeric and dimeric structures are supported by experimental results. The molecular geometry and vibrational frequencies in the ground state are calculated by using DFT methods with 6-31G(d,p) and 6-311G(d,p) basis sets. There are four conformers for the present molecule. The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form. The complete assignments are performed on the basis of the total energy distribution (TED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method in parallel quantum solutions (PQS) program. The 1H and 13C NMR chemical shifts of 5Br2EPBA molecule are calculated by using the Gauge Invariant Atomic Orbital (GIAO) method in DMSO and gas phase for monomer and dimer structures of the most stable conformer. Moreover, electronic properties, such as the HOMO and LUMO energies (by TD-DFT and CIS methods) and molecular electrostatic potential surface (MEPs) are investigated. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization is analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) properties and thermodynamic features are presented. All calculated results are compared with the experimental data of the title molecule. The correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the title molecule.

FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures).

PubMed

Sas, E B; Kose, E; Kurt, M; Karabacak, M

2015-02-25

In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. The (1)H, (13)C and DEPT nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The UV-Vis absorption spectrum of 5Br2EPBA is saved in the range of 200-400 nm in ethanol and water. The following theoretical calculations for monomeric and dimeric structures are supported by experimental results. The molecular geometry and vibrational frequencies in the ground state are calculated by using DFT methods with 6-31G(d,p) and 6-311G(d,p) basis sets. There are four conformers for the present molecule. The computational results diagnose the most stable conformer of 5Br2EPBA as Trans-Cis (TC) form. The complete assignments are performed on the basis of the total energy distribution (TED) of vibrational modes, calculated with scaled quantum mechanics (SQM) method in parallel quantum solutions (PQS) program. The (1)H and (13)C NMR chemical shifts of 5Br2EPBA molecule are calculated by using the Gauge Invariant Atomic Orbital (GIAO) method in DMSO and gas phase for monomer and dimer structures of the most stable conformer. Moreover, electronic properties, such as the HOMO and LUMO energies (by TD-DFT and CIS methods) and molecular electrostatic potential surface (MEPs) are investigated. Stability of the molecule arising from hyper-conjugative interactions, charge delocalization is analyzed using natural bond orbital (NBO) analysis. Nonlinear optical (NLO) properties and thermodynamic features are presented. All calculated results are compared with the experimental data of the title molecule. The correlation of theoretical and experimental results provides a detailed description of the structural and physicochemical properties of the title molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

NASA Astrophysics Data System (ADS)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

Pressure-Dependent Electronic and Transport Properties of Bulk Platinum Oxide by Density Functional Theory

NASA Astrophysics Data System (ADS)

Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Nekrasov, Kirill A.; Kichigina, Natalia V.

2018-02-01

The structural, electronic, and vibrational properties of bulk platinum oxide (PtO) at compressive pressures in the interval from 0 GPa to 35 GPa are investigated using the density functional theory. The calculated electronic band structure of PtO shows poor metallicity at very low density of states on the Fermi level. However, the hybrid pseudopotential calculation yielded 0.78 eV and 1.30 eV direct band and indirect gap, respectively. Importantly, our results predict that PtO has a direct band gap within the framework of HSE06, and it prefers equally zero magnetic order at different pressures. In the Raman spectra, peaks are slightly shifted towards higher frequency with the decrease in pressure. We have also calculated the thermoelectric properties, namely the electronic thermal conductivity and electrical conductivity, with respect to temperature and thermodynamic properties such as entropy, specific heat at constant volume, enthalpy and Gibbs free energy with respect to pressure. The result shows that PtO is a promising candidate for use as a catalyst, in sensors, as a photo-cathode in water electrolysis, for thermal decomposition of inorganic salt and fuel cells.

Spectral ellipsometry studying of iron's optical and electronic properties

NASA Astrophysics Data System (ADS)

Chernukha, Yevheniia; Stashchuk, Vasyl S.; Polianska, Olena; Oshtuk, Olexsandr

2014-05-01

Fe's optical and electronic properties were investigated at room temperature in different structural states. The sample's surface was explored in wide spectral range λ = 0,23-17,0 μm (E = 4,96 - 0,07 еV ) by the Beatty's spectral ellipsometry method. While an experiment was carried out ellipsometry parameters Δ and ψ were measure near the principal angle of incidence. The refraction index R , permittivity Ɛ and optical conductivity σ( hν ) , that is proportional to the interband density of electronic states, were calculated using these parameters. Fe's optical conductivities in liquid, amorphous and crystalline states were compared in this work. The optical conductivity was calculated using the published data of the iron's density of electronic states in crystalline, amorphous and liquid states for the comparison of the experimental and theoretical results. It is shown that, at structural transformations "amorphous, liquid state- crystalline state", the optical properties of metallic iron are determined, in the first turn, by the nearest neighborhood, and the electronic structure is not subjected to significant modifications.

Prediction of Material Properties of Nanostructured Polymer Composites Using Atomistic Simulations

NASA Technical Reports Server (NTRS)

Hinkley, J.A.; Clancy, T.C.; Frankland, S.J.V.

2009-01-01

Atomistic models of epoxy polymers were built in order to assess the effect of structure at the nanometer scale on the resulting bulk properties such as elastic modulus and thermal conductivity. Atomistic models of both bulk polymer and carbon nanotube polymer composites were built. For the bulk models, the effect of moisture content and temperature on the resulting elastic constants was calculated. A relatively consistent decrease in modulus was seen with increasing temperature. The dependence of modulus on moisture content was less consistent. This behavior was seen for two different epoxy systems, one containing a difunctional epoxy molecule and the other a tetrafunctional epoxy molecule. Both epoxy structures were crosslinked with diamine curing agents. Multifunctional properties were calculated with the nanocomposite models. Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between the carbon nanotube and the surrounding epoxy matrix. These estimated values were used in a multiscale model in order to predict the thermal conductivity of a nanocomposite as a function of the nanometer scaled molecular structure.

Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes: A comparative study

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

Singh, Ram Sevak, E-mail: singh915@gmail.com

2015-11-15

Influence of oxygen impurity on electronic properties of carbon and boron nitride nanotubes (CNTs and BNNTs) is systematically studied using first principle calculations based on density functional theory. Energy band structures and density of states of optimized zigzag (5, 0), armchair (3, 3), and chiral (4, 2) structures of CNT and BNNT are calculated. Oxygen doping in zigzag CNT exhibits a reduction in metallicity with opening of band gap in near-infrared region while metallicity is enhanced in armchair and chiral CNTs. Unlike oxygen-doped CNTs, energy bands are drastically modulated in oxygen-doped zigzag and armchair BNNTs, showing the nanotubes to havemore » metallic behaviour. Furthermore, oxygen impurity in chiral BNNT induces narrowing of band gap, indicating a gradual modification of electronic band structure. This study underscores the understanding of different electronic properties induced in CNTs and BNNTs under oxygen doping, and has potential in fabrication of various nanoelectronic devices.« less

Structural and electronic properties of Cu2Q and CuQ (Q = O, S, Se, and Te) studied by first-principles calculations

NASA Astrophysics Data System (ADS)

Zhao, Ting; Wang, Yu-An; Zhao, Zong-Yan; Liu, Qiang; Liu, Qing-Ju

2018-01-01

In order to explore the similarity, difference, and tendency of binary copper-based chalcogenides, the crystal structure, electronic structure, and optical properties of eight compounds of Cu2Q and CuQ (Q = O, S, Se, and Te) have been calculated by density functional theory with HSE06 method. According to the calculated results, the electronic structure and optical properties of Cu2Q and CuQ present certain similarities and tendencies, with the increase of atomic number of Q elements: the interactions between Cu-Q, Cu-Cu, and Q-Q are gradually enhancing; the value of band gap is gradually decreasing, due to the down-shifting of Cu-4p states; the covalent feature of Cu atoms is gradually strengthening, while their ionic feature is gradually weakening; the absorption coefficient in the visible-light region is also increasing. On the other hand, some differences can be found, owing to the different crystal structure and component, for example: CuO presents the characteristics of multi-band gap, which is very favorable to absorb infrared-light; the electron transfer in CuQ is stronger than that in Cu2Q; the absorption peaks and intensity are very strong in the ultraviolet-light region and infrared-light region. The findings in the present work will help to understand the underlying physical mechanism of binary copper-based chalcogenides, and available to design novel copper-based chalcogenides photo-electronics materials and devices.

First-principles calculation of electronic and optical properties of graphene like ZnO (G-ZnO)

NASA Astrophysics Data System (ADS)

Farooq, Rabia; Mahmood, Tariq; Anwar, Abdul Waheed; Abbasi, Ghadah Niaz

2016-02-01

Semiconductor metal oxides are favorable for their exotic properties like wide band gap, transparency, enhanced charge mobility, and strong luminescence at room temperature. These properties have put metal oxides under limelight, especially ZnO has earned a renowned position in emanate industry for transparent electrodes, electronics, super-capacitors, photo-voltaic cells, gas-sensors, and many more. ZnO is not only environmental friendly but also a highly stable and cheap photo catalytic source naturally available in high abundance. First principles calculation is performed to study optoelectronic properties of ZnO. Geometry optimization of graphene like ZnO (G-ZnO) is preformed using generalized gradient approximation along with hybrid functional (GGA-PBE and GGA-PBE + U) to calculate various structural and electronic parameters of G-ZnO. Employing Hubbard (U) parameter improved band gap and c/a ratio calculation as 1.245 eV and 1.613 respectively; also dielectric constant is calculated as 4.58 (U = 15 eV) which is in accordance with the available experimental data.

Structural and low temperature transport properties of Fe2B and FeB systems at high pressure

NASA Astrophysics Data System (ADS)

Kumar, P. Anand; Satya, A. T.; Reddy, P. V. Sreenivasa; Sekar, M.; Kanchana, V.; Vaitheeswaran, G.; Mani, Awadhesh; Kalavathi, S.; Shekar, N. V. Chandra

2017-10-01

The evolution of crystal structure and the ground state properties of Fe2B and FeB have been studied by performing high pressure X-ray diffraction up to a pressure of ∼24 GPa and temperature dependent (4.2-300 K range) high-pressure resistivity measurements up to ∼ 2 GPa. While a pressure induced reversible structural phase transition from tetragonal to orthorhombic structure is observed at ∼6.3 GPa in Fe2B, FeB has been found to be stable in its orthorhombic phase up to the pressure of 24 GPa. In the case of Fe2B, both parent and daughter phases coexist beyond the transition pressure. The bulk modulus of FeB and Fe2B (tetragonal) have been found to be 248 GPa and 235 GPa respectively. First principle electronic structure calculations have been performed using the present experimental inputs and the calculated ground state properties agree quite well with the major findings of the experiments. Debye temperature extracted from the analysis of low temperature resistivity data is observed to decrease with pressure indicating softening of phonons in both the systems.

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

NASA Astrophysics Data System (ADS)

Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro

2018-03-01

Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

Pressure induced structural phase transition in metal nitrides: An effective interionic potential calculations

NASA Astrophysics Data System (ADS)

Soni, Shubhangi; Choudhary, K. K.; Kaurav, Netram

2018-05-01

Structural and elastic properties of transition metal nitrides, XN (X = Co, Fe and Cu), are investigated through an effective inter-ionic potential method. The B3(ZnS) type ambient crystal structure of these compounds undergoes to B1(NaCl) type structure with pressure. Structural phase transition pressure in CoN, FeN and CuN was 35, 55 and 35 GPa, respectively, predicated by computing Gibbs' free energy (G) as a function of pressure and has good agreement with available theoretical results. The elastic properties were also estimated as a function of pressure. It is found that the elastic constants increased linearly with increasing pressure due to stronger hybridization, bonding and covalent properties of constituent elements of a compound.

First-principles analysis of structural and opto-electronic properties of indium tin oxide

NASA Astrophysics Data System (ADS)

Tripathi, Madhvendra Nath; Shida, Kazuhito; Sahara, Ryoji; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

2012-05-01

Density functional theory (DFT) and DFT + U (DFT with on-site Coulomb repulsion corrections) calculations have been carried out to study the structural and opto-electronic properties of indium tin oxide (ITO) for both the oxidized and reduced environment conditions. Some of the results obtained by DFT calculations differ from the experimental observations, such as uncertain indication for the site preference of tin atom to replace indium atom at b-site or d-site, underestimation of local inward relaxation in the first oxygen polyhedra around tin atom, and also the improper estimation of electronic density of states and hence resulting in an inappropriate optical spectra of ITO. These discrepancies of theoretical outcomes with experimental observations in ITO arise mainly due to the underestimation of the cationic 4d levels within standard DFT calculations. Henceforth, the inclusion of on-site corrections within DFT + U framework significantly modifies the theoretical results in better agreement to the experimental observations. Within this framework, our calculations show that the indium b-site is preferential site over d-site for tin atom substitution in indium oxide under both the oxidized and reduced conditions. Moreover, the calculated average inward relaxation value of 0.16 Å around tin atom is in good agreement with the experimental value of 0.18 Å. Furthermore, DFT + U significantly modify the electronic structure and consequently induce modifications in the calculated optical spectra of ITO.

High energy ball milling study of Fe{sub 2}MnSn Heusler alloy

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

Jain, Vivek Kumar, E-mail: vivek.jain129@gmail.com; Lakshmi, N.; Jain, Vishal

The structural and magnetic properties of as-melted and high energy ball milled alloy samples have been studied by X-ray diffraction, DC magnetization and electronic structure calculations by means of density functional theory. The observed properties are compared to that of the bulk sample. There is a very good enhancement of saturation magnetization and coercivity in the nano-sized samples as compared to bulk which is explained in terms of structural disordering and size effect.

WASP: A flexible FORTRAN 4 computer code for calculating water and steam properties

NASA Technical Reports Server (NTRS)

Hendricks, R. C.; Peller, I. C.; Baron, A. K.

1973-01-01

A FORTRAN 4 subprogram, WASP, was developed to calculate the thermodynamic and transport properties of water and steam. The temperature range is from the triple point to 1750 K, and the pressure range is from 0.1 to 100 MN/m2 (1 to 1000 bars) for the thermodynamic properties and to 50 MN/m2 (500 bars) for thermal conductivity and to 80 MN/m2 (800 bars) for viscosity. WASP accepts any two of pressure, temperature, and density as input conditions. In addition, pressure and either entropy or enthalpy are also allowable input variables. This flexibility is especially useful in cycle analysis. The properties available in any combination as output include temperature, density, pressure, entropy, enthalpy, specific heats, sonic velocity, viscosity, thermal conductivity, surface tension, and the Laplace constant. The subroutine structure is modular so that the user can choose only those subroutines necessary to his calculations. Metastable calculations can also be made by using WASP.

Local and average structure of Mn- and La-substituted BiFeO3

NASA Astrophysics Data System (ADS)

Jiang, Bo; Selbach, Sverre M.

2017-06-01

The local and average structure of solid solutions of the multiferroic perovskite BiFeO3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space group symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.

Local and average structure of Mn- and La-substituted BiFeO 3

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

Jiang, Bo; Selbach, Sverre M.

2017-06-01

The local and average structure of solid solutions of the multiferroic perovskite BiFeO 3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space groupmore » symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO 3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.« less

Theoretical and experimental studies of electronic, optical and luminescent properties for Tb-based garnet materials

NASA Astrophysics Data System (ADS)

Ding, Shoujun; Zhang, Haotian; Dou, Renqin; Liu, Wenpeng; Sun, Dunlu; Zhang, Qingli

2018-07-01

Terbium-aluminum (Tb3Al5O12: TAG) as well as Terbium-scandium-aluminum (Tb3Sc2Al3O12: TSAG) garnet materials have attracted tremendous attention around the world owing to their multifunctional applications. However, the electronic structure, optical and luminescent properties for TAG and TSAG are still requiring elucidation. To solve these intriguing problems, firstly, a systematic theoretical calculation based on the density functional theory methods were carried out on them and their electronic structure and optical properties were obtained. The calculated results indicating that both TAG and TSAG belongs to direct band gap materials category with band gap of 4.46 and 4.05 eV, respectively. Secondly, we compared the calculated results with the experimental results (including band gap, refractive index and reflectivity) and found that they were in good coincident. Lastly, we investigated the luminescence properties of TSAG and evaluated its probability for using as visible phosphor and laser matrix. In addition, a Judd-Ofelt theory calculation was performed on TSAG to reveal the radioactive transition of Tb-4f configuration and the three Judd-Ofelt intense parameters were obtained to be 4.47, 1.37 and 4.23 × 10-20 cm2, respectively. All of the obtained results can provide an essential understanding of TAG and TSAG garnet materials and also useful for the further exploration of them.

FT-IR, FT-Raman and NMR characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and investigation of its reactive and optoelectronic properties by molecular dynamics simulations and DFT calculations

NASA Astrophysics Data System (ADS)

Menon, Vidya V.; Fazal, Edakot; Mary, Y. Sheena; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Nagarajan, Subban; Van Alsenoy, C.

2017-01-01

The FT-IR and FT-Raman spectra of the synthesized compound, 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate is recorded and analyzed. Optimized molecular structure, wave numbers, corresponding assignments regarding 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate has become screened tentatively as well as hypothetically using Gaussian09 program package. Natural bonding orbital assessment has been completed with a reason to clarify charge transfer or conjugative interaction, the intra-molecular re-hybridization and delocalization of electron density within the molecule. The NMR spectral assessment had been made choosing structure property relationship by chemical shifts along with the magnetic shielding effects regarding the title compound. The first and second hyperpolarizabilities were calculated. The calculated first order hyperpolarizability is commensurate with the documented worth of very similar derivatives and could be an interesting object for more experiments on nonlinear optics. Local reactivity properties have been investigated using average local ionization energies and Fukui functions. Investigation of optoelectronic properties encompassed calculations of reorganization energies and hopping rates of charge carriers within the framework of Marcus semi-empiric approach. The docked ligand title compound forms a stable complex with CDK inhibitors and gives a binding affinity value of -9.7 kcal/mol and molecular docking results suggest that the compound might exhibit inhibitory activity against CDK inhibitors.

Density Functional Theory Calculations Revealing Metal-like Band Structures for Ultrathin Ge {111} and {211} Surface Layers.

PubMed

Tan, Chih-Shan; Huang, Michael Hsuan-Yi

2018-05-21

To find out if germanium should also possess facet-dependent electrical conductivity properties, surface state density functional theory (DFT) calculations were performed on 1-6 layers of Ge (100), (110), (111), and (211) planes. Tunable Ge (100) and (110) planes always present the same semiconducting band structure with a band gap of 0.67 eV expected of bulk germanium. In contrast, 1, 2, 4, and 5 layers of Ge (111) and (211) plane models show metal-like band structures with continuous density of states (DOS) throughout the entire band. For 3 and 6 layers of Ge (111) and (211) plane models, the normal semiconducting band structure was obtained. The plane layers with metal-like band structures also show Ge-Ge bond length deviations and bond distortions, as well as significantly different 4s and 4p frontier orbital electron count and their relative percentages integrated over the valence and conduction bands from those of the semiconducting state. These differences should contribute to strikingly dissimilar band structures. The calculation results suggest observation of facet-dependent electrical conductivity properties of germanium materials, and transistors made of germanium may also need to consider the facet effects with shrinking dimensions approaching 3 nm. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Bayesian screening for active compounds in high-dimensional chemical spaces combining property descriptors and molecular fingerprints.

PubMed

Vogt, Martin; Bajorath, Jürgen

2008-01-01

Bayesian classifiers are increasingly being used to distinguish active from inactive compounds and search large databases for novel active molecules. We introduce an approach to directly combine the contributions of property descriptors and molecular fingerprints in the search for active compounds that is based on a Bayesian framework. Conventionally, property descriptors and fingerprints are used as alternative features for virtual screening methods. Following the approach introduced here, probability distributions of descriptor values and fingerprint bit settings are calculated for active and database molecules and the divergence between the resulting combined distributions is determined as a measure of biological activity. In test calculations on a large number of compound activity classes, this methodology was found to consistently perform better than similarity searching using fingerprints and multiple reference compounds or Bayesian screening calculations using probability distributions calculated only from property descriptors. These findings demonstrate that there is considerable synergy between different types of property descriptors and fingerprints in recognizing diverse structure-activity relationships, at least in the context of Bayesian modeling.

Analytical study of sandwich structures using Euler-Bernoulli beam equation

NASA Astrophysics Data System (ADS)

Xue, Hui; Khawaja, H.

2017-01-01

This paper presents an analytical study of sandwich structures. In this study, the Euler-Bernoulli beam equation is solved analytically for a four-point bending problem. Appropriate initial and boundary conditions are specified to enclose the problem. In addition, the balance coefficient is calculated and the Rule of Mixtures is applied. The focus of this study is to determine the effective material properties and geometric features such as the moment of inertia of a sandwich beam. The effective parameters help in the development of a generic analytical correlation for complex sandwich structures from the perspective of four-point bending calculations. The main outcomes of these analytical calculations are the lateral displacements and longitudinal stresses for each particular material in the sandwich structure.

Pressure induced phase transition in CdTe nanowire: A DFT study

NASA Astrophysics Data System (ADS)

Bhatia, Manjeet; Khan, Md. Shahzad; Srivastava, Anurag

2018-05-01

We have studied structural phase transition and electronic properties of CdTe nanowires in their wurtzite (B4) to rocksalt (B1) phase by first principles density functional calculations using SIESTA code. Nanowires are derived from wurtzite and rocksalt phase of bulk CdTe with growth direction along 100 planes. We observed structural phase transition from B4→B1 at 4.79 GPa. Wurtzite structure is found to have band gap 2.30 eV while rocksalt is metallic in nature. Our calculated lattice constant (4.55 Å for B4 and 5.84 Å for B1), transition pressure (4.79 GPa) and electronic structure results are in close agreement with the previous calculations on bulk and nanostructures.

Stability and Elastic, Electronic, and Thermodynamic Properties of Fe2TiSi1- x Sn x Compounds

NASA Astrophysics Data System (ADS)

Jong, Ju-Yong; Yan, Jihong; Zhu, Jingchuan; Kim, Chol-Jin

2017-10-01

We have systematically studied the structural, phase, and mechanical stability and elastic, electronic, and thermodynamic properties of Fe2TiSi1- x Sn x ( x = 0, 0.25, 0.5, 0.75, 1) compounds using first-principles calculations. The structural and phase stability and elastic properties of Fe2TiSi1- x Sn x ( x = 0, 0.25, 0.5, 0.75, 1) indicated that all of the compounds are thermodynamically and mechanically stable. The shear modulus, bulk modulus, Young's modulus, Poisson's ratio, electronic band structure, density of states, Debye temperature, and Grüneisen parameter of all the substituted compounds were studied. The results show that Sn substitution in Fe2TiSi enhances its stability and mechanical and thermoelectric properties. The Fe2TiSi1- x Sn x compounds have narrow bandgap from 0.144 eV and 0.472 eV for Sn substitution from 0 to 1. The calculated band structure and density of states (DOS) of Fe2TiSi1- x Sn x show that the thermoelectric properties can be improved at substituent concentration x of 0.75. The lattice thermal conductivity was significantly decreased in the Sn-substituted compounds, and all the results indicate that Fe2TiSi0.25Sn0.75 could be a new candidate high-performance thermoelectric material.

ab initio MD simulations of geomaterials with ~1000 atoms

NASA Astrophysics Data System (ADS)

Martin, G. B.; Kirtman, B.; Spera, F. J.

2009-12-01

In the last two decades, ab initio studies of materials using Density Functional Theory (DFT) have increased exponentially in popularity. DFT codes are now used routinely to simulate properties of geomaterials--mainly silicates and geochemically important metals such as Fe. These materials are ubiquitous in the Earth’s mantle and core and in terrestrial exoplanets. Because of computational limitations, most First Principles Molecular Dynamics (FPMD) calculations are done on systems of only ~100 atoms for a few picoseconds. While this approach can be useful for calculating physical quantities related to crystal structure, vibrational frequency, and other lattice-scale properties (especially in crystals), it is statistically marginal for duplicating physical properties of the liquid state like transport and structure. In MD simulations in the NEV ensemble, temperature (T), and pressure (P) fluctuations scale as N-1/2; small particle number (N) systems are therefore characterized by greater statistical state point location uncertainty than large N systems. Previous studies have used codes such as VASP where CPU time increases with N2, making calculations with N much greater than 100 impractical. SIESTA (Soler, et al. 2002) is a DFT code that enables electronic structure and MD computations on larger systems (N~103) by making some approximations, such as localized numerical orbitals, that would be useful in modeling some properties of geomaterials. Here we test the applicability of SIESTA to simulate geosilicates, both hydrous and anhydrous, in the solid and liquid state. We have used SIESTA for lattice calculations of brucite, Mg(OH)2, that compare very well to experiment and calculations using CRYSTAL, another DFT code. Good agreement between more classical DFT calculations and SIESTA is needed to justify study of geosilicates using SIESTA across a range of pressures and temperatures relevant to the Earth’s interior. Thus, it is useful to adjust parameters in SIESTA in accordance with calculations from CRYSTAL as a check on feasibility. Results are reported here that suggest SIESTA may indeed be useful to model silicate liquids at very high T and P.

Structure, strain, and control of ground state property in LaTiO3/LaAlO3 superlattice

NASA Astrophysics Data System (ADS)

Lee, Alex Taekyung; Han, Myung Joon

2014-03-01

We examined the ground state property of LaTiO3/LaAlO3 superlattice through density functional band calculations. Total energy calculations, including the structural distortions, U dependence, and the exchange correlation functional dependence, clearly showed that the spin and orbital ground state can be controlled systematically by the epitaxial strain. In the wide range of strain, the ferromagnetic-spin and antiferro-orbital order are stabilized, which is notably different from the previously reported ground state in the titanate systems. By applying +2.8% of tensile strains, we showed that the antiferromagnetic-spin and ferro-orbital ordered phase become stabilized.

Exact calculation of loop formation probability identifies folding motifs in RNA secondary structures

PubMed Central

Sloma, Michael F.; Mathews, David H.

2016-01-01

RNA secondary structure prediction is widely used to analyze RNA sequences. In an RNA partition function calculation, free energy nearest neighbor parameters are used in a dynamic programming algorithm to estimate statistical properties of the secondary structure ensemble. Previously, partition functions have largely been used to estimate the probability that a given pair of nucleotides form a base pair, the conditional stacking probability, the accessibility to binding of a continuous stretch of nucleotides, or a representative sample of RNA structures. Here it is demonstrated that an RNA partition function can also be used to calculate the exact probability of formation of hairpin loops, internal loops, bulge loops, or multibranch loops at a given position. This calculation can also be used to estimate the probability of formation of specific helices. Benchmarking on a set of RNA sequences with known secondary structures indicated that loops that were calculated to be more probable were more likely to be present in the known structure than less probable loops. Furthermore, highly probable loops are more likely to be in the known structure than the set of loops predicted in the lowest free energy structures. PMID:27852924

Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study

NASA Astrophysics Data System (ADS)

Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

2016-12-01

We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P42/ mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange correlation energy we used the local density approximation (LDA) of Ceperley and Alder (CA). Two phase transformations are successfully observed through the simulations. The structures of XF2-type compounds crystallize in rutile-type structure. NiF2 undergoes phase transformations from the tetragonal rutile-type structure with space group P42/ mnm to orthorhombic CaCl2-type structure with space group Pnnm and from this orthorhombic phase to monoclinic structure with space group C2/ m at 152 GPa and 360 GPa, respectively. These phase changes are also studied by total energy and enthalpy calculations. According to these calculations, we perdict these phase transformations at about 1.85 and 30 GPa.

Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

NASA Astrophysics Data System (ADS)

Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.

2017-03-01

The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.

Synthesis, Spectra, and Theoretical Investigations of 1,3,5-Triazines Compounds as Ultraviolet Rays Absorber Based on Time-Dependent Density Functional Calculations and three-Dimensional Quantitative Structure-Property Relationship.

PubMed

Wang, Xueding; Xu, Yilian; Yang, Lu; Lu, Xiang; Zou, Hao; Yang, Weiqing; Zhang, Yuanyuan; Li, Zicheng; Ma, Menglin

2018-03-01

A series of 1,3,5-triazines were synthesized and their UV absorption properties were tested. The computational chemistry methods were used to construct quantitative structure-property relationship (QSPR), which was used to computer aided design of new 1,3,5-triazines ultraviolet rays absorber compounds. The experimental UV absorption data are in good agreement with those predicted data using the Time-dependent density functional theory (TD-DFT) [B3LYP/6-311 + G(d,p)]. A suitable forecasting model (R > 0.8, P < 0.0001) was revealed. Predictive three-dimensional quantitative structure-property relationship (3D-QSPR) model was established using multifit molecular alignment rule of Sybyl program, which conclusion is consistent with the TD-DFT calculation. The exceptional photostability mechanism of such ultraviolet rays absorber compounds was studied and confirmed as principally banked upon their ability to undergo excited-state deactivation via an ultrafast excited-state proton transfer (ESIPT). The intramolecular hydrogen bond (IMHB) of 1,3,5-triazines compounds is the basis for the excited state proton transfer, which was explored by IR spectroscopy, UV spectra, structural and energetic aspects of different conformers and frontier molecular orbitals analysis.

Excitonic states and defect physics of two-dimensional group-IV monochalcogenides.

NASA Astrophysics Data System (ADS)

Gomes, Lidia; Carvalho, Alexandra; Trevisanutto, Paolo; Rodin, Aleksandr; Neto, Antonio

Layered group-IV monochalcogenides have become an important group of materials within the ever-growing family of two-dimensional crystals. Among the binary IV-VI compounds, SnS, SnSe, GeS, and GeSe form a subgroup with orthorhombic structure which has shown exciting particularities and has been considered of high potential for numerous application. We give a brief overview of some important properties of the 2D form of this group and focus on recent results addressing the excitonic properties and the impact of the introduction of point defects on their structures. Vacancies and oxygen defects are modeled using first principles calculations. Energetic and structural analysis of five different models for chemisorbed oxygen atoms, reveals a better resistance of these materials to oxidation if compared to their isostructural partner, phosphorene. We also discuss a parallel work where quasi-particle band structure and excitonic properties of GeS and GeSe monolayers are investigated through ab initio GW and Bethe-Salpeter equation calculations. Within the main results, we show that the optical spectra of both materials are dominated by excitonic effects, however, GeS presents a remarkably larger binding energy of 1 eV. NRF-CRP award Novel 2D materials with tailored properties: beyond graphene (R-144-000-295-281) 1.

Rachis morphology cannot accurately predict the mechanical performance of primary feathers in extant (and therefore fossil) feathered flyers

NASA Astrophysics Data System (ADS)

Lees, John; Garner, Terence; Cooper, Glen; Nudds, Robert

2017-02-01

It was previously suggested that the flight ability of feathered fossils could be hypothesized from the diameter of their feather rachises. Central to the idea is the unvalidated assumption that the strength of a primary flight feather (i.e. its material and structural properties) may be consistently calculated from the external diameter of the feather rachis, which is the only dimension that is likely to relate to structural properties available from fossils. Here, using three-point bending tests, the relationship between feather structural properties (maximum bending moment, Mmax and Young's modulus, Ebend) and external morphological parameters (primary feather rachis length, diameter and second moment of area at the calamus) in 180 primary feathers from four species of bird of differing flight style was investigated. Intraspecifically, both Ebend and Mmax were strongly correlated with morphology, decreasing and increasing, respectively, with all three morphological measures. Without accounting for species, however, external morphology was a poor predictor of rachis structural properties, meaning that precise determination of aerial performance in extinct, feathered species from external rachis dimensions alone is not possible. Even if it were possible to calculate the second moment of area of the rachis, our data suggest that feather strength could still not be reliably estimated.

First-Principles Calculations on the Origin of Mechanical Properties and Electronic Structures of 5d Transition Metal Monocarbides MC (M = Hf, Ta, W, Re, Os, Ir, and Pt)

NASA Astrophysics Data System (ADS)

Fukuichi, Masayuki; Momida, Hiroyoshi; Geshi, Masaaki; Michiuchi, Masato; Sogabe, Koichi; Oguchi, Tamio

2018-04-01

Much is not systematically known about the origin of mechanical properties among 5d transition metal carbides including tungsten carbide. In order to understand the microscopic origin of hardness, the mechanical properties and electronic structures of 5d transition metal monocarbides MC (M = Hf, Ta, W, Re, Os, Ir, and Pt) in five different structures (NaCl, WC, ZnS, CsCl, and NiAs type) are analyzed using first-principles calculations based on the density functional theory. Our results would indicate that WC-type WC and NiAs-type ReC have the highest and second highest hardness among all of the MC, respectively, in terms of the Debye temperature. By examining the Debye temperature in the series, it is found that MC in the range of less and more than half filled 5d shells are brittle and ductile, respectively. Our results would indicate that filling in the bonding and anti-bonding states contributes to brittleness and ductility. The Debye temperature could be a key to understanding hardness in terms of bulk and shear moduli. In addition, we evaluate some other structural properties such as equilibrium volume, formation enthalpy, and elastic constant to investigate structural stability. Based on the theoretical findings, the microscopic mechanisms of hardness and brittleness in the transition metal carbides are discussed.

First-principle calculations of crystal structures, electronic structures, and optical properties of RETaO4 (RE = Y, La, Sm, Eu, Dy, Er)

NASA Astrophysics Data System (ADS)

Ma, Zhuang; Zheng, Jiayi; Wang, Song; Gao, Lihong

2018-01-01

It is an effective method to protect components from high power laser damage using high reflective materials. The rare earth tantalates RETaO4 with high dielectric constant suggests that they may have very high reflectivity, according to the relationship between dielectric constant and reflectivity. The crystal structures, electronic structures, and optical properties of RETaO4 (RE=Y, La, Sm, Eu, Dy, Er) have been studied by first-principle calculations. With the increasing atomic number of RE (i.e., the number of 4f electrons), a 4f electron shell moves from the bottom of conduction band to the forbidden gap and then to the valence band. The relationship between the electronic structures and optical properties is explored. The electron transitions among O 2p states, RE 4f states, and Ta 5d states have a key effect on optical properties such as dielectric function, absorption coefficient, and reflectivity. For the series of RETaO4, the appearance of the 4f electronic states will obviously promote the improvement of reflectivity. When the 4f states appear at the middle of the forbidden gap, the reflectivity reaches the maximum. The reflectivity of EuTaO4 at 1064 nm is up to 93.47%, indicating that it has potential applications in the antilaser radiation area.

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

PubMed Central

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; Wang, Shibing; Lin, Yu; Zeng, Qiaoshi; Xu, Gang; Liu, Zhenxian; Solanki, G. K.; Patel, K. D.; Cui, Yi; Hwang, Harold Y.; Mao, Wendy L.

2015-01-01

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe2 up to ∼60 GPa using multiple experimental techniques and ab-initio calculations. MoSe2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides. PMID:26088416

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

DOE PAGES

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; ...

2015-06-19

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe 2 up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe 2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS 2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSemore » 2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides.« less

Electronic Structure and Optical Properties of Cu 2ZnGeSe 4. First-Principles Calculations and Vacuum-Ultraviolet Spectroscopic Ellipsometric Studies

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

Choi, Sukgeun; Park, Ji-Sang; Donohue, Andrea

2015-11-19

Cu 2ZnGeSe 4 is of interest for the development of next-generation thin-film photovoltaic technologies. To understand its electronic structure and related fundamental optical properties, we perform first-principles calculations for three structural variations: kesterite, stannite, and primitive-mixed CuAu phases. The calculated data are compared with the room-temperature dielectric functionϵ=ϵ1+iϵ2 spectrum of polycrystalline Cu 2ZnGeSe 4 determined by vacuum-ultraviolet spectroscopic ellipsometry in the photon-energy range of 0.7 to 9.0 eV. Ellipsometric data are modeled with the sum of eight Tauc-Lorentz oscillators, and the best-fit model yields the band-gap and Tauc-gap energies of 1.25 and 1.19 eV, respectively. A comparison of overall peakmore » shapes and relative intensities between experimental spectra and the calculated ϵ data for three structural variations suggests that the sample may not have a pure (ordered) kesterite phase. We found that the complex refractive index N=n+ik, normal-incidence reflectivity R, and absorption coefficients α are calculated from the modeled ϵ spectrum, which are also compared with those of Cu 2ZnSnSe 4 . The spectral features for Cu 2ZnGeSe 4 appear to be weaker and broader than those for Cu 2ZnSnSe 4 , which is possibly due to more structural imperfections presented in Cu 2ZnGeSe 4 than Cu 2ZnSnSe 4 .« less

Quantitative structure-property relationship (correlation analysis) of phosphonic acid-based chelates in design of MRI contrast agent.

PubMed

Tiwari, Anjani K; Ojha, Himanshu; Kaul, Ankur; Dutta, Anupama; Srivastava, Pooja; Shukla, Gauri; Srivastava, Rakesh; Mishra, Anil K

2009-07-01

Nuclear magnetic resonance imaging is a very useful tool in modern medical diagnostics, especially when gadolinium (III)-based contrast agents are administered to the patient with the aim of increasing the image contrast between normal and diseased tissues. With the use of soft modelling techniques such as quantitative structure-activity relationship/quantitative structure-property relationship after a suitable description of their molecular structure, we have studied a series of phosphonic acid for designing new MRI contrast agent. Quantitative structure-property relationship studies with multiple linear regression analysis were applied to find correlation between different calculated molecular descriptors of the phosphonic acid-based chelating agent and their stability constants. The final quantitative structure-property relationship mathematical models were found as--quantitative structure-property relationship Model for phosphonic acid series (Model 1)--log K(ML) = {5.00243(+/-0.7102)}- MR {0.0263(+/-0.540)}n = 12 l r l = 0.942 s = 0.183 F = 99.165 quantitative structure-property relationship Model for phosphonic acid series (Model 2)--log K(ML) = {5.06280(+/-0.3418)}- MR {0.0252(+/- .198)}n = 12 l r l = 0.956 s = 0.186 F = 99.256.

Structural and magnetic properties of FeGen-/0 (n = 3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations

NASA Astrophysics Data System (ADS)

Deng, Xiao-Jiao; Kong, Xiang-Yu; Liang, Xiaoqing; Yang, Bin; Xu, Hong-Guang; Xu, Xi-Ling; Feng, Gang; Zheng, Wei-Jun

2017-12-01

The structural, electronic, and magnetic properties of FeGen-/0 (n = 3-12) clusters were investigated by using anion photoelectron spectroscopy in combination with density functional theory calculations. For both anionic and neutral FeGen (n = 3-12) clusters with n ≤ 7, the dominant structures are exohedral. The FeGe8-/0 clusters have half-encapsulated boat-shaped structures, and the opening of the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage from n = 9 to 11. The structures of FeGe10-/0 can be viewed as two Ge atoms symmetrically capping the opening of the boat-shaped structure of FeGe8, and those of FeGe12-/0 are distorted hexagonal prisms with the Fe atom at the center. Natural population analysis shows that there is an electron transfer from the Ge atoms to the Fe atom at n = 8-12. The total magnetic moment of FeGen-/0 and local magnetic moment of the Fe atom have not been quenched.

First principle study of electronic structures and optical properties of Ce-doped SiO2

NASA Astrophysics Data System (ADS)

Cong, Wei-Yan; Lu, Ying-Bo; Zhang, Peng; Guan, Cheng-Bo

2018-05-01

Electronic structures and optical properties of Silicon dioxide (SiO2) systems with and without cerium(Ce) dopant were calculated using the density functional theory. We find that after the Ce incorporation, a new localized impurity band appears between the valance band maximum (VBM) and the conduction band minimum (CBM) of SiO2 system, which is induced mainly by the Ce-4f orbitals. The localized impurity band constructs a bridge between the valence band and the conduction band, making the electronic transition much easier. The calculated optical properties show that in contrast from the pure SiO2 sample, absorption in the visible-light region is found in Ce-doped SiO2 system, which originates from the transition between the valence band and Ce-4f dominated impurity band, as well as the electronic transition from Ce-4f states to Ce-5d states. All calculated results indicate that Ce doping is an effective strategy to improve the optical performance of SiO2 sample, which is in agreement with the experimental results.

A theoretical study of structural and electronic properties of pentacene/Al(100) interface.

PubMed

Saranya, G; Nair, Shiny; Natarajan, V; Kolandaivel, P; Senthilkumar, K

2012-09-01

The first principle calculations within the framework of density functional theory have been performed for the pentacene molecule deposited on the aluminum Al(100) substrate to study the structural and electronic properties of the pentacene/Al(100) interface. The most stable configuration was found at bridge site with 45° rotation of the pentacene molecule on Al(100) surface with a vertical distance of 3.4 Å within LDA and 3.8 Å within GGA functionals. The calculated adsorption energy reveals that the adsorption of pentacene molecule on Al(100) surface is physisorption. For the stable adsorption geometry the electronic properties such as density of states (DOS), partial density of states (PDOS), Mulliken population analysis and Schottky barrier height are studied. The analysis of atomic charge, DOS and PDOS show that the charge is transferred from the Al(100) surface to pentacene molecule, and the transferred charge is about -0.05 electrons. For the adsorbed system, the calculated Schottky barrier height for hole and electron transport is 0.27 and 1.55 eV, respectively. Copyright © 2012 Elsevier Inc. All rights reserved.

Ab initio study on the structural and electronic properties of water surrounding a multifunctional nanoprobe

NASA Astrophysics Data System (ADS)

Xia, Xiuli; Shao, Yuanzhi

2018-02-01

We report the magneto-electric behavior of a dual-modality biomedical nanoprobe, a ternary nanosystem consisting of gold and gadolinia clusters and water molecules, with the effect of both nanoclusters on the structural and electronic properties of water. The hydrogen-oxygen bond lengths and angles as well as electronic charges of water molecules surrounding both nanoclusters were calculated using Hubbard U corrected density functional theory aided by molecular dynamics approach. The calculations reveal existence of a magneto-electric interaction between gold and gadolinium oxide nanoclusters, which influences the physical properties of surrounding water remarkably. A broader (narrower) distribution of Hsbnd O bond lengths (Hsbnd Osbnd H bond angles) was observed at the presence of either gold or gadolinia nanoclusters. The presence of Gd6O9 cluster leads to the larger charges of neighbour oxygen atoms. The distribution of oxygen atom charges becomes border when both Gd6O9 and Au13 clusters coexist. Ab initio calculation provides a feasible approach to explore the most essential interactions among functional components of a multimodal nanoprobe applied in aqueous environment.

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.

Activation volumes of oxygen self-diffusion in fluorite structured oxides

DOE PAGES

Christopoulos, S-R G.; Kordatos, A.; Cooper, Michael William D.; ...

2016-10-27

In this study, fluorite structured oxides are used in numerous applications and as such it is necessary to determine their materials properties over a range of conditions. In the present study we employ molecular dynamics calculations to calculate the elastic and expansivity data, which are then used in a thermodynamic model (the cBΩ model) to calculate the activation volumes of oxygen self-diffusion coefficient in ThO 2, UO 2 and PuO 2 fluorite structured oxides over a wide temperature range. We present relations to calculate the activation volumes of oxygen self-diffusion coefficient in ThO 2, UO 2 and PuO 2 formore » a wide range of temperature (300–1700 K) and pressure (–7.5 to 7.5 GPa).« less

Structural, Electronic and Qsar Properties of the Cyfluthrin Molecule:. a Theoretical AM1 and PM3 Treatment

NASA Astrophysics Data System (ADS)

Çalişir, Emine Deniz; Erkoç, Şakir

Cyfluthrin is a synthetic cyano-containing pyrethroid insecticide that has both contact and stomach poison action. It is a nonsystemic chemical used to control cutworms, ants, silverfish, cockroaches, mosquitoes, tobacco budworm and many others. Its primary agricultural uses have been for control of chewing and sucking insects on crops such as cotton, turf, ornamentals, hops, cereal, corn, deciduous fruit, peanuts, potatoes, and other vegetables. Cyfluthrin is also used in public health situations and for structural pest control. The structural, vibrational, electronic and QSAR properties of the cyfluthrin molecule in gas phase have been investigated theoretically by performing molecular mechanics method by using MM+ force field, and semi-empirical molecular orbital AM1 and PM3 calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. According to PM3 calculation, heat of formation of cyfluthrin molecule is about -48.58 kcal/mol (exothermic), which shows that this molecule thermodynamically be stable. The HOMO energy level for this molecule is found to be -9.701 eV and the LUMO energy level is -0.660 eV giving rise to a gap of 9.041 eV, which also indicates that cyfluthrin is thermodynamically stable.

Study on the Electronic Transport Properties of Zigzag GaN Nanotubes

NASA Astrophysics Data System (ADS)

Li, Enling; Wang, Xiqiang; Hou, Liping; Zhao, Danna; Dai, Yuanbin; Wang, Xuewen

2011-02-01

The electronic transport properties of zigzag GaN nanotubes (n, 0) (4 <= n <= 9) have been calculated using the density functional theory and non-equilibrium Green's functions method. Firstly, the density functional theory (DFT) is used to optimize and calculate the electronic structure of GaNNTs (n, 0) (4<=n<=9). Secondly, DFT and non-equilibrium Green function (NEGF) method are also used to predict the electronic transport properties of GaNNTs two-probe system. The results showed: there is a corresponding relation between the electronic transport properties and the valley of state density of each GaNNT. In addition, the volt-ampere curve of GaNNT is approximately linear.

Full-Potential Calculation of Structural, Electronic, and Thermodynamic Properties of Fluoroperovskite { CsMF}3 (M = Be and Mg)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, A.; Baki, N.; Haddou, A.; Khalfa, M.; Abbar, B.; Omran, S. Bin; Uğur, G.; Uğur, Ş.; Khenata, R.

2012-12-01

The structural and electronic properties of the cubic fluoroperoveskite { CsBeF}3 and { CsMgF}3 have been investigated using the full-potential-linearized augmented plane wave method within the density functional theory. The exchange-correlation potential was treated with the local density approximation and the generalized gradient approximation. The calculations of the electronic band structures show that { CsBeF}_{3 } has an indirect bandgap, whereas { CsMgF}3 has a direct bandgap. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effect of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and the heat capacity for { CsBeF}3 and { CsMgF}3 compounds are investigated for the first time.

High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO 4 and TmPO 4

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

Gomis, O.; Lavina, B.; Rodríguez-Hernández, P.

2017-01-20

Zircon-type holmium phosphate (HoPO 4) and thulium phosphate (TmPO 4) have been studied by single-crystal x-ray diffraction and ab initio calculations. We report on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The equation of state for both compounds is accurately determined. We have also obtained information on the polyhedral compressibility which is used to explain the anisotropic axial compressibility and the bulk compressibility. Both compounds are ductile and more resistive to volume compression than to shear deformation at all pressures. Furthermore, the elastic anisotropy is enhanced upon compression. Finally, the calculations indicatemore » that the possible causes that make the zircon structure unstable are mechanical instabilities and the softening of a silent B 1u mode.« less

First-principles calculations of the thermodynamic properties of transuranium elements in a molten salt medium

NASA Astrophysics Data System (ADS)

Noh, Seunghyo; Kwak, Dohyun; Lee, Juseung; Kang, Joonhee; Han, Byungchan

2014-03-01

We utilized first-principles density-functional-theory (DFT) calculations to evaluate the thermodynamic feasibility of a pyroprocessing methodology for reducing the volume of high-level radioactive materials and recycling spent nuclear fuels. The thermodynamic properties of transuranium elements (Pu, Np and Cm) were obtained in electrochemical equilibrium with a LiCl-KCl molten salt as ionic phases and as adsorbates on a W(110) surface. To accomplish the goal, we rigorously calculated the double layer interface structures on an atomic resolution, on the thermodynamically most stable configurations on W(110) surfaces and the chemical activities of the transuranium elements for various coverages of those elements. Our results indicated that the electrodeposition process was very sensitive to the atomic level structures of Cl ions at the double-layer interface. Our studies are easily expandable to general electrochemical applications involving strong redox reactions of transition metals in non-aqueous solutions.

First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3

NASA Astrophysics Data System (ADS)

Xu, Yong-Qiang; Wu, Shao-Yi; Ding, Chang-Chun; Wu, Li-Na; Zhang, Gao-Jun

2018-03-01

The geometric structures, band structures, density of states and optical absorption spectra are studied for cubic and orthorhombic KNbO3 (C- and O-KNO) crystals by using first-principles calculations. Based on the above calculation results, the mechanisms of photocatalytic properties for both crystals are further theoretically investigated to deepen the understandings of their photocatalytic activity from the electronic level. Calculations for the effective masses of electron and hole are carried out to make comparison in photocatalytic performance between cubic and orthorhombic phases. Optical absorption in cubic phase is found to be stronger than that in orthorhombic phase. C-KNO has smaller electron effective mass, higher mobility of photogenerated electrons, lower electron-hole recombination rate and better light absorption capacity than O-KNO. So, the photocatalytic activity of cubic phase can be higher than orthorhombic one. The present work may be beneficial to explore the series of perovskite photocatalysts.

Effective lattice Hamiltonian for monolayer tin disulfide: Tailoring electronic structure with electric and magnetic fields

NASA Astrophysics Data System (ADS)

Yu, Jin; van Veen, Edo; Katsnelson, Mikhail I.; Yuan, Shengjun

2018-06-01

The electronic properties of monolayer tin dilsulfide (ML -Sn S2 ), a recently synthesized metal dichalcogenide, are studied by a combination of first-principles calculations and tight-binding (TB) approximation. An effective lattice Hamiltonian based on six hybrid s p -like orbitals with trigonal rotation symmetry are proposed to calculate the band structure and density of states for ML -Sn S2 , which demonstrates good quantitative agreement with relativistic density-functional-theory calculations in a wide energy range. We show that the proposed TB model can be easily applied to the case of an external electric field, yielding results consistent with those obtained from full Hamiltonian results. In the presence of a perpendicular magnetic field, highly degenerate equidistant Landau levels are obtained, showing typical two-dimensional electron gas behavior. Thus, the proposed TB model provides a simple way in describing properties in ML -Sn S2 .

Phenothiazine-anthraquinone donor-acceptor molecules: synthesis, electronic properties and DFT-TDDFT computational study.

PubMed

Zhang, Wen-Wei; Mao, Wei-Li; Hu, Yun-Xia; Tian, Zi-Qi; Wang, Zhi-Lin; Meng, Qing-Jin

2009-09-17

Two donor-acceptor molecules with different pi-electron conjugative units, 1-((10-methyl-10H-phenothiazin-3-yl)ethynyl)anthracene-9,10-dione (AqMp) and 1,1'-(10-methyl-10H-phenothiazine-3,7-diyl)bis(ethyne-2,1-diyl)dianthracene-9,10-dione (Aq2Mp), have been synthesized and investigated for their photochemical and electrochemical properties. Density functional theory (DFT) calculations provide insights into their molecular geometry, electronic structures, and properties. These studies satisfactorily explain the electrochemistry of the two compounds and indicate that larger conjugative effect leads to smaller HOMO-LUMO gap (Eg) in Aq2Mp. Both compounds show ICT and pi --> pi* transitions in the UV-visible range in solution, and Aq2Mp has a bathochromic shift and shows higher oscillator strength of the absorption, which has been verified by time-dependent DFT (TDDFT) calculations. The differences between AqMp and Aq2Mp indicate that the structural and conjugative effects have great influence on the electronic properties of the molecules.

First principle investigations of the physical properties of hydrogen-rich MgH2

NASA Astrophysics Data System (ADS)

Zarshenas, Mohammed; Ahmed, R.; Benali Kanoun, Mohammed; Haq, Bakhtiar ul; Radzi Mat Isa, Ahmad; Goumri-Said, Souraya

2013-12-01

Hydrogen being a cleaner energy carrier has increased the importance of hydrogen-containing light metal hydrides, in particular those with large gravimetric hydrogen density like magnesium hydride (MgH2). In this study, density functional and density functional perturbation theories are combined to investigate the structural, elastic, thermodynamic, electronic and optical properties of MgH2. Our structural parameters calculated with those proposed by Perdew, Burke and Ernzerof generalized gradient approximation (PBE-GGA) and Wu-Cohen GGA (WC-GGA) are in agreement with experimental measurements, however the underestimated band gap values calculated using PBE-GGA and WC-GGA were greatly improved with the GGA suggested by Engle and Vosko and the modified Becke-Johnson exchange correlation potential by Trans and Blaha. As for the thermodynamic properties the specific heat values at low temperatures were found to obey the T3 rule and at higher temperatures Dulong and Petit's law. Our analysis of the optical properties of MgH2 also points to its potential application in optoelectronics.

Synthesis, crystal structure, photophysical properties and theoretical studies of a novel bis(phenylisoxazolyl) benzene derivative

NASA Astrophysics Data System (ADS)

de Brito, A. C. F.; Correa, R. S.; Pinto, A. A.; Matos, M. J. S.; Tenorio, J. C.; Taylor, J. G.; Cazati, T.

2018-07-01

Isoxazoles have well established biological activities but, have been underexplored as synthetic intermediates for applications in materials science. The aims of this work are to synthesis a novel isoxazole and analyze its structural and photophysical properties for application in electronic organic materials. The novel bis (phenylisoxazolyl) benzene compound was synthesized in four steps and characterized by NMR, high resolution mass spectrometry, differential thermal analysis, infrared spectroscopy, cyclic voltammetry, ultraviolet-visible spectroscopy, fluorescence spectroscopy, DFT and TDDFT calculations. The molecule presented optical absorption in the ultraviolet region (from 290 nm to 330 nm), with maximum absorption length centered at 306 nm. The molar extinction coefficients (ε), fluorescence emission spectra and quantum efficiencies in chloroform and dimethylformamide solution were determined. Cyclic voltammetry analysis was carried out for estimating the HOMO energy level and these properties make it desirable material for photovoltaic device applications. Finally, the excited-state properties of present compound were calculated by time-dependent density functional theory (TDDFT).

Effect of doping of tin on optoelectronic properties of indium oxide: DFT study

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

Tripathi, Madhvendra Nath, E-mail: ommadhav27@gmail.com

2015-06-24

Indium tin oxide is widely used transparent conductor. Experimentally observed that 6% tin doping in indium oxide is suitable for optoelectronic applications and more doping beyond this limit degrades the optoelectronic property. The stoichiometry (In{sub 32-x}Sn{sub x}O{sub 48+x/2}; x=0-6) is taken to understand the change in lattice parameter, electronic structure, and optical property of ITO. It is observed that lattice parameter increases and becomes constant after 6% tin doping that is in good agreement of the experimental observation. The electronic structure calculation shows that the high tin doping in indium oxide adversely affects the dispersive nature of the bottom ofmore » conduction band of pure indium oxide and decreases the carrier mobility. Optical calculations show that transmittance goes down upto 60% for the tin concentration more than 6%. The present paper shows that how more than 6% tin doping in indium oxide adversely affects the optoelectronic property of ITO.« less

Electronic structure and optical properties of CuAlO2 under biaxial strain.

PubMed

Ghosh, C K; Sarkar, D; Mitra, M K; Chattopadhyay, K K

2012-06-13

An ab initio calculation has been carried out to investigate the biaxial strain ( - 10.71% < ε < 9.13%) effect on elastic, electronic and optical properties of CuAlO(2). All the elastic constants (c(11), c(12), c(13), c(33)) except c(44) decrease (increase) during tensile (compressive) strain. The band gap is found to decrease in the presence of tensile as well as compressive strain. The relative decrease of the band gap is asymmetric with respect to the sign of the strain. Significant differences between the parallel and perpendicular components of the dielectric constant and the optical properties have been observed due to anisotropic crystal structure. It is further noticed that these properties are easily tunable by strain. Importantly, the collective oscillation of the valence electrons has been identified for light polarized perpendicular to the c-axis. From calculations, it is clear that the tensile strain can enhance the hole mobility as well as the transparency of CuAlO(2).

Electronic structure and optical properties of CuAlO2 under biaxial strain

NASA Astrophysics Data System (ADS)

Ghosh, C. K.; Sarkar, D.; Mitra, M. K.; Chattopadhyay, K. K.

2012-06-01

An ab initio calculation has been carried out to investigate the biaxial strain ( - 10.71% < ɛ < 9.13%) effect on elastic, electronic and optical properties of CuAlO2. All the elastic constants (c11, c12, c13, c33) except c44 decrease (increase) during tensile (compressive) strain. The band gap is found to decrease in the presence of tensile as well as compressive strain. The relative decrease of the band gap is asymmetric with respect to the sign of the strain. Significant differences between the parallel and perpendicular components of the dielectric constant and the optical properties have been observed due to anisotropic crystal structure. It is further noticed that these properties are easily tunable by strain. Importantly, the collective oscillation of the valence electrons has been identified for light polarized perpendicular to the c-axis. From calculations, it is clear that the tensile strain can enhance the hole mobility as well as the transparency of CuAlO2.

Electronic structure and thermoelectric transport properties of the golden Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} under pressure

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

Xu, Bin, E-mail: hnsqxubin@163.com; Gao, Changzheng; Zhang, Jing

2016-05-15

A lot of physical properties of Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} have investigated experimentally, hence, we calculated electronic structure and thermoelectric transport properties by the first-principles calculation under pressure. The increase of the band gaps is very fast from 30 GPa to 35 GPa, which is mainly because of the rapid change of the lattice constants. The total density of states becomes smaller with increasing pressure, which shows that Seebeck coefficient gradually decreases. Two main peaks of Seebeck coefficients always decrease and shift to the high doping area with increasing temperature under pressure. The electrical conductivities always decrease withmore » increasing temperature under pressure. The electrical conductivity can be improved by increasing pressure. Electronic thermal conductivity increases with increasing pressure. It is noted that the thermoelectric properties is reduced with increasing temperature.« less

First-Principles Study of Electronic Structure, Mechanical, and Thermoelectric Properties of Ternary Palladates CdPd3O4 and TlPd3O4

NASA Astrophysics Data System (ADS)

Khan, Amin; Ali, Zahid; Khan, Imad; Ahmad, Iftikhar

2018-03-01

Ternary palladates CdPd3O4 and TlPd3O4 have been studied theoretically using the generalized gradient approximation (GGA), modified Becke-Johnson, and spin-orbit coupling (GGA-SOC) exchange-correlation functionals in the density functional theory (DFT) framework. From the calculated ground-state properties, it is found that SOC effects are dominant in these palladates. Mechanical properties reveal that both compounds are ductile in nature. The electronic band structures show that CdPd3O4 is metallic, whereas TlPd3O4 is an indirect-bandgap semiconductor with energy gap of 1.1 eV. The optical properties show that TlPd3O4 is a good dielectric material. The dense electronic states, narrow-gap semiconductor nature, and Seebeck coefficient of TlPd3O4 suggest that it could be used as a good thermoelectric material. The magnetic susceptibility calculated by post-DFT treatment confirmed the paramagnetic behavior of these compounds.

Mapping the conduction band edge density of states of γ-In2Se3 by diffuse reflectance spectra

NASA Astrophysics Data System (ADS)

Kumar, Pradeep; Vedeshwar, Agnikumar G.

2018-03-01

It is demonstrated that the measured diffuse reflectance spectra of γ-In2Se3 can be used to map the conduction band edge density of states through Kubelka-Munk analysis. The Kubelka-Munk function derived from the measured spectra almost mimics the calculated density of states in the vicinity of conduction band edge. The calculation of density of states was carried out using first-principles approach yielding the structural, electronic, and optical properties. The calculations were carried out implementing various functionals and only modified Tran and Blaha (TB-MBJ) results tally closest with the experimental result of band gap. The electronic and optical properties were calculated using FP-LAPW + lo approach based on the Density Functional Theory formalism implementing only TB-mBJ functional. The electron and hole effective masses have been calculated as me * = 0.25 m 0 and mh * = 1.11 m 0 , respectively. The optical properties clearly indicate the anisotropic nature of γ-In2Se3.

Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure

PubMed Central

Liu, Hanyu; Naumov, Ivan I.; Hoffmann, Roald; Ashcroft, N. W.; Hemley, Russell J.

2017-01-01

A systematic structure search in the La–H and Y–H systems under pressure reveals some hydrogen-rich structures with intriguing electronic properties. For example, LaH10 is found to adopt a sodalite-like face-centered cubic (fcc) structure, stable above 200 GPa, and LaH8 a C2/m space group structure. Phonon calculations indicate both are dynamically stable; electron phonon calculations coupled to Bardeen–Cooper–Schrieffer (BCS) arguments indicate they might be high-Tc superconductors. In particular, the superconducting transition temperature Tc calculated for LaH10 is 274–286 K at 210 GPa. Similar calculations for the Y–H system predict stability of the sodalite-like fcc YH10 and a Tc above room temperature, reaching 305–326 K at 250 GPa. The study suggests that dense hydrides consisting of these and related hydrogen polyhedral networks may represent new classes of potential very high-temperature superconductors. PMID:28630301

Using experimental studies and theoretical calculations to analyze the molecular mechanism of coumarin, p-hydroxybenzoic acid, and cinnamic acid

NASA Astrophysics Data System (ADS)

Hsieh, Tiane-Jye; Su, Chia-Ching; Chen, Chung-Yi; Liou, Chyong-Huey; Lu, Li-Hwa

2005-05-01

Three natural products, Coumarin ( 1), p-hydroxybenzoic acid ( 2), trans-cinnamic acid ( 3) were isolated from the natural plant of indigenous cinnamon and the structures including relative stereochemistry were elucidated on the basis of spectroscopic data and theoretical calculations. Their sterochemical structures were determined by NMR spectroscopy, mass spectroscopy, and X-ray crystallography. The p-hydroxybenzoic acid complex with water is reported to show the existence of two hydrogen bonds. The two hydrogen bonds are formed in the water molecule of two hydrogen-accepting oxygen of carbonyl group of the p-hydroxybenzoic acid. The intermolecular interaction two hydrogen bond of the model system of the water- p-hydroxybenzoic acid was investigated. An experimental study and a theoretical analysis using the B3LYP/6-31G* method in the GAUSSIAN-03 package program were conducted on the three natural products. The theoretical results are supplemented by experimental data. Optimal geometric structures of three compounds were also determined. The calculated molecular mechanics compared quite well with those obtained from the experimental data. The ionization potentials, highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, energy gaps, heat of formation, atomization energies, and vibration frequencies of the compounds were also calculated. The results of the calculations show that three natural products are stable molecules with high reactive and various other physical properties. The study also provided an explicit understanding of the sterochemical structure and thermodynamic properties of the three natural products.

How realistic is the pore size distribution calculated from adsorption isotherms if activated carbon is composed of fullerene-like fragments?

PubMed

Terzyk, Artur P; Furmaniak, Sylwester; Harris, Peter J F; Gauden, Piotr A; Włoch, Jerzy; Kowalczyk, Piotr; Rychlicki, Gerhard

2007-11-28

A plausible model for the structure of non-graphitizing carbon is one which consists of curved, fullerene-like fragments grouped together in a random arrangement. Although this model was proposed several years ago, there have been no attempts to calculate the properties of such a structure. Here, we determine the density, pore size distribution and adsorption properties of a model porous carbon constructed from fullerene-like elements. Using the method proposed recently by Bhattacharya and Gubbins (BG), which was tested in this study for ideal and defective carbon slits, the pore size distributions (PSDs) of the initial model and two related carbon models are calculated. The obtained PSD curves show that two structures are micro-mesoporous (with different ratio of micro/mesopores) and the third is strictly microporous. Using the grand canonical Monte Carlo (GCMC) method, adsorption isotherms of Ar (87 K) are simulated for all the structures. Finally PSD curves are calculated using the Horvath-Kawazoe, non-local density functional theory (NLDFT), Nguyen and Do, and Barrett-Joyner-Halenda (BJH) approaches, and compared with those predicted by the BG method. This is the first study in which different methods of calculation of PSDs for carbons from adsorption data can be really verified, since absolute (i.e. true) PSDs are obtained using the BG method. This is also the first study reporting the results of computer simulations of adsorption on fullerene-like carbon models.

Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

NASA Astrophysics Data System (ADS)

Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

2015-11-01

Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G0W0, GW0 to partially self-consistent sc-GW0, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW0-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

Structural, electronic and magnetic properties of Cd1-xTMxS (TM=Co and V) by ab-initio calculations

NASA Astrophysics Data System (ADS)

Yahi, Hakima; Meddour, Athmane

2016-03-01

The structural, electronic and ferromagnetic properties of Cd1-xTMxS (TM=Co and V) compounds at x=0.25, 0.50 and 0.75 in zinc blende (B3) phase, have been investigated using all-electron full-potential linear muffin tin orbital (FP-LMTO) calculations within the frame work of the density functional theory and the generalized gradient approximation. The electronic properties exhibit half-metallic behavior at x=0.25, 0.50, and 0.75 for Cd1-xVxS and x=0.25 and 0.50 for Cd1-xCoxS, while Cd1-xCoxS with x=0.75 is nearly half-metallic. The calculated magnetic moment per substituted transition metal (TM) atom for half-metallic compounds is found to be 3 μB, whereas that of a nearly half-metallic compound is 2.29 μB. The analysis of band structure and density of states shows that the TM-3d states play a key role in generating spin-polarization and magnetic moment in these compounds. Furthermore, we establish that the p-d hybridization reduces the local magnetic moment of Co and enhances that of V from their free space charge value of 3 μB and creates small local magnetic moments on nonmagnetic Cd and S sites. The exchange constant N0α and N0β have been calculated to validate the effects resulting from exchange splitting process.

A complete assignment of the vibrational spectra of 2-furoic acid based on the structures of the more stable monomer and dimer.

PubMed

Ghalla, Houcine; Issaoui, Noureddine; Castillo, María Victoria; Brandán, Silvia Antonia; Flakus, Henryk T

2014-01-01

The structural and vibrational properties of cyclic dimer of 2-furoic acid (2FA) were predicted by combining the available experimental infrared and Raman spectra in the solid phase and ab initio calculations based on density functional theory (DFT) with Pople's basis sets. The calculations show that there are two cyclic dimers for the title molecule that have been theoretically determined in the gas phase, and that only one of them, cis conformer, is present in the solid phase. The complete assignment of the 66 normal vibrational modes for the cis cyclic dimer was performed using the Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology. Four strong bands in the infrared spectrum at 1583, 1427, 1126 and 887 cm(-1) and the group of bands in the Raman spectrum at 1464, 1452, 1147, 1030, 885, 873, 848, 715 and 590 cm(-1) are characteristic of the dimeric form of 2FA in the solid phase. In this work, the calculated structural and vibrational properties of both dimeric species were analyzed and compared between them. In addition, three types of atomic charges, bond orders, possible charge transfer, topological properties of the furan rings, Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) theory calculations were employed to study the stabilities and intermolecular interactions of the both dimers of 2FA. Copyright © 2013 Elsevier B.V. All rights reserved.

Molecular level assessment of thermal transport and thermoelectricity in materials: From bulk alloys to nanostructures

NASA Astrophysics Data System (ADS)

Kinaci, Alper

The ability to manipulate material response to dynamical processes depends on the extent of understanding of transport properties and their variation with chemical and structural features in materials. In this perspective, current work focuses on the thermal and electronic transport behavior of technologically important bulk and nanomaterials. Strontium titanate is a potential thermoelectric material due to its large Seebeck coefficient. Here, first principles electronic band structure and Boltzmann transport calculations are employed in studying the thermoelectric properties of this material in doped and deformed states. The calculations verified that excessive carrier concentrations are needed for this material to be used in thermoelectric applications. Carbon- and boron nitride-based nanomaterials also offer new opportunities in many applications from thermoelectrics to fast heat removers. For these materials, molecular dynamics calculations are used to evaluate lattice thermal transport. To do this, first, an energy moment term is reformulated for periodic boundary conditions and tested to calculate thermal conductivity from Einstein relation in various systems. The influences of the structural details (size, dimensionality) and defects (vacancies, Stone-Wales defects, edge roughness, isotopic disorder) on the thermal conductivity of C and BN nanostructures are explored. It is observed that single vacancies scatter phonons stronger than other type of defects due to unsatisfied bonds in their structure. In pristine states, BN nanostructures have 4-6 times lower thermal conductivity compared to C counterparts. The reason of this observation is investigated on the basis of phonon group velocities, life times and heat capacities. The calculations show that both phonon group velocities and life times are smaller in BN systems. Quantum corrections are also discussed for these classical simulations. The chemical and structural diversity that could be attained by mixing hexagonal boron nitride and graphene provide further avenues for tuning thermal and electronic properties. In this work, the thermal conductivity of hybrid graphene/hexagonal-BN structures: stripe superlattices and BN (graphene) dots embedded in graphene (BN) are studied. The largest reduction in thermal conductivity is observed at 50% chemical mixture in dot superlattices. The dot radius appears to have little effect on the magnitude of reduction around large concentrations while smaller dots are more influential at dilute systems.

OsB 2 and RuB 2, ultra-incompressible, hard materials: First-principles electronic structure calculations

NASA Astrophysics Data System (ADS)

Chiodo, S.; Gotsis, H. J.; Russo, N.; Sicilia, E.

2006-07-01

Recently it has been reported that osmium diboride has an unusually large bulk modulus combined with high hardness, and consequently is a most interesting candidate as an ultra-incompressible and hard material. The electronic and structural properties of the transition metal diborides OsB 2 and RuB 2 have been calculated within the local density approximation (LDA). It is shown that the high hardness is the result of covalent bonding between transition metal d states and boron p states in the orthorhombic structure.

Structural stability, vibrational, and bonding properties of potassium 1, 1'-dinitroamino-5, 5'-bistetrazolate: An emerging green primary explosive.

PubMed

Yedukondalu, N; Vaitheeswaran, G

2015-08-14

Potassium 1,1'-dinitroamino-5,5'-bistetrazolate (K2DNABT) is a nitrogen rich (50.3% by weight, K2C2N12O4) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K2DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (b

Structural stability, vibrational, and bonding properties of potassium 1, 1'-dinitroamino-5, 5'-bistetrazolate: An emerging green primary explosive

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Vaitheeswaran, G.

2015-08-01

Potassium 1,1'-dinitroamino-5,5'-bistetrazolate (K2DNABT) is a nitrogen rich (50.3% by weight, K2C2N12O4) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K2DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (b

Estimation of Melting Points of Organics.

PubMed

Yalkowsky, Samuel H; Alantary, Doaa

2018-05-01

Unified physicochemical property estimation relationships is a system of empirical and theoretical relationships that relate 20 physicochemical properties of organic molecules to each other and to chemical structure. Melting point is a key parameter in the unified physicochemical property estimation relationships scheme because it is a determinant of several other properties including vapor pressure, and solubility. This review describes the first-principals calculation of the melting points of organic compounds from structure. The calculation is based on the fact that the melting point, T m , is equal to the ratio of the heat of melting, ΔH m , to the entropy of melting, ΔS m . The heat of melting is shown to be an additive constitutive property. However, the entropy of melting is not entirely group additive. It is primarily dependent on molecular geometry, including parameters which reflect the degree of restriction of molecular motion in the crystal to that of the liquid. Symmetry, eccentricity, chirality, flexibility, and hydrogen bonding, each affect molecular freedom in different ways and thus make different contributions to the total entropy of fusion. The relationships of these entropy determining parameters to chemical structure are used to develop a reasonably accurate means of predicting the melting points over 2000 compounds. Copyright © 2018 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Functional materials discovery using energy-structure-function maps

NASA Astrophysics Data System (ADS)

Pulido, Angeles; Chen, Linjiang; Kaczorowski, Tomasz; Holden, Daniel; Little, Marc A.; Chong, Samantha Y.; Slater, Benjamin J.; McMahon, David P.; Bonillo, Baltasar; Stackhouse, Chloe J.; Stephenson, Andrew; Kane, Christopher M.; Clowes, Rob; Hasell, Tom; Cooper, Andrew I.; Day, Graeme M.

2017-03-01

Molecular crystals cannot be designed in the same manner as macroscopic objects, because they do not assemble according to simple, intuitive rules. Their structures result from the balance of many weak interactions, rather than from the strong and predictable bonding patterns found in metal-organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here we combine computational crystal structure prediction and property prediction to build energy-structure-function maps that describe the possible structures and properties that are available to a candidate molecule. Using these maps, we identify a highly porous solid, which has the lowest density reported for a molecular crystal so far. Both the structure of the crystal and its physical properties, such as methane storage capacity and guest-molecule selectivity, are predicted using the molecular structure as the only input. More generally, energy-structure-function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties.

Functional materials discovery using energy-structure-function maps.

PubMed

Pulido, Angeles; Chen, Linjiang; Kaczorowski, Tomasz; Holden, Daniel; Little, Marc A; Chong, Samantha Y; Slater, Benjamin J; McMahon, David P; Bonillo, Baltasar; Stackhouse, Chloe J; Stephenson, Andrew; Kane, Christopher M; Clowes, Rob; Hasell, Tom; Cooper, Andrew I; Day, Graeme M

2017-03-30

Molecular crystals cannot be designed in the same manner as macroscopic objects, because they do not assemble according to simple, intuitive rules. Their structures result from the balance of many weak interactions, rather than from the strong and predictable bonding patterns found in metal-organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here we combine computational crystal structure prediction and property prediction to build energy-structure-function maps that describe the possible structures and properties that are available to a candidate molecule. Using these maps, we identify a highly porous solid, which has the lowest density reported for a molecular crystal so far. Both the structure of the crystal and its physical properties, such as methane storage capacity and guest-molecule selectivity, are predicted using the molecular structure as the only input. More generally, energy-structure-function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties.

The Relationship of Physical Property Indicators and Clay Soil Structural Strength of Tomsk Oblast Territory

NASA Astrophysics Data System (ADS)

Kramarenko, V. V.; Nikitenkov, A. N.; Molokov, V. Y.; Matveenko, I. A.; Shramok, A. V.

2015-11-01

The article deals with the characteristic of initial condition in fine-grained soils - its structural strength - pstr. Estimation and measurement of this factor at soil testing are of primary importance for defining its physical and mechanical properties as well as for subsequent calculation of foundation settlements that is insufficiently covered in Code of practice, national standard and inefficiently applicable in practice of engineering geological investigations. The article reveals the relationship between soil physical property, its occurrence depth, which will make possible to forecast pstr over the given territory.

Electronic, thermoelectric and transport properties of cesium cadmium trifluoride: A DFT study

NASA Astrophysics Data System (ADS)

Abraham, Jisha Annie; Pagare, G.; Sanyal, Sankar P.

2018-04-01

The full potential linearized augmented plane wave method based on density functional theory is employed to investigate the electronic structure of CsCdF3. The electronic properties of this compound have been studied from the band structure plot and density of states. The presence of indirect energy gap reveals its insulating nature. Using constant relaxation time, the electrical conductivity, electronic thermal conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory. We have also studied the temperature dependence of thermoelectric properties of this compound.

High temperature thermoelectric properties of rock-salt structure PbS

DOE PAGES

Parker, David S.; Singh, David J.

2013-12-18

We present an analysis of the high temperature transport properties of rock-salt structure PbS, a sister compound to the better studied lead chalcogenides PbSe and PbTe. In this study, we find thermopower magnitudes exceeding 200 V/K in a wide doping range for temperatures of 800 K and above. Based on these calculations, and an analysis of recent experimental work we find that this material has a potential for high thermoelectric performance. Also, we find favorable mechanical properties, based on an analysis of published data.

Structures and magnetic properties of Fe and Ni monoatomic chains encapsulated by an Au nanotube

NASA Astrophysics Data System (ADS)

Han, Zhi-Dong; Li, Xiu-Yan; Yang, Zhi; Liu, Rui-Ping; Liu, Shao-Ding; Zhang, Ying

2012-11-01

Structures and magnetic properties of transition metal (TM) Fe or Ni monoatomic chains (MACs) encapsulated by a Au (5, 5) nanotube (Fe@Au and Ni@Au) are investigated using the density functional theory (DFT). The calculated results show that both Fe@Au and Ni@Au prefer to adopt ferromagnetic (FM) orders as ground states. In particular, the Fe@Au keeps the magnetic properties of free-standing Fe MAC, indicating that this system may be viewed as a new candidate in electromagnetic devices.

Electronic structure and optical properties of triangular GaAs/AlGaAs quantum dots: Exciton and impurity states

NASA Astrophysics Data System (ADS)

Tiutiunnyk, A.; Akimov, V.; Tulupenko, V.; Mora-Ramos, M. E.; Kasapoglu, E.; Ungan, F.; Sökmen, I.; Morales, A. L.; Duque, C. A.

2016-03-01

Electronic structure and optical properties in equilateral triangular GaAs/Al0.3Ga0.7As quantum dots are studied extensively. The effects of donor and acceptor impurity atoms positioned in the orthocenter of the triangle, as well as of the external DC electric field are taken into account. Binding energies of the impurity, exciton energies, interband photoluminescence peak positions as well as linear and non-linear optical properties in THz range caused by transitions between excitonic states are calculated and discussed.

A Study on the Plasmonic Properties of Silver Core Gold Shell Nanoparticles: Optical Assessment of the Particle Structure

NASA Astrophysics Data System (ADS)

Mott, Derrick; Lee, JaeDong; Thi Bich Thuy, Nguyen; Aoki, Yoshiya; Singh, Prerna; Maenosono, Shinya

2011-06-01

This paper reports a qualitative comparison between the optical properties of a set of silver core, gold shell nanoparticles with varying composition and structure to those calculated using the Mie solution. To achieve this, silver nanoparticles were synthesized in aqueous phase from a silver hydroxide precursor with sodium acrylate as dual reducing-capping agent. The particles were then coated with a layer of gold with controllable thickness through a reduction-deposition process. The resulting nanoparticles reveal well defined optical properties that make them suitable for comparison to ideal calculated results using the Mie solution. The discussion focuses on the correlation between the synthesized core shell nanoparticles with varying Au shell thickness and the Mie solution results in terms of the optical properties. The results give insight in how to design and synthesize silver core, gold shell nanoparticles with controllable optical properties (e.g., SPR band in terms of intensity and position), and has implications in creating nanoparticle materials to be used as biological probes and sensing elements.

Graphene-ferromagnet interfaces: hybridization, magnetization and charge transfer.

PubMed

Abtew, Tesfaye; Shih, Bi-Ching; Banerjee, Sarbajit; Zhang, Peihong

2013-03-07

Electronic and magnetic properties of graphene-ferromagnet interfaces are investigated using first-principles electronic structure methods in which a single layer graphene is adsorbed on Ni(111) and Co(111) surfaces. Due to the symmetry matching and orbital overlap, the hybridization between graphene pπ and Ni (or Co) d(z(2)) states is very strong. This pd hybridization, which is both spin and k dependent, greatly affects the electronic and magnetic properties of the interface, resulting in a significantly reduced (by about 20% for Ni and 10% for Co) local magnetic moment of the top ferromagnetic layer at the interface and an induced spin polarization on the graphene layer. The calculated induced magnetic moment on the graphene layer agrees well with a recent experiment. In addition, a substantial charge transfer across the graphene-ferromagnet interfaces is observed. We also investigate the effects of thickness of the ferromagnet slab on the calculated electronic and magnetic properties of the interface. The strength of the pd hybridization and the thickness-dependent interfacial properties may be exploited to design structures with desirable magnetic and transport properties for spintronic applications.

Ab-initio calculations of the Ruddlesden Popper phases CaMnO3, CaO(CaMnO3) and CaO(CaMnO3)2

NASA Astrophysics Data System (ADS)

Cardoso, C.; Borges, R. P.; Gasche, T.; Godinho, M.

2008-01-01

The present work reports ab-initio density functional theory calculations for the Ruddlesden-Popper phase CaO(CaMnO3)n compounds. In order to study the evolution of the properties with the number of perovskite layers, a detailed analysis of the densities of states calculated for each compound and for several magnetic configurations was performed. The effect of distortions of the crystal structure on the magnetic ground state is also analysed and the exchange constants and transition temperatures are calculated for the three compounds using a mean field model. The calculated magnetic ground state structures and magnetic moments are in good agreement with experimental results and previous calculations.

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

Mesoscopic modeling of structural and thermodynamic properties of fluids confined by rough surfaces.

PubMed

Terrón-Mejía, Ketzasmin A; López-Rendón, Roberto; Gama Goicochea, Armando

2015-10-21

The interfacial and structural properties of fluids confined by surfaces of different geometries are studied at the mesoscopic scale using dissipative particle dynamics simulations in the grand canonical ensemble. The structure of the surfaces is modeled by a simple function, which allows us to simulate readily different types of surfaces through the choice of three parameters only. The fluids we have modeled are confined either by two smooth surfaces or by symmetrically and asymmetrically structured walls. We calculate structural and thermodynamic properties such as the density, temperature and pressure profiles, as well as the interfacial tension profiles for each case and find that a structural order-disorder phase transition occurs as the degree of surface roughness increases. However, the magnitude of the interfacial tension is insensitive to the structuring of the surfaces and depends solely on the magnitude of the solid-fluid interaction. These results are important for modern nanotechnology applications, such as in the enhanced recovery of oil, and in the design of porous materials with specifically tailored properties.

Intrinsic Properties and Structure of AB2 Laves Phase ZrW2

NASA Astrophysics Data System (ADS)

Wu, Junyan; Zhang, Bo; Zhan, Yongzhong

2017-06-01

Using the first-principle calculations along with the quasi-harmonic Debye model, we explore the structural, thermodynamic, mechanical, and electronic properties of ZrW2 intermetallic considering temperature or pressure effect. The computed equilibrium lattice parameter here is highly consistent with previous available results. The obtained formation enthalpy reveals that the ZrW2 is structurally stable in the pressure range of 0 to 100 GPa. The pressure and temperature dependences of V/ V 0 ratio, constant volume specific heat capacity, thermal expansion coefficient, and Debye temperature of ZrW2 have been obtained. The calculated minimum thermal conductivity k min of ZrW2 is fairly small and shows anisotropy, which implies that ZrW2 has promising thermal-insulating application in engineering and may be competent for the thermal barrier materials. Moreover, from the results of elastic properties, we found the ZrW2 is mechanically stable and exhibits elastic anisotropy and the extent of elastic anisotropy increases with pressure. Additionally, ZrW2 shows ductile nature and its mechanical moduli all enhance as pressure increases, which is further confirmed by the findings from the electronic properties.

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.

Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF3

NASA Astrophysics Data System (ADS)

Erum, Nazia; Iqbal, Muhammad Azhar

2017-11-01

The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by using first-principles total energy calculations within the framework of Generalized Gradient Approximation (GGA), combined with Quasi-harmonic Debye model in which the phonon effects are considered. The pressure effects are determined in the range of 0-50 GPa, in which cubic stability of SrLiF3 fluoroperovskite remains valid. The computed lattice parameters agree well with experimental and previous theoretical results. Decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 50 GPa. The effect of increase in pressure on electronic 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 elastic constants and their related mechanical parameters have been discussed in detail. All the calculated optical properties such as the complex dielectric function Ԑ(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 neff, via sum rules shift towards the higher energies under the application of pressure. Moreover, important thermodynamic properties heat capacities (Cp and Cv), volume expansion coefficient (α), and Debye temperature (θD) are predicted successfully in the wide temperature and pressure ranges.

Synthesis, characterization, crystal structure and quantum chemical investigations of three novel coumarin-benzenesulfonohydrazide derivatives

NASA Astrophysics Data System (ADS)

Chethan Prathap, K. N.; Lokanath, N. K.

2018-04-01

Coumarin derivatives are an important class of heterocyclic compounds due to their physical and biological properties. Coumarin derivatives have been identified with many significant electro-optical properties and biological activities. Three novel coumarin derivatives containing benzene sulfonohydrazide group were synthesized by condensation reaction. The synthesized compounds were characterized by various spectroscopic techniques (Mass, 1H/13C NMR and FTIR). Thermal and optical properties were investigated by thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and UV-Vis spectroscopic studies. Finally their structures were confirmed by single crystal X-ray diffraction (XRD) studies. The three compounds exhibit diverse intermolecular interactions, as observed by the crystal packing and Hirshfeld surface analysis. Further, their structures were optimized by density functional theory (DFT) calculations using B3LYP hybrid functionals with 6-311G+(d,p) level basis set. The Mulliken charge, molecular electrostatic potential (MEP), frontier molecular orbitals (HOMO-LUMO) were investigated. The experimentally determined parameters were compared with those calculated theoretically and they complement each other with a very good correlation. The transitions among the molecular orbitals were investigated using time-dependent density functional theory (TD-DFT) and the electronic absorption spectra obtained showed very good agreement with the experimentally measured UV-Vis spectra. Furthermore, non-linear optical (NLO) properties were investigated by calculating polarizabilities and hyperpolarizabilities. All three compounds exhibit significantly high hyperpolarizabilities compared to the reference material urea, which makes them potential candidates for NLO applications.

Vibrational signatures in the THz spectrum of 1,3-DNB: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Ahmed, Towfiq; Azad, Abul K.; Chellappa, Raja; Higginbotham-Duque, Amanda; Dattelbaum, Dana M.; Zhu, Jian-Xin; Moore, David; Graf, Matthias J.

2016-05-01

Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on electronic and vibrational lattice properties of structurally similar 1,3-dinitrobenzene (1,3-DNB) crystals through first-principles electronic structure calculations and THz spectroscopy measurements on polycrystalline samples. Starting from reported x-ray crystal structures, we use density-functional theory (DFT) with periodic boundary conditions to optimize the structures and perform linear response calculations of the vibrational properties at zero phonon momentum. The theoretically identified normal modes agree qualitatively with those obtained experimentally in a frequency range up to 2.5 THz and quantitatively at much higher frequencies. The latter frequencies are set by intra-molecular forces. Our results suggest that van der Waals dispersion forces need to be included to improve the agreement between theory and experiment in the THz region, which is dominated by intermolecular modes and sensitive to details in the DFT calculation. An improved comparison is needed to assess and distinguish between intra- and intermolecular vibrational modes characteristic of energetic materials.

Structural, thermodynamic, and mechanical properties of WCu solid solutions

NASA Astrophysics Data System (ADS)

Liang, C. P.; Wu, C. Y.; Fan, J. L.; Gong, H. R.

2017-11-01

Various properties of Wsbnd Cu solid solutions are systematically investigated through a combined use of first-principles calculation, cluster expansion, special quasirandom structures (SQS), and lattice dynamics. It is shown that SQS are effective to unravel the intrinsic nature of solid solutions, and that BCC and FCC W100-xCux solid solutions are energetically more stable when 0 ≤ x ≤ 70 and 70 < x ≤ 100, respectively. Calculations also reveal that the Debye model should be appropriate to derive thermodynamic properties of Wsbnd Cu, and that the coefficients of thermal expansion of W100-xCux solid solutions are much lower than those of corresponding mechanical mixtures. In addition, the G/B values of W100-xCux solid solutions reach a minimum at x = 50, which is fundamentally due to the softening of phonons as well as strong chemical bonding between W and Cu with a mainly metallic feature.

Optical properties of group-3 metal hexaboride nanoparticles by first-principles calculations

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

Yoshio, Satoshi; Maki, Koichiro; Adachi, Kenji, E-mail: kenji-adachi@ni.smm.co.jp

2016-06-21

LaB{sub 6} nanoparticles are widely used as solar control materials for strong near-infrared absorption and high visible transparency. In order to elucidate the origin of this unique optical property, first-principles calculations have been made for the energy-band structure and dielectric functions of R{sup III}B{sub 6} (R{sup III} = Sc, Y, La, Ac). On account of the precise assessment of the energy eigenvalues of vacant states in conduction band by employing the screened exchange method, as well as to the incorporation of the Drude term, dielectric functions and various physical properties of LaB{sub 6} have been reproduced in excellent agreement withmore » experimental values. Systematic examinations of dielectric functions and electronic structures of the trivalent metal hexaborides have clarified the origin of the visible transparency and the near-infrared plasmon absorption of R{sup III}B{sub 6} nanoparticles.« less

Morphology, Structural and Dielectric Properties of Vacuum Evaporated V2O5 Thin Films

NASA Astrophysics Data System (ADS)

Sengodan, R.; Shekar, B. Chandar; Sathish, S.

Vanadium pentoxide (V2O5) thin films were deposited on well cleaned glass substrate using evaporation technique under the pressure of 10-5 Torr. The thickness of the films was measured by the multiple beam interferometry technique and cross checked by using capacitance method. Metal-Insulator-Metal (MIM) structure was fabricated by using suitable masks to study dielectric properties. The dielectric properties were studied by employing LCR meter in the frequency range 12 Hz to 100 kHz for various temperatures. The temperature co- efficient of permittivity (TCP), temperature co-efficient of capacitance (TCC) and dielectric constant (ɛ) were calculated. The activation energy was calculated and found to be very low. The activation energy was found to be increasing with increase in frequency. The obtained low value of activation energy suggested that the hopping conduction may be due to electrons rather than ions.

Two-dimensional titanium carbonitrides and their hydroxylated derivatives: Structural, electronic properties and stability of MXenes Ti3C2-xNx(OH)2 from DFTB calculations

NASA Astrophysics Data System (ADS)

Enyashin, A. N.; Ivanovskii, A. L.

2013-11-01

The structural, electronic properties and stability of the new MXene compounds—two-dimensional pristine carbonitrides Ti3C2-xNx and their hydroxylated derivatives Ti3C2-xNx(OH)2 are studied by means of DFTB calculations. The genesis of the properties is discussed in the sequence: binary MXenes Ti3C2 (Ti3N2)→hydroxylated forms Ti3C2(OH)2 (Ti3N2(OH)2)→pristine MXene Ti3C2-xNx→hydroxylated Ti3C2-xNx(OH)2. All examined materials are metallic-like. The most favorable type of OH-covering is presented by the occupation of the hollow sites between three neighboring carbon (nitrogen) atoms. Two-dimensional MXene carbonitrides with random distribution of C and N atoms are found to be thermodynamically more favorable.

Cohesive Energies of Some Transition Metal Compounds Using Embedded Clusters

NASA Astrophysics Data System (ADS)

Press, Mehernosh Rustom

The molecular-clusters approach to electronic structure calculation is especially well-suited to the study of properties that depend primarily on the local environment of a system, especially those with no translational symmetry, e.g. systems with defects and structural deformations. The presence of the rest of the crystal environment can be accounted for approximately by embedding the cluster in a self-consistent crystal potential. This thesis makes a contribution in the area of investigating the capability of embedded molecular-clusters to yield reliable bulk structural properties. To this end, an algorithm for calculating the cohesive energies of clusters within the discrete-variational X(,(alpha)) LCAO-MO formulation is set up and verified on simple solids: Li, Na, Cu and LiF. We then use this formulation to study transition metal compounds, for which the interesting physics lies in local lattice defects, foreign impurities and structural deformations. In a self -consistent calculation of the lattice energies and stability of defect clusters in wustite, Fe(,1-x)O, corner-sharing aggregates of the 4:1 defect are identified as the most stable defect configurations due to efficient compensation of the cluster charge. The intercalation properties of layered-transition-metal-dichalcogenides continues to be a fertile experimental working area, backed by comparatively little theoretical study. We find that intercalation of ZrS(,2) with Na perturbs the valence energy level structure sufficiently to induce a more ionic Zr-S bond, a narrowing of the optical gap and filling of the lowest unoccupied host lattice orbitals with the electron donated by Na. Fe - intercalation in ZrS(,2) is accommodated via a strong Fe-S bond, impurity-like band levels in the optical gap of the host and hybridization-driven compression and lowering of the conduction band energy levels. The piezoelectric cuprous halides, CuCl and CuBr, exhibit a host of intriguing properties due to a filled and very active d('10) shell at the Fermi energy. A self-consistent calculation via energy minimization of the internal strain in these compounds shows both Cu-halide bonds to be very rigid with little charge delocalization under strain. Piezoelectric response is calculated in terms of effective charges and quadrupolar moments, e(,T) and (DELTA)Q.

Chemical shifts of diamagnetic azafullerenes: (C 59N) 2 and C 59HN

NASA Astrophysics Data System (ADS)

Bühl, Michael; Curioni, Alessandro; Andreoni, Wanda

1997-08-01

13C and 15N chemical shifts have been calculated for the azafullerenes (C 59N) 2 and C 59HN using the GIAO (gauge including atomic orbitals)-SCF method based on the geometry obtained with the density functional theory BLYP scheme Our results are in good agreement with experimental data, in particular, for the "anomalous" shift of the saturated carbon. Combined with previous calculations of the structural stability and electronic as well as vibrational properties, the present findings confirm the calculated structures for both molecules and establish the [6,6]-closed configuration for the dimer.

Effect of hydrostatic pressure on the structural and electronic properties of Cd{sub 0.75}Cr{sub 0.25}S

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

Rani, Anita; Kaur, Kulwinder; Kumar, Ranjan

In this paper we present the results obtained from first principle calculations of the effect of hydrostatic pressure on the structural and electronic properties of Cd{sub 1-x}Cr{sub x}S diluted magnetic semiconductor in Zinc Blende (B3) phase at x=0.25. High pressure behavior of Cd{sub 1-x}Cr{sub x}S has been investigated between 0 GPa to 100 GPa The calculations have been performed using Density functional theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation as exchange-correlation (XC) potential. Calculated electronic band structures of Cd{sub 1-x}Cr{sub x}S are discussed in terms of contribution ofmore » Cr 3d{sup 5} 4s{sup 1}, Cd 4d{sup 10} 5s{sup 2}, S 3s{sup 2} 3p{sup 4} orbital’s. Study of band structures shows half-metallic ferromagnetic nature of Cd{sub 0.75}Cr{sub 0.25}S with 100% spin polarization. Under application of external pressure, the valence band and conduction band are shifted upward which leads to modification of electronic structure.« less

FT-IR, FT-Raman, UV-visible, and NMR spectroscopy and vibrational properties of the labdane-type diterpene 13-epi-sclareol.

PubMed

Chain, Fernando E; Leyton, Patricio; Paipa, Carolina; Fortuna, Mario; Brandán, Silvia A

2015-03-05

In this work, FT-IR, FT-Raman, UV-Visible and NMR spectroscopies and density functional theory (DFT) calculations were employed to study the structural and vibrational properties of the labdane-type diterpene 13-epi-sclareol using the hybrid B3LYP method together with the 6-31G(∗) basis set. Three stable structures with minimum energy found on the potential energy curves (PES) were optimized, and the corresponding molecular electrostatic potentials, atomic charges, bond orders, stabilization energies and topological properties were computed at the same approximation level. The complete assignment of the bands observed in the vibrational spectrum of 13-epi-sclareol was performed taking into account the internal symmetry coordinates for the three structures using the scaled quantum mechanical force field (SQMFF) methodology at the same level of theory. In addition, the force constants were calculated and compared with those reported in the literature for similar compounds. The predicted vibrational spectrum and the calculated (1)H NMR and (13)C NMR chemical shifts are in good agreement with the corresponding experimental results. The theoretical UV-Vis spectra for the most stable structure of 13-epi-sclareol demonstrate a better correlation with the corresponding experimental spectrum. The study of the three conformers by means of the theory of atoms in molecules (AIM) revealed different H bond interactions and a strong dependence of the interactions on the distance between the involved atoms. Furthermore, the natural bond orbital (NBO) calculations showed the characteristics of the electronic delocalization for the two six-membered rings with chair conformations. Copyright © 2014 Elsevier B.V. All rights reserved.

New insights into the electronic and optical properties of the Bi4M3O12 (M = Si or Ge) scintillators

NASA Astrophysics Data System (ADS)

Sousa, O. M.; Lima, A. F.; Lalic, M. V.

2017-11-01

Electronic and optical properties of the Bi4Ge3O12 (BGO) and Bi4Si3O12 (BSO) compounds with eulytine structure have been revisited in terms of the first-principles calculations on density functional theory (DFT) level. Exchange and correlation (XC) effects have been described by Tran-Blaha modified Becke-Johnson (TB-mBJ) potential in its semiconductor variance form. The calculated band gaps agree very well with experimental data obtained from direct reflectivity measurements and disagree with data obtained on the base of ellipsometry technique. The calculated reflectivity spectra also agree very well with low-temperature experimental data. These facts prove that present approach is more successful than previous DFT approaches which failed to describe correctly either one or both of these properties. On the basis of this observation, it was concluded that: (1) DFT calculations with TB-mBJ XC potential correctly describe the BGO and BSO electronic structures, whose principal features are demonstrated; (2) the BGO and BSO band gaps should be around 5.0 and 5.4 eV respectively and their experimental optical absorption edges should be masked by exciton effects, in agreement with the conclusions from reflectivity measurements.

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid MgxBi1-x Alloys

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; You, Yu-Wei; Kong, Xiang-Shan; Liu, C. S.

2013-03-01

The microscopic structure and dynamics of liquid MgxBi1-x(x = 0.5, 0.6, 0.7) alloys together with pure liquid Mg and Bi metals were investigated by means of ab initio molecular dynamics simulations. We present results of structure properties including pair correlation function, structural factor, bond-angle distribution function and bond order parameter, and their composition dependence. The dynamical and electronic properties have also been studied. The structure factor and pair correlation function are in agreement with the available experimental data. The calculated bond-angle distribution function and bond order parameter suggest that the stoichiometric composition Mg3Bi2 exhibits a different local structure order compared with other concentrations, which help us understand the appearance of the minimum electronic conductivity at this composition observed in previous experiments.

Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory

NASA Astrophysics Data System (ADS)

Landerville, Aaron C.; Oleynik, Ivan I.

2017-01-01

Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations.

PubMed

Lamiel-Garcia, Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan T; Illas, Francesc

2017-04-11

All electron relativistic density functional theory (DFT) based calculations using numerical atom-centered orbitals have been carried out to explore the relative stability, atomic, and electronic structure of a series of stoichiometric TiO 2 anatase nanoparticles explicitly containing up to 1365 atoms as a function of size and morphology. The nanoparticles under scrutiny exhibit octahedral or truncated octahedral structures and span the 1-6 nm diameter size range. Initial structures were obtained using the Wulff construction, thus exhibiting the most stable (101) and (001) anatase surfaces. Final structures were obtained from geometry optimization with full relaxation of all structural parameters using both generalized gradient approximation (GGA) and hybrid density functionals. Results show that, for nanoparticles of a similar size, octahedral and truncated octahedral morphologies have comparable energetic stabilities. The electronic structure properties exhibit a clear trend converging to the bulk values as the size of the nanoparticles increases but with a marked influence of the density functional employed. Our results suggest that electronic structure properties, and hence reactivity, for the largest anatase nanoparticles considered in this study will be similar to those exhibited by even larger mesoscale particles or by bulk systems. Finally, we present compelling evidence that anatase nanoparticles become effectively bulklike when reaching a size of ∼20 nm diameter.

Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2009-12-01

By using ab initio density functional theory, the structural and electronic properties of (n,n)@(11,11) double-walled silicon carbide nanotubes (SiCNTs) are investigated. Our calculations reveal the existence of an energetically favorable double-walled nanotube whose interwall distance is about 4.3 Å. Interwall spacing and curvature difference are found to be essential for the electronic states around the Fermi level.

A distinct correlation between the vibrational and thermal transport properties of group VA monolayer crystals.

PubMed

Kocabaş, Tuğbey; Çakır, Deniz; Gülseren, Oğuz; Ay, Feridun; Kosku Perkgöz, Nihan; Sevik, Cem

2018-04-26

The investigation of thermal transport properties of novel two-dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this respect, the lattice thermal transport properties of the monolayer structures of group VA elements (P, As, Sb, Bi, PAs, PSb, PBi, AsSb, AsBi, SbBi, P3As1, P3Sb1, P1As3, and As3Sb1) with a black phosphorus like puckered structure were systematically investigated by first-principles calculations and an iterative solution of the phonon Boltzmann transport equation. Phosphorene was found to have the highest lattice thermal conductivity, κ, due to its low average atomic mass and strong interatomic bonding character. As a matter of course, anisotropic κ was obtained for all the considered materials, owing to anisotropy in frequency values and phonon group velocities calculated for these structures. However, the determined linear correlation between the anisotropy in the κ values of P, As, and Sb is significant. The results corresponding to the studied compound structures clearly point out that thermal (electronic) conductivity of pristine monolayers might be suppressed (improved) by alloying them with the same group elements. For instance, the room temperature κ of PBi along the armchair direction was predicted to be as low as 1.5 W m-1 K-1, whereas that of P was predicted to be 21 W m-1 K-1. In spite of the apparent differences in structural and vibrational properties, we peculiarly revealed an intriguing correlation between the κ values of all the considered materials as κ = c1 + c2/m2, in particular along the zigzag direction. Furthermore, our calculations on compound structures clearly showed that the thermoelectric potential of these materials can be improved by suppressing their thermal properties. The presence of ultra-low κ values and high electrical conductivity (especially along the armchair direction) makes this class of monolayers promising candidates for thermoelectric applications.

Predicted phototoxicities of carbon nano-material by quantum mechanical calculations.

EPA Science Inventory

The basis of this research is obtaining the best quantum mechanical structure of carbon nanomaterials and is fundamental in determining their other properties. Therefore, their predictive phototoxicity is directly related to the materials’ structure. The results of this project w...

CALCULATING PHYSICAL PROPERTIES OF ORGANIC COMPOUNDS FOR ENVIRONMENTAL MODELING FROM MOLECULAR STRUCTURE

EPA Science Inventory

Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values-- that is value of the physical and chemical constants that govern reactivity. Although empirical structure activity relationships have been developed t...

Quantification of uncertainty in first-principles predicted mechanical properties of solids: Application to solid ion conductors

NASA Astrophysics Data System (ADS)

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

2016-08-01

Computationally-guided material discovery is being increasingly employed using a descriptor-based screening through the calculation of a few properties of interest. A precise understanding of the uncertainty associated with first-principles density functional theory calculated property values is important for the success of descriptor-based screening. The Bayesian error estimation approach has been built in to several recently developed exchange-correlation functionals, which allows an estimate of the uncertainty associated with properties related to the ground state energy, for example, adsorption energies. Here, we propose a robust and computationally efficient method for quantifying uncertainty in mechanical properties, which depend on the derivatives of the energy. The procedure involves calculating energies around the equilibrium cell volume with different strains and fitting the obtained energies to the corresponding energy-strain relationship. At each strain, we use instead of a single energy, an ensemble of energies, giving us an ensemble of fits and thereby, an ensemble of mechanical properties associated with each fit, whose spread can be used to quantify its uncertainty. The generation of ensemble of energies is only a post-processing step involving a perturbation of parameters of the exchange-correlation functional and solving for the energy non-self-consistently. The proposed method is computationally efficient and provides a more robust uncertainty estimate compared to the approach of self-consistent calculations employing several different exchange-correlation functionals. We demonstrate the method by calculating the uncertainty bounds for several materials belonging to different classes and having different structures using the developed method. We show that the calculated uncertainty bounds the property values obtained using three different GGA functionals: PBE, PBEsol, and RPBE. Finally, we apply the approach to calculate the uncertainty associated with the DFT-calculated elastic properties of solid state Li-ion and Na-ion conductors.

Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon

DOE PAGES

Li, Zhen -Zhen; Wang, Jian -Tao; Xu, Li -Fang; ...

2016-11-02

The design and synthesis of three-dimensional denser carbons are one of the hot issues in condensed matter physics because of their fascinating properties. Here we identify by ab initio calculations several tetragonal and monoclinic polymorphs of carbon that adopt the t32, t32*, m32, and m32* structures in P4¯2 1c, P4 32 12, P2 1/c, and C2 symmetry, respectively. These carbon polymorphs have large 32-atom unit cells in all-sp 3 bonding networks comprising five- and six-membered rings that are dynamically stable, as verified by a phonon mode analysis. Electronic band structure calculations show that they are insulators with band gaps inmore » the range of 5.19–5.41 eV, close to the calculated band gap of 5.34 eV for diamond. Remarkably, these carbon phases possess an extremely high atom number density exceeding that of diamond. Lastly, the present results establish different types of carbon phases and offer insights into their outstanding structural and electronic properties.« less

First-principle calculation of core level binding energies of Li{sub x}PO{sub y}N{sub z} solid electrolyte

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

Guille, Émilie; Vallverdu, Germain, E-mail: germain.vallverdu@univ-pau.fr; Baraille, Isabelle

2014-12-28

We present first-principle calculations of core-level binding energies for the study of insulating, bulk phase, compounds, based on the Slater-Janak transition state model. Those calculations were performed in order to find a reliable model of the amorphous Li{sub x}PO{sub y}N{sub z} solid electrolyte which is able to reproduce its electronic properties gathered from X-ray photoemission spectroscopy (XPS) experiments. As a starting point, Li{sub 2}PO{sub 2}N models were investigated. These models, proposed by Du et al. on the basis of thermodynamics and vibrational properties, were the first structural models of Li{sub x}PO{sub y}N{sub z}. Thanks to chemical and structural modifications appliedmore » to Li{sub 2}PO{sub 2}N structures, which allow to demonstrate the relevance of our computational approach, we raise an issue concerning the possibility of encountering a non-bridging kind of nitrogen atoms (=N{sup −}) in Li{sub x}PO{sub y}N{sub z} compounds.« less

Hyperfine interactions in titanates: Study of orbital ordering and local magnetic properties

NASA Astrophysics Data System (ADS)

Agzamova, P. A.; Leskova, Yu. V.; Nikiforov, A. E.

2013-05-01

Hyperfine magnetic fields induced on the nuclei of nonmagnetic ions 139La and 89Y in LaTiO3 and YTiO3, respectively, have been microscopically calculated. The dependence of the hyperfine fields on the orbital and magnetic structures of the compounds under study has been analyzed. The comparative analysis of the calculated and known experimental data confirms the existence of the static orbital structure in lanthanum and yttrium titanates.

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra.

PubMed

Giacomazzi, Luigi; Umari, P; Pasquarello, Alfredo

2005-08-12

We analyze the principal vibrational spectra of vitreous GeO(2) and derive therefrom structural properties referring to length scales beyond the basic tetrahedral unit. We generate a model structure that yields a neutron structure factor in accord with experiment. The inelastic-neutron, the infrared, and the Raman spectra, calculated within a density-functional approach, also agree with respective experimental spectra. The accord for the Raman spectrum supports a Ge-O-Ge angle distribution centered at 135 degrees. The Raman feature X(2) is found to result from vibrations in three-membered rings, and therefore constitutes a distinctive characteristic of the medium-range structure.

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

Sharma, Sanjeev, E-mail: sanjeevsharma145@gmail.com; Kumar, Rajendra, E-mail: khundrakpam-ss@yahoo.com; Singh, Kh. S., E-mail: khundrakpam-ss@yahoo.com

A simple design of broadband one dimensional dielectric/semiconductor multilayer structure having refractive index profile of exponentially graded material has been proposed. The theoretical analysis shows that the proposed structure works as a perfect mirror within a certain wavelength range (1550 nm). In order to calculate the reflection properties a transfer matrix method (TMM) has been used. This property shows that binary graded photonic crystal structures have widened omnidirectional reflector (ODR) bandgap. Hence a exponentially graded photonic crystal structure can be used as a broadband optical reflector and the range of reflection can be tuned to any wavelength region by varying themore » refractive index profile of exponentially graded photonic crystal structure.« less

Comparison of Traditional Design Nonlinear Programming Optimization and Stochastic Methods for Structural Design

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Pai, Shantaram S.; Coroneos, Rula M.

2010-01-01

Structural design generated by traditional method, optimization method and the stochastic design concept are compared. In the traditional method, the constraints are manipulated to obtain the design and weight is back calculated. In design optimization, the weight of a structure becomes the merit function with constraints imposed on failure modes and an optimization algorithm is used to generate the solution. Stochastic design concept accounts for uncertainties in loads, material properties, and other parameters and solution is obtained by solving a design optimization problem for a specified reliability. Acceptable solutions were produced by all the three methods. The variation in the weight calculated by the methods was modest. Some variation was noticed in designs calculated by the methods. The variation may be attributed to structural indeterminacy. It is prudent to develop design by all three methods prior to its fabrication. The traditional design method can be improved when the simplified sensitivities of the behavior constraint is used. Such sensitivity can reduce design calculations and may have a potential to unify the traditional and optimization methods. Weight versus reliabilitytraced out an inverted-S-shaped graph. The center of the graph corresponded to mean valued design. A heavy design with weight approaching infinity could be produced for a near-zero rate of failure. Weight can be reduced to a small value for a most failure-prone design. Probabilistic modeling of load and material properties remained a challenge.

Tools for Designing and Analyzing Structures

NASA Technical Reports Server (NTRS)

Luz, Paul L.

2005-01-01

Structural Design and Analysis Toolset is a collection of approximately 26 Microsoft Excel spreadsheet programs, each of which performs calculations within a different subdiscipline of structural design and analysis. These programs present input and output data in user-friendly, menu-driven formats. Although these programs cannot solve complex cases like those treated by larger finite element codes, these programs do yield quick solutions to numerous common problems more rapidly than the finite element codes, thereby making it possible to quickly perform multiple preliminary analyses - e.g., to establish approximate limits prior to detailed analyses by the larger finite element codes. These programs perform different types of calculations, as follows: 1. determination of geometric properties for a variety of standard structural components; 2. analysis of static, vibrational, and thermal- gradient loads and deflections in certain structures (mostly beams and, in the case of thermal-gradients, mirrors); 3. kinetic energies of fans; 4. detailed analysis of stress and buckling in beams, plates, columns, and a variety of shell structures; and 5. temperature dependent properties of materials, including figures of merit that characterize strength, stiffness, and deformation response to thermal gradients

Electronic Structure and Thermoelectric Properties of Transition Metal Monosilicides

NASA Astrophysics Data System (ADS)

Pshenay-Severin, D. A.; Ivanov, Yu. V.; Burkov, A. T.; Novikov, S. V.; Zaitsev, V. K.; Reith, H.

2018-06-01

We present theoretical and experimental results on electronic structure and thermoelectric properties of cobalt monosilicide (CoSi) and of Co1- x M x Si diluted alloys (M = Fe and Ni) at temperatures from 2 K to 800 K. CoSi crystallizes into a non-centrosymmetric cubic B20 structure, which suggests the possibility of a topologically non-trivial electronic structure. We show that the electronic structure of CoSi exhibits linear band crossings in close vicinity to Fermi energy, confirming the possibility of non-trivial topology. The proximity of the linear-dispersion bands to Fermi energy implies their important contribution to the electronic transport. Calculation of thermopower of CoSi, using ab initio band structure and the constant relaxation time approximation, is carried out. It reveals that many body corrections to the electronic spectrum are important in order to obtain qualitative agreement of theoretical and experimental temperature dependences of thermopower. Phonon dispersion and lattice thermal conductivity are calculated. The phonons give a major contribution to the thermal conductivity of the compound below room temperature.

Experimental and theoretical XANES of CdSxSe1-x nanostructures

NASA Astrophysics Data System (ADS)

Yiu, Y. M.; Murphy, M. W.; Liu, L.; Hu, Y.; Sham, T. K.

2014-03-01

The morphology and electronic properties of the CdSxSe1-x nanostructures with varying alloy compositions have been acquired experimentally by X-ray Absorption Near-Edge Structures (XANES) at the Cd, Se and S K-edge and L3,2-edges. The theoretical XANES spectra have been calculated using the density functional approach. It is found that the optical band-gap emission of these CdSxSe1-x nano-ribbons can be tuned to the range between that of pure CdS (2.43 eV) and CdSe (1.74 eV) by changing the S and Se ratio. This gradual shift in (optical and structural) properties from CdS character to CdSe character is also seen in the electronic structures. The densities of states and band structures show that with the addition of Se replacing S in CdS, the band gap shrinks. The K and L3,2 edges of Cd, Se, and S of the XANES structures of both the CdS and CdSe in B4 (wurtzite) and B3 (cubic zinc-blende) structures have been calculated and compared.

Understanding the interfacial chain dynamics of fiber-reinforced polymer composite

NASA Astrophysics Data System (ADS)

Goswami, Monojoy; Carrillo, Jan-Michael; Naskar, Amit; Sumpter, Bobby

The polymer-fiber interface plays a major role in determining the structural and dynamical properties of fiber reinforced composite materials. We utilized LAMMPS MD package to understand the interfacial properties at the nanoscale. Coarse-grained flexible polymer chains are introduced to compare the various structures and dynamics of the polymer chains. Our preliminary simulation study shows that the rigidity of the polymer chain affects the interfacial morphology and dynamics of the chain on a flat surface. In this work, we identified the `immobile inter-phase' morphology and relate it to rheological properties. We calculated the viscoelastic properties, e.g., shear modulus and storage modulus, which are compared with experiments. MD simulations are used to show the variation of viscoelastic properties with polymer volume fraction. The nanoscale segmental and chain relaxation are calculated from the MD simulations and compared to the experimental data. These observations will be able to identify the fundamental physics behind the effect of the polymer-fiber interactions and orientation of the fiber to the overall rheological properties of the fiber reinforced polymer matrix. Funding for the project was provided by ORNLs Laboratory Directed Research and Development (LDRD) program.

FT-IR, UV-vis, 1H and 13C NMR spectra and the equilibrium structure of organic dye molecule disperse red 1 acrylate: a combined experimental and theoretical analysis.

PubMed

Cinar, Mehmet; Coruh, Ali; Karabacak, Mehmet

2011-12-01

This study reports the characterization of disperse red 1 acrylate compound by spectral techniques and quantum chemical calculations. The spectroscopic properties were analyzed by FT-IR, UV-vis, (1)H NMR and (13)C NMR techniques. FT-IR spectrum in solid state was recorded in the region 4000-400 cm(-1). The UV-vis absorption spectrum of the compound that dissolved in methanol was recorded in the range of 200-800 nm. The (1)H and (13)C NMR spectra were recorded in CDCl(3) solution. The structural and spectroscopic data of the molecule in the ground state were calculated using density functional theory (DFT) employing B3LYP exchange correlation and the 6-311++G(d,p) basis set. The vibrational wavenumbers were calculated and scaled values were compared with experimental FT-IR spectrum. A satisfactory consistency between the experimental and theoretical spectra was obtained and it shows that the hybrid DFT method is very useful in predicting accurate vibrational structure, especially for high-frequency region. The complete assignments were performed on the basis of the experimental results and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. A study on the electronic properties were performed by timedependent DFT (TD-DFT) and CIS(D) approach. To investigate non linear optical properties, the electric dipole moment μ, polarizability α, anisotropy of polarizability Δα and molecular first hyperpolarizability β were computed. The linear polarizabilities and first hyperpolarizabilities of the studied molecule indicate that the compound can be a good candidate of nonlinear optical materials. Copyright © 2011 Elsevier B.V. All rights reserved.

Characterization of prepared In2O3 thin films: The FT-IR, FT-Raman, UV-Visible investigation and optical analysis.

PubMed

Panneerdoss, I Joseph; Jeyakumar, S Johnson; Ramalingam, S; Jothibas, M

2015-08-05

In this original work, the Indium oxide (In2O3) thin film is deposited cleanly on microscope glass substrate at different temperatures by spray pyrolysis technique. The physical properties of the films are characterized by XRD, SEM, AFM and AFM measurements. The spectroscopic investigation has been carried out on the results of FT-IR, FT-Raman and UV-Visible. XRD analysis exposed that the structural transformation of films from stoichiometric to non-stoichiometric orientation of the plane vice versa and also found that, the film is polycrystalline in nature having cubic crystal structure with a preferred grain orientation along (222) plane. SEM and AFM studies revealed that, the film with 0.1M at 500°C has spherical grains with uniform dimension. The complete vibrational analysis has been carried out and the optimized parameters are calculated using HF and DFT (CAM-B3LYP, B3LYP and B3PW91) methods with 3-21G(d,p) basis set. Furthermore, NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) technique. The molecular electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, molecular electrostatic potential energy (MEP) analysis and Polarizability first order hyperpolarizability calculations are performed by time dependent DFT (TD-DFT) approach. The energy excitation on electronic structure is investigated and the assignment of the absorption bands in the electronic spectra of steady compound is discussed. The calculated HOMO and LUMO energies showed the enhancement of energy gap by the addition of substitutions with the base molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) at different temperatures are calculated and interpreted in gas phase. Crown Copyright © 2015. Published by Elsevier B.V. All rights reserved.

Comparative study of metallic silicide-germanide orthorhombic MnP systems.

PubMed

Connétable, Damien; Thomas, Olivier

2013-09-04

We present a comparative study of the structural, energetic, electronic and elastic properties of MX type MnP systems (where X=Si or Ge, and M=Pt, Pd or Ni) using first-principles calculations. The optimized ground state properties of these systems are in excellent agreement with the experimental values. A detailed comparative study of the elastic properties of polycrystalline structures is also presented. We analyze the relationship between the composition and the properties of the systems. Finally, we present the properties of NiSi1-xGex alloys. We show that these properties depend linearly on the Ge content of the alloy. This work has important consequences for semiconductor devices in which silicides, germanides and alloys thereof are used as contact materials.

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.

First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom

NASA Astrophysics Data System (ADS)

Abdullahi, Yusuf Zuntu; Yoon, Tiem Leong; Halim, Mohd Mahadi; Hashim, Md. Roslan; Lim, Thong Leng

2018-01-01

Density-functional theory (DFT) calculations with spin-polarized generalized gradient approximation and Hubbard U correction are carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine with embedded Fe atom under bi-axial tensile strain and applied perpendicular electric field. It was found that the binding energy of heptazine with embedded Fe atom system decreases as larger tensile strain is applied, while it increases as larger electric field strength is applied. Our calculations also predict a band gap at a peak value of 5% tensile strain but at expense of the structural stability of the system. The band gap open up at 5% tensile strain is due to distortion in the structure caused by the repulsive effect in the cavity between the lone pairs of the edge nitrogen atoms and dxy /dx2 -y2 orbital of Fe atom, forcing the unoccupied pz- orbital is forced to shift toward higher energy. The electronic and magnetic properties of the heptazine with embedded Fe system under perpendicular electric field up to a peak value of 8 V/nm is also well preserved despite an obvious buckled structure. Such properties are desirable for diluted magnetic semiconductors, spintronics, and sensing devices.

Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations.

PubMed

Mandú, Larissa O; Batagin-Neto, Augusto

2018-06-09

Conjugated organic polymers represent an important class of materials for varied technological applications including in active layers of chemical sensors. In this context, polyaniline (PANI) derivatives are promising candidates, mainly due to their high chemical stability, good processability, versatility of synthesis, polymerization, and doping, as well as relative low cost. In this study, electronic structure calculations were carried out for varied N-substituted PANI derivatives in order to investigate the potential sensory properties of these materials. The opto-electronic properties of nine distinct compounds were evaluated and discussed in terms of the employed substituents. Preliminary reactivity studies were performed in order to identify adsorption centers on the oligomer structures via condensed-to-atoms Fukui indexes (CAFI). Finally, adsorption studies were carried out for selected derivatives considering five distinct gaseous analytes. The influence of the analytes on the oligomer properties were investigated via the evaluation of average binding energies and changes on the structural features, optical absorption spectra, frontier orbitals distribution, and total density of states in relation to the isolated oligomers. The obtained results indicate the derivatives PANI-NO 2 and PANI-C 6 H 5 as promising materials for the development of improved chemical sensors.

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

Mevada, A. D., E-mail: adwait.mevada@gmail.com; Mehsana Urban Institute of Sciences, Ganpat University, Mehsana-Gozaria Highway, Kherva 384 001, Gujarat; Pandya, N. Y., E-mail: nirav-physics85@yahoo.com

Mg{sub 70}Zn{sub 30} is simplest of metallic glasses having good mechanical properties, biocompatibility with human body and is biodegradable, so it is widely studied material in its class. We present in this paper first principle calculations showing the change in the structure of the system with temperature. The computations are performed using PWSCF tool of Quantum ESPRESSO package, which uses density functional theory for calculations of electronic ground state properties and dynamical structures. With increasing temperature the number of peaks in RDFs reduce in number leaving only a single peak,the system thus makes a transition from non-crystalline solid to liquidmore » state within the range of 300–1000K. First coordination number was found to decrease with rising temperature.« less

Electronic properties of excess Cr at Fe site in FeCr{sub 0.02}Se alloy

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

Kumar, Sandeep, E-mail: sandeepk.iitb@gmail.com; Singh, Prabhakar P.

2015-06-24

We have studied the effect of substitution of transition-metal chromium (Cr) in excess on Fe sub-lattice in the electronic structure of iron-selenide alloys, FeCr{sub 0.02}Se. In our calculations, we used Korringa-Kohn-Rostoker coherent potential approximation method in the atomic sphere approximation (KKR-ASA-CPA). We obtained different band structure of this alloy with respect to the parent FeSe and this may be reason of changing their superconducting properties. We did unpolarized calculations for FeCr{sub 0.02}Se alloy in terms of density of states (DOS) and Fermi surfaces. The local density approximation (LDA) is used in terms of exchange correlation potential.

Electronic properties of graphene nanoribbons: A density functional investigation

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

Kumar, Sandeep, E-mail: skumar198712@gmail.com; Sharma, Hitesh, E-mail: dr.hitesh.phys@gmail.com

2015-05-15

Density functional theory calculations have been performed on graphene nano ribbons (GNRs) to investigate the electronic properties as a function of chirality, size and hydrogenation on the edges. The calculations were performed on GNRs with armchair and zigzag configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The structural stability of AGNR and ZGNR increases with the size of nanoribbon where as hydrogenation of GNR tends to lowers their structural stability. All GNRs considered have shown semiconducting behavior with HOMO-LUMO gap decreasing with the increase in the GNR size. The hydrogenation of GNR decreases its HOMO-LUMO gapmore » significantly. The results are in agreement with the available experimental and theoretical results.« less

Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

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

Monteseguro, V.; Rodríguez-Hernández, P.; Muñoz, A., E-mail: amunoz@ull.es

The structural, elastic, and vibrational properties of yttrium aluminum garnet Y{sub 3}Al{sub 5}O{sub 12} are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet ismore » mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y{sub 3}Al{sub 5}O{sub 12} and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa.« less

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.

First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn₂GaC

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

Thore, A., E-mail: andth@ifm.liu.se; Dahlqvist, M., E-mail: madah@ifm.liu.se, E-mail: bjoal@ifm.liu.se, E-mail: johro@ifm.liu.se; Alling, B., E-mail: madah@ifm.liu.se, E-mail: bjoal@ifm.liu.se, E-mail: johro@ifm.liu.se

2014-09-14

In this paper, we report the by first-principles predicted properties of the recently discovered magnetic MAX phase Mn₂GaC. The electronic band structure and vibrational dispersion relation, as well as the electronic and vibrational density of states, have been calculated. The band structure close to the Fermi level indicates anisotropy with respect to electrical conductivity, while the distribution of the electronic and vibrational states for both Mn and Ga depend on the chosen relative orientation of the Mn spins across the Ga sheets in the Mn–Ga–Mn trilayers. In addition, the elastic properties have been calculated, and from the five elastic constants,more » the Voigt bulk modulus is determined to be 157 GPa, the Voigt shear modulus 93 GPa, and the Young's modulus 233 GPa. Furthermore, Mn₂GaC is found relatively elastically isotropic, with a compression anisotropy factor of 0.97, and shear anisotropy factors of 0.9 and 1, respectively. The Poisson's ratio is 0.25. Evaluated elastic properties are compared to theoretical and experimental results for M₂AC phases where M = Ti, V, Cr, Zr, Nb, Ta, and A = Al, S, Ge, In, Sn.« less

Periodic metallo-dielectric structure in diamond.

PubMed

Shimizu, M; Shimotsuma, Y; Sakakura, M; Yuasa, T; Homma, H; Minowa, Y; Tanaka, K; Miura, K; Hirao, K

2009-01-05

Intense ultrashort light pulses induce three dimensional localized phase transformation of diamond. Photoinduced amorphous structures have electrical conducting properties of a maximum of 64 S/m based on a localized transition from sp(3) to sp(2) in diamond. The laser parameters of fluence and scanning speed affect the resultant electrical conductivities due to recrystallization and multi-filamentation phenomena. We demonstrate that the laser-processed diamond with the periodic cylinder arrays have the characteristic transmission properties in terahertz region, which are good agreement with theoretical calculations. The fabricated periodic structures act as metallo-dielectric photonic crystal.

Structural and magnetic evolution of bimetallic MnAu clusters driven by asymmetric atomic migration.

PubMed

Wei, Xiaohui; Zhou, Rulong; Lefebvre, Williams; He, Kai; Le Roy, Damien; Skomski, Ralph; Li, Xingzhong; Shield, Jeffrey E; Kramer, Matthew J; Chen, Shuang; Zeng, Xiao Cheng; Sellmyer, David J

2014-03-12

The nanoscale structural, compositional, and magnetic properties are examined for annealed MnAu nanoclusters. The MnAu clusters order into the L1(0) structure, and monotonic size-dependences develop for the composition and lattice parameters, which are well reproduced by our density functional theory calculations. Simultaneously, Mn diffusion forms 5 Å nanoshells on larger clusters inducing significant magnetization in an otherwise antiferromagnetic system. The differing atomic mobilities yield new cluster nanostructures that can be employed generally to create novel physical properties.

Synthesis, crystal structure and redox properties of dihydropyrazole-bridged ferrocene-based derivatives

NASA Astrophysics Data System (ADS)

Li, Heng-Dong; Ma, Zai-He; Yang, Kun; Xie, Li-Li; Yuan, Yao-Feng

2012-09-01

Dihydropyrazole-bridged ferrocene-based derivatives were prepared by corresponding chalcones with hydrazine hydrate, then acylation with 3-(ethoxycarbonyl)propionyl chloride directly in high yields and purity. All of these compounds were characterized by MS, IR, 1H NMR, 13C NMR and elemental analysis. The relationship between the structure and redox properties was investigated based on the results of single crystal X-ray structure determinations and cyclic voltammetry. The mechanism of the electron transfer for representative compound 4b was verified by density functional theory (DFT) calculations.

Magnetoelectric properties of Pb free Bi2FeTiO6: A theoretical investigation

NASA Astrophysics Data System (ADS)

Patra, Lokanath; Ravindran, P.

2018-05-01

The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural optimization using total energy calculations for different potential structures show a minimum energy for a non-centrosymmetric rhombohedral structure with R3c space group. Bi2FeTiO6 is found to be an antiferromagnetic insulator with C-type magnetic ordering with bandgap value of 0.3 eV. The calculated magnetic moment of 3.52 μB at Fe site shows the high spin arrangement of 3d electrons which is also confirmed by our orbital projected density of states analysis. We have analyzed the characteristics of bonding present between the constituents of Bi2FeTiO6 with the help of calculated partial density of states and Born effective charges. The ground state of the nearest centrosymmetric structure is found to be a G-type antiferromagnet with half metallicity showing that by the application of external electric field we can not only get a polarized state but also change the magnetic ordering and electronic structure in the present compound indicating strong magnetoelectric coupling. The cation sites the coexistence of Bi 6s lone pair (bring disproportionate charge distribution) and Ti4+ d0 ions which brings covalency produces off-center displacement and favors a non-centrosymmetric ground state and thus ferroelectricity. Our Berry phase calculation gives a polarization of 48 µCcm-2 for Bi2FeTiO6.

The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy

NASA Astrophysics Data System (ADS)

Song, Ting; Sun, Xiao-Wei; Tian, Jun-Hong; Wei, Xiao-Ping; Wan, Gui-Xin; Ma, Qin

2017-04-01

In the frame of density functional theory, first-principles calculations based on generalized gradient approximation and quasi-harmonic Debye approximation model in which the phononic effects are taken into account have been carried out to investigate the structural, electronic, magnetic, and thermodynamic properties of full-Heusler alloy Mn2RuGe in CuHg2Ti-type structure in the pressure range of 0-50 GPa. Present calculations predict that Mn2RuGe is a ferrimagnet with an optimized lattice parameter of 5.854 Å. The calculated total magnetic moment of 2.01 μB per formula unit is very close to integer value and agree well with the Slater-Pauling rule, where the partial spin moments of Mn (A) and Mn (B) which mainly contribute to the total magnetic moment are 2.66 μB and -0.90 μB, respectively. In the study of the energy band structures and density of states, Mn2RuGe exhibits half-metallicity with an indirect gap of 0.235 eV in the spin-down channels, and the shifting of bands towards higher energies in spin-down channel under high pressure. Meanwhile, the high-pressure thermodynamic properties of Mn2RuGe, such as the pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, Debye temperature, and Grüneisen parameter are evaluated systematically in the temperature range of 0-900 K. This set of data is considered as the useful information to understand the high-pressure and high-temperature properties for the Mn2RuZ-type Heusler alloy family.

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr1-x Mn x )2O4.

PubMed

Das, Debashish; Ghosh, Subhradip

2017-02-08

Cation disorder over different crystallographic sites in spinel oxides is known to affect their properties. Recent experiments on Mn doped multiferroic [Formula: see text] indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural parameters and saturation magnetisations in different concentration regimes of Mn atoms substituting the Cr. A composition dependent magnetic compensation behaviour points to the role conversions of the magnetic constituents. In this work, we have investigated the thermodynamics of cation disorder in [Formula: see text] system and its consequences on the structural, electronic and magnetic properties, using results from first-principles electronic structure calculations. We have computed the variations in the cation-disorder as a function of Mn concentration and the temperature and found that at the annealing temperature of the experiment many of the systems exhibit cation disorder. Our results support the interpretations of the experimental results regarding the qualitative variations in the sub-lattice occupancies and the associated magnetisation behaviour, with composition. We have analysed the variations in structural, magnetic and electronic properties of this system with variations in the compositions and the degree of cation disorder from the variations in their electronic structures and by using the ideas from crystal field theory. Our study provides a complete microscopic picture of the effects that are responsible for composition dependent behavioural differences of the properties of this system. This work lays down a general framework, based upon results from first-principles calculations, to understand and analyse the substitutional magnetic spinel oxides [Formula: see text] in presence of cation disorder.

Atomic and electronic structure of Mo6S9-xIx nanowires

NASA Astrophysics Data System (ADS)

Meden, A.; Kodre, A.; Padeznik Gomilsek, J.; Arcon, I.; Vilfan, I.; Vrbanic, D.; Mrzel, A.; Mihailovic, D.

2005-09-01

Moybdenum-based subnanometre diameter nanowires are easy to synthesize and disperse, and they exhibit a variety of functional properties in which they are superior to other one-dimensional materials. However, further progress in the understanding of physical properties and the development of new and specific applications have so far been impeded by the fact that their structure was not accurately known. Here we report on a combination of systematic x-ray diffraction and extended x-ray absorption fine structure experiments, and first-principles theoretical structure calculations, which are used to determine the atomic skeletal structure of individual Mo6S9-xIx (MoSIx) nanowires, their packing arrangement within bundles and their electronic band structure. From this work we conclude that the variations in functional properties appear to arise from different stoichiometry, not skeletal structure. A supplementary data file is available from http://stacks.iop.org/0957-4484/16/1578

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

DOE PAGES

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

2017-04-26

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

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

Kolb, Brian; Lentz, Levi C.; Kolpak, Alexie M.

Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large or complex systems. There are two obvious avenues through which to remedy this problem: (i) develop new, less expensive methods to calculate system properties, or (ii) make existing methods faster. This paper describes an open source framework designed to pursue both of these avenues. PROPhet (short for PROPerty Prophet) utilizes machine learning techniques to find complex, non-linear mappings between sets of material or system properties. Themore » result is a single code capable of learning analytical potentials, non-linear density functionals, and other structure-property or property-property relationships. These capabilities enable highly accurate mesoscopic simulations, facilitate computation of expensive properties, and enable the development of predictive models for systematic materials design and optimization. Here, this work explores the coupling of machine learning to ab initio methods through means both familiar (e.g., the creation of various potentials and energy functionals) and less familiar (e.g., the creation of density functionals for arbitrary properties), serving both to demonstrate PROPhet’s ability to create exciting post-processing analysis tools and to open the door to improving ab initio methods themselves with these powerful machine learning techniques.« less

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials.

PubMed

Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Kristensen, Kasper; Kongsted, Jacob

2015-04-14

Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, both the electronic structure model of the active region and the embedding potential need to be of sufficiently high quality. In fact, failures in quantum mechanics/molecular mechanics (QM/MM)-based embedding methods have often been associated with the QM/MM methodology itself; however, in many cases the reason for such failures is due to the use of an inaccurate embedding potential. In this paper, we investigate in detail the quality of the electronic component of embedding potentials designed for calculations on protein biostructures. We show that very accurate explicitly polarizable embedding potentials may be efficiently designed using fragmentation strategies combined with single-fragment ab initio calculations. In fact, due to the self-interaction error in Kohn-Sham density functional theory (KS-DFT), use of large full-structure quantum-mechanical calculations based on conventional (hybrid) functionals leads to less accurate embedding potentials than fragment-based approaches. We also find that standard protein force fields yield poor embedding potentials, and it is therefore not advisable to use such force fields in general QM/MM-type calculations of molecular properties other than energies and structures.

Ab initio calculations for the elastic properties of magnesium under pressure

NASA Astrophysics Data System (ADS)

Sin'Ko, G. V.; Smirnov, N. A.

2009-09-01

Results of ab initio calculations of the elastic constants for the hcp, bcc, double hcp (dhcp), and fcc magnesium in a wide range of pressures are presented. The calculated elastic constants are compared with available experimental and theoretical data. We discuss the effect of the electron topological transition that occurs when the hcp structure is compressed on results of calculations and consider possibility of observing the hcp→dhcp transition on the magnesium Hugoniot.

Machine learnt bond order potential to model metal-organic (Co-C) heterostructures.

PubMed

Narayanan, Badri; Chan, Henry; Kinaci, Alper; Sen, Fatih G; Gray, Stephen K; Chan, Maria K Y; Sankaranarayanan, Subramanian K R S

2017-11-30

A fundamental understanding of the inter-relationships between structure, morphology, atomic scale dynamics, chemistry, and physical properties of mixed metallic-covalent systems is essential to design novel functional materials for applications in flexible nano-electronics, energy storage and catalysis. To achieve such knowledge, it is imperative to develop robust and computationally efficient atomistic models that describe atomic interactions accurately within a single framework. Here, we present a unified Tersoff-Brenner type bond order potential (BOP) for a Co-C system, trained against lattice parameters, cohesive energies, equation of state, and elastic constants of different crystalline phases of cobalt as well as orthorhombic Co 2 C derived from density functional theory (DFT) calculations. The independent BOP parameters are determined using a combination of supervised machine learning (genetic algorithms) and local minimization via the simplex method. Our newly developed BOP accurately describes the structural, thermodynamic, mechanical, and surface properties of both the elemental components as well as the carbide phases, in excellent accordance with DFT calculations and experiments. Using our machine-learnt BOP potential, we performed large-scale molecular dynamics simulations to investigate the effect of metal/carbon concentration on the structure and mechanical properties of porous architectures obtained via self-assembly of cobalt nanoparticles and fullerene molecules. Such porous structures have implications in flexible electronics, where materials with high electrical conductivity and low elastic stiffness are desired. Using unsupervised machine learning (clustering), we identify the pore structure, pore-distribution, and metallic conduction pathways in self-assembled structures at different C/Co ratios. We find that as the C/Co ratio increases, the connectivity between the Co nanoparticles becomes limited, likely resulting in low electrical conductivity; on the other hand, such C-rich hybrid structures are highly flexible (i.e., low stiffness). The BOP model developed in this work is a valuable tool to investigate atomic scale processes, structure-property relationships, and temperature/pressure response of Co-C systems, as well as design organic-inorganic hybrid structures with a desired set of properties.

Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

NASA Astrophysics Data System (ADS)

Garwood, T.; Modine, N. A.; Krishna, S.

2017-03-01

The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. Developing a procedure to accurately predict band gaps using hybrid density functional theory lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structures calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.

Assessment of the electronic structure and properties of trichothecene toxins using density functional theory

USDA-ARS?s Scientific Manuscript database

A comprehensive quantum chemical study was carried out on 34 type A and type B trichothecenes, including selected derivatives and biosynthetic precursors of deoxynivalenol, nivalenol, and T-2 toxin. Quantum parameters, Natural Bond Orbital (NBO) analysis, and molecular properties were calculated on ...

Experimental Study on the Fire Properties of Nitrocellulose with Different Structures

PubMed Central

Wei, Ruichao; He, Yaping; Liu, Jiahao; He, Yu; Mi, Wenzhong; Yuen, Richard; Wang, Jian

2017-01-01

In order to ensure the safety of inflammable and explosive chemical substance such as nitrocellulose (NC) mixtures in the process of handing, storage, and usage, it is necessary to obtain the fire properties of NC with different exterior structures. In present study, fire properties of two commonly used nitrocelluloses with soft fiber structure and white chip structure were investigated by scanning electron microscope (SEM) and the ISO 5660 cone calorimeter. Experimental findings revealed that the most important fire properties such as ignition time, mass loss rate and ash content exhibited significant differences between the two structures of NC. Compared with the soft fiber NC, chip NC possesses a lower fire hazard, and its heat release rate intensity (HRRI) is mainly affected by the sample mass. In addition, oxygen consumption (OC) calorimetry method was compared with thermal chemistry (TC) method based on stoichiometry for HRRI calculation. HRRI results of NC with two structures obtained by these two methods showed a good consistency. PMID:28772675

Statistical theory for protein combinatorial libraries. Packing interactions, backbone flexibility, and the sequence variability of a main-chain structure.

PubMed

Kono, H; Saven, J G

2001-02-23

Combinatorial experiments provide new ways to probe the determinants of protein folding and to identify novel folding amino acid sequences. These types of experiments, however, are complicated both by enormous conformational complexity and by large numbers of possible sequences. Therefore, a quantitative computational theory would be helpful in designing and interpreting these types of experiment. Here, we present and apply a statistically based, computational approach for identifying the properties of sequences compatible with a given main-chain structure. Protein side-chain conformations are included in an atom-based fashion. Calculations are performed for a variety of similar backbone structures to identify sequence properties that are robust with respect to minor changes in main-chain structure. Rather than specific sequences, the method yields the likelihood of each of the amino acids at preselected positions in a given protein structure. The theory may be used to quantify the characteristics of sequence space for a chosen structure without explicitly tabulating sequences. To account for hydrophobic effects, we introduce an environmental energy that it is consistent with other simple hydrophobicity scales and show that it is effective for side-chain modeling. We apply the method to calculate the identity probabilities of selected positions of the immunoglobulin light chain-binding domain of protein L, for which many variant folding sequences are available. The calculations compare favorably with the experimentally observed identity probabilities.

Ternary Bismuthide SrPtBi 2: Computation and Experiment in Synergism to Explore Solid-State Materials

DOE PAGES

Gui, Xin; Zhao, Xin; Sobczak, Zuzanna; ...

2018-02-14

A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr–Pt–Bi system. Because Pt–Bi is considered as a new critical charge-transfer pair for superconductivity, it inspired us to investigate the Sr–Pt–Bi system. With a thorough calculation of all the known stable/metastable compounds in the Sr–Pt–Bi system and crystal structure predictions, the thermodynamic stability of hypothetical stoichiometry, SrPtBi2, is determined. Following the high-temperature synthesis and crystallographic analysis, the first ternary bismuthide in Sr–Pt–Bi, SrPtBi2 was prepared, and the stoichiometry was confirmed experimentally. SrPtBi 2 crystallizes in the space group Pnma (S.G. 62,more » Pearson Symbol oP48), which matches well with theoretical prediction using an adaptive genetic algorithm. Using first-principles calculations, we demonstrate that the orthorhombic structure has lower formation energies than other 112 structure types, such as tetragonal BaMnBi 2 (CuSmP 2) and LaAuBi 2 (CuHfSi 2) structure types. The bonding analysis indicates that the Pt–Bi interactions play a critical role in structural stability. The physical property measurements show the metallic properties at the low temperature, which agrees with the electronic structure assessment.« less

Structural Analysis of Cubane-Type Iron Clusters

PubMed Central

Tan, Lay Ling; Holm, R. H.; Lee, Sonny C.

2013-01-01

The generalized cluster type [M4(μ3-Q)4Ln]x contains the cubane-type [M4Q4]z core unit that can approach, but typically deviates from, perfect Td symmetry. The geometric properties of this structure have been analyzed with reference to Td symmetry by a new protocol. Using coordinates of M and Q atoms, expressions have been derived for interatomic separations, bond angles, and volumes of tetrahedral core units (M4, Q4) and the total [M4Q4] core (as a tetracapped M4 tetrahedron). Values for structural parameters have been calculated from observed average values for a given cluster type. Comparison of calculated and observed values measures the extent of deviation of a given parameter from that required in an exact tetrahedral structure. The procedure has been applied to the structures of over 130 clusters containing [Fe4Q4] (Q = S2−, Se2−, Te2−, [NPR3]−, [NR]2−) units, of which synthetic and biological sulfide-bridged clusters constitute the largest subset. General structural features and trends in structural parameters are identified and summarized. An extensive database of structural properties (distances, angles, volumes) has been compiled in Supporting Information. PMID:24072952

Structural Analysis of Cubane-Type Iron Clusters.

PubMed

Tan, Lay Ling; Holm, R H; Lee, Sonny C

2013-07-13

The generalized cluster type [M 4 (μ 3 -Q) 4 L n ] x contains the cubane-type [M 4 Q 4 ] z core unit that can approach, but typically deviates from, perfect T d symmetry. The geometric properties of this structure have been analyzed with reference to T d symmetry by a new protocol. Using coordinates of M and Q atoms, expressions have been derived for interatomic separations, bond angles, and volumes of tetrahedral core units (M 4 , Q 4 ) and the total [M 4 Q 4 ] core (as a tetracapped M 4 tetrahedron). Values for structural parameters have been calculated from observed average values for a given cluster type. Comparison of calculated and observed values measures the extent of deviation of a given parameter from that required in an exact tetrahedral structure. The procedure has been applied to the structures of over 130 clusters containing [Fe 4 Q 4 ] (Q = S 2- , Se 2- , Te 2- , [NPR 3 ] - , [NR] 2- ) units, of which synthetic and biological sulfide-bridged clusters constitute the largest subset. General structural features and trends in structural parameters are identified and summarized. An extensive database of structural properties (distances, angles, volumes) has been compiled in Supporting Information.

Exact calculation of loop formation probability identifies folding motifs in RNA secondary structures.

PubMed

Sloma, Michael F; Mathews, David H

2016-12-01

RNA secondary structure prediction is widely used to analyze RNA sequences. In an RNA partition function calculation, free energy nearest neighbor parameters are used in a dynamic programming algorithm to estimate statistical properties of the secondary structure ensemble. Previously, partition functions have largely been used to estimate the probability that a given pair of nucleotides form a base pair, the conditional stacking probability, the accessibility to binding of a continuous stretch of nucleotides, or a representative sample of RNA structures. Here it is demonstrated that an RNA partition function can also be used to calculate the exact probability of formation of hairpin loops, internal loops, bulge loops, or multibranch loops at a given position. This calculation can also be used to estimate the probability of formation of specific helices. Benchmarking on a set of RNA sequences with known secondary structures indicated that loops that were calculated to be more probable were more likely to be present in the known structure than less probable loops. Furthermore, highly probable loops are more likely to be in the known structure than the set of loops predicted in the lowest free energy structures. © 2016 Sloma and Mathews; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

Structures, Properties and Defects of SrTiO3/GaAs Hetero-interfaces

NASA Astrophysics Data System (ADS)

Hong, Liang; Bhatnagar, Kunal; Droopad, Ravi; Öğüt, Serdar; Klie, Robert

SrTiO3 thin film can be epitaxially grown on GaAs substrate and used as a platform for growing other oxides to create functional metal-oxide-semiconductor devices, where a high-quality SrTiO3/GaAs interface is essential. We studied the structural and electronic properties of SrTiO3/GaAs hetero-interfaces at atomic level using scanning transmission electron microscopy and first-principles calculations. Our results suggest the preferred termination of GaAs (001) is significantly dependent on the oxygen concentration in the first oxide layer. The favorable interface structure is characterized as oxygen-deficient SrO in contact with arsenic and is observed in both experiment and simulation. The electronic properties are calculated and found to be tunable by interfacial defects such as oxygen, gallium and arsenic vacancies. This work was supported by the National Science Foundation (Grant No. DMR-1408427). This work made use of instruments in the Electron Microscopy Service and the High Performance Computing Clusters at University of Illinois at Chicago.

Magnetic behavior in Cr{sub 2}@Ge{sub n} (1≤n≤12) clusters: A density functional investigation

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

Dhaka, Kapil, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in; Trivedi, Ravi, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in; Bandyopadhyay, Debashis, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in

2014-04-24

With a goal to produce magnetic moment in Cr{sub 2} Doped Ge{sub n} clusters which will be useful for practical applications, we have considered the structure and magnetic properties of Pure Germanium clusters and substitutionally doped it with Cr dimer to produce Cr{sub 2}@Ge{sub n} clusters. As the first step of calculation, geometrical optimizations of the nanoclusters have been done. These optimized geometries have been used in calculate the average binding energy per atom (BE), HOMO-LUMO gap and hence the relative stability of the clusters. These parameters have been demonstrated as structural and electronic properties of the clusters. Gap betweenmore » highest occupied molecular orbital and lowest unoccupied molecular orbital indicate cluster to be a potential motif for generating magnetic cluster assembled materials. Based on these values a comparative study on different sized clusters has been done in order to understand the origin of structures, electronic and magnetic properties of Cr{sub 2}@Ge{sub n} nanoclusters.« less

Rich interfacial chemistry and properties of carbon-doped hexagonal boron nitride nanosheets revealed by electronic structure calculations

NASA Astrophysics Data System (ADS)

Xie, Wei; Tamura, Takahiro; Yanase, Takashi; Nagahama, Taro; Shimada, Toshihiro

2018-04-01

The effect of C doping to hexagonal boron nitride (h-BN) to its electronic structure is examined by first principles calculations using the association from π-electron systems of organic molecules embedded in a two-dimensional insulator. In a monolayered carbon-doped structure, odd-number doping with carbon atoms confers metallic properties with different work functions. Various electronic interactions occur between two layers with odd-number carbon substitution. A direct sp3 covalent chemical bond is formed when C replaces adjacent B and N in different layers. A charge transfer complex between layers is found when C replaces B and N in the next-neighboring region, which results in narrower band gaps (e.g., 0.37 eV). Direct bonding between C and B atoms is found when two C atoms in different layers are at a certain distance.

Structural and electronic properties of CdSe/ZnS and ZnS/CdSe core/shell nanowires via first principles study

NASA Astrophysics Data System (ADS)

Rehman, Shafiq Ur; Li, H. M.; Ding, Z. J.

2018-05-01

First principles calculations have been performed to predict the structural stability and electronic structures of hydrogen passivated wurtzite CdSe/ZnS and ZnS/CdSe core/shell nanowires (CSNWs) in the [0001] direction. The calculated binding energy shows that ZnS/CdSe CSNWs are more stable than CdSe/ZnS CSNWs and the stability of ZnS/CdSe CSNWs increases with increasing the thickness of ZnS shell. The modulated electronic band gap demonstrates an increase when the size of both CSNWs is reduced, as a result of the quantum confinement effect. The core-to-shell chemical composition of atoms shows that a strong composition effect also exists in these CSNWs, which in turn affects their electronic properties. Our simulated results show that the photoemission spectra of the CSNWs can be significantly improved by tuning the energy gap of CSNWs.

Electronic structure and optical properties of GdNi2Mnx compounds

NASA Astrophysics Data System (ADS)

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gaviko, V. S.

2018-02-01

The electronic structure and optical properties of GdNi2Mnx compounds (x = 0, 0.4, 0.6) were investigated. Spin-polarized electronic structure calculations were performed in the approximation of local electron spin density corrected for strong electron correlations using the LSDA+U method. The changes in the magnetic moments and exchange interactions in GdNi2Mnx (x = 0, 0.4, 0.6) governing the increase in the Curie temperature with manganese concentration were determined. The optical constants of the compounds were measured by the ellipsometric method in the wide spectral range of 0.22-15 μm. The peculiarities of the evolution of the frequency dependences of optical conductivity with a change in the manganese content were revealed. Based on the calculated densities of electron states, the behavior of these dispersion curves in the region of interband absorption of light was discussed. The concentration dependences of several electronic characteristics were determined.

Structural, electronic and magnetic properties of Au-based monolayer derivatives in honeycomb structure

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

Kapoor, Pooja, E-mail: pupooja16@gmail.com; Sharma, Munish; Ahluwalia, P. K.

2016-05-23

We present electronic properties of atomic layer of Au, Au{sub 2}-N, Au{sub 2}-O and Au{sub 2}-F in graphene-like structure within the framework of density functional theory (DFT). The lattice constant of derived monolayers are found to be higher than the pristine Au monolayer. Au monolayer is metallic in nature with quantum ballistic conductance calculated as 4G{sub 0}. Similarly, Au{sub 2}-N and Au{sub 2}-F monolayers show 4G{sub 0} and 2G{sub 0} quantum conductance respectively while semiconducting nature with calculated band gap of 0.28 eV has been observed for Au{sub 2}-O monolayer. Most interestingly, half metalicity has been predicted for Au{sub 2}-Nmore » and Au{sub 2}-F monolayers. Our findings may have importance for the application of these monolayers in nanoelectronic and spintronics.« less

Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure

NASA Astrophysics Data System (ADS)

Li, Jian; Han, Xiuxun; Dong, Chen; Fan, Changzeng

2017-12-01

Using first-principles total energy calculations, we have studied the structural, mechanical and electronic properties of GaAs1-xNx ternary semiconductor alloys with the zinc-blende crystal structure over the whole nitrogen concentration range (with x from 0 to 1) within density functional theory (DFT) framework. To obtain the ideal band gap, we employ the semi-empirical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U). The calculated results illustrate the varying lattice constants and band gap in GaAs1-xNx alloys as functions of the nitrogen concentration x. According to the pressure dependence of the lattice constants and volume, the higher N concentration alloy exhibits the better anti-compressibility. In addition, an increasing band gap is predicted under 20 GPa pressure for GaAs1-xNx alloys.

Structural, electronic and photocatalytic properties of atomic defective BiI3 monolayers

NASA Astrophysics Data System (ADS)

Yan, Huang; Ziyu, Hu; Xu, Gong; Xiaohong, Shao

2018-01-01

The structural, electronic and photocatalytic properties of five vacancy-containing 2D BiI3 monolayers are investigated by the first-principle calculations. The electronic structures show that the five structures are stable and have comparable binding energies to that of the pristine BiI3 monolayer, and the defects can tune the band gaps. Optical spectra indicate that the five structures retain high absorption capacity for visible light. The spin-orbit coupling (SOC) effect is found to play an important role in the band edge of defective structures, and the VBi and VBi-I3 defective BiI3 monolayers can make absolute band edges straddle water redox potentials more easily.