Lattice stability and thermal properties of Fe2VAl and Fe2TiSn Heusler compounds

NASA Astrophysics Data System (ADS)

Shastri, Shivprasad S.; Pandey, Sudhir K.

2018-04-01

Fe2VAl and Fe2TiSn are two full-Heusler compounds with non-magnetic ground states. They have application as potential thermoelectric materials. Along with first-principles electronic structure calculations, phonon calculation is one of the important tools in condensed matter physics and material science. Phonon calculations are important in understanding mechanical properties, thermal properties and phase transitions of periodic solids. A combination of electronic structure code and phonon calculation code - phonopy is employed in this work. The vibrational spectra, phonon DOS and thermal properties are studied for these two Heusler compounds. Two compounds are found to be dynamically stable with absence of negative frequencies (energy) in the phonon band structure.

A new n-type half-Heusler thermoelectric material NbCoSb

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

Huang, Lihong; Department of Physics and TcSUH, University of Houston, Houston, TX 77204; He, Ran

2015-10-15

Highlights: • Half-Heusler alloy NbCoSb with 19 valence electron count was studied as TE material. • It is surprising that NbCoSb is n-type. • A maximum ZT of ∼0.4 is achieved at 700 °C without optimization. • It opens up a new route to develop new half-Heusler thermoelectric materials. • It is very interesting that a traditionally thought of VEC of 18 is not required. - Abstract: We surprisingly made a new n-type thermoelectric compound NbCoSb with half-Heusler (HH) structure having valence electron count of 19, different from the traditional 18, which opens up a new route to develop newmore » half-Heusler thermoelectric materials not following the traditional valence electron count of 18. The samples are made by arc melting followed by ball milling and hot pressing. The effect of hot pressing temperature on the thermoelectric properties of NbCoSb samples has been studied. A maximum thermoelectric figure-of-merit (ZT) of ∼0.4 is achieved at 700 °C in NbCoSb sample that is hot pressed at 1000 °C. This work add a new member to HH compounds for thermoelectric applications, although the peak ZT of ∼0.4 is still lower than that of the traditional HHs. Moreover, it is very interesting to see that a traditionally thought of valence electron counts of 18 is not required.« 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

Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

DOE PAGES

Enamullah, .; Johnson, D. D.; Suresh, K. G.; ...

2016-11-07

Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L2 1) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range.more » Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. Furthermore, this information should help in controlling these potential spintronic materials.« less

Half-metallic Co-based quaternary Heusler alloys for spintronics: Defect- and pressure-induced transitions and properties

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

Enamullah, .; Johnson, D. D.; Suresh, K. G.

Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L2 1) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range.more » Antisite disorder between Cr-Al pair in CoMnCrAl alloy is energetically the most favorable, and retains half-metallic character in Cr-excess regime. However, Co-deficient samples in both alloys undergo a transition from half-metallic to metallic, with a discontinuity in the saturation magnetization. For binary swaps, configurations that compete with the ground state are identified and show no loss of half-metallicity; however, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. For single binary swaps, there is a significant energy cost in CoMnCrAl but with no loss of half-metallicity. Although a few configurations in CoFeCrGe energetically compete with the ground state, the minority-spin band gap and magnetic moments vary depending on the atoms swapped. Furthermore, this information should help in controlling these potential spintronic materials.« less

Simulation study of ballistic spin-MOSFET devices with ferromagnetic channels based on some Heusler and oxide compounds

NASA Astrophysics Data System (ADS)

Graziosi, Patrizio; Neophytou, Neophytos

2018-02-01

Newly emerged materials from the family of Heuslers and complex oxides exhibit finite bandgaps and ferromagnetic behavior with Curie temperatures much higher than even room temperature. In this work, using the semiclassical top-of-the-barrier FET model, we explore the operation of a spin-MOSFET that utilizes such ferromagnetic semiconductors as channel materials, in addition to ferromagnetic source/drain contacts. Such a device could retain the spin polarization of injected electrons in the channel, the loss of which limits the operation of traditional spin transistors with non-ferromagnetic channels. We examine the operation of four material systems that are currently considered some of the most prominent known ferromagnetic semiconductors: three Heusler-type alloys (Mn2CoAl, CrVZrAl, and CoVZrAl) and one from the oxide family (NiFe2O4). We describe their band structures by using data from DFT (Density Functional Theory) calculations. We investigate under which conditions high spin polarization and significant ION/IOFF ratio, two essential requirements for the spin-MOSFET operation, are both achieved. We show that these particular Heusler channels, in their bulk form, do not have adequate bandgap to provide high ION/IOFF ratios and have small magnetoconductance compared to state-of-the-art devices. However, with confinement into ultra-narrow sizes down to a few nanometers, and by engineering their spin dependent contact resistances, they could prove promising channel materials for the realization of spin-MOSFET transistor devices that offer combined logic and memory functionalities. Although the main compounds of interest in this paper are Mn2CoAl, CrVZrAl, CoVZrAl, and NiFe2O4 alone, we expect that the insight we provide is relevant to other classes of such materials as well.

Temperature dependence of differential conductance in Co-based Heusler alloy Co2TiSn and superconductor Pb junctions

NASA Astrophysics Data System (ADS)

Ooka, Ryutaro; Shigeta, Iduru; Umetsu, Rie Y.; Nomura, Akiko; Yubuta, Kunio; Yamauchi, Touru; Kanomata, Takeshi; Hiroi, Masahiko

2018-05-01

We investigated temperature dependence of differential conductance G (V) in planar junctions consisting of Co-based Heusler alloy Co2TiSn and superconductor Pb. Ferromagnetic Co2TiSn was predicted to be half-metal by first-principles band calculations. The spin polarization P of Co2TiSn was deduced to be 60.0% at 1.4 K by the Andreev reflection spectroscopy. The G (V) spectral shape was smeared gradually with increasing temperature and its structure was disappeared above the superconducting transition temperature Tc. Theoretical model analysis revealed that the superconducting energy gap Δ was 1.06 meV at 1.4 K and the Tc was 6.8 K , indicating that both values were suppressed from bulk values. However, the temperature dependent Δ (T) behavior was in good agreement with that of the Bardeen-Cooper-Schrieffer (BCS) theory. The experimental results exhibit that the superconductivity of Pb attached to half-metallic Co2TiSn was kept the conventional BCS mechanism characterized strong-coupling superconductors while its superconductivity was slightly suppressed by the superconducting proximity effect at the Co2TiSn/Pb interface.

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

NASA Astrophysics Data System (ADS)

Choudhary, Mukesh K.; Ravindran, P.

2018-04-01

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

Search for effective spin injection heterostructures based on half-metal Heusler alloys/gallium arsenide semiconductors: A theoretical investigation

NASA Astrophysics Data System (ADS)

Sivakumar, Chockalingam

Efficient electrical spin injection from half-metal (HM) electrodes into semiconducting (SC) channel material is a desirable aspect in spintronics, but a challenging one. Half-metals based on the Heusler alloy family are promising candidates as spin sources due to their compatibility with compound SCs, and very high Curie temperatures. Numerous efforts were made in the past two decades to grow atomically abrupt interfaces between HM_Heusler and SC heterostructures. However, diffusion of magnetic impurities into the semiconductor, defects and disorder near the interface, and formation of reacted phases were great challenges. A number of theoretical efforts were undertaken to understand the role of such material defects in destroying the half-metallicity and also to propose promising half-metal/SC heterostructures based on first principles. This dissertation summarizes the investigations undertaken to decode the complexity of, and to understand the various physical properties of, a number of real-world Heusler/SC heterostructure samples, based on the ab initio density functional theory (DFT) approach. In addition, it summarizes various results from the first principles-based search for promising half-metal/SC heterostructures. First, I present results from DFT-based predictive models of actual Co 2MnSi (CMS)/GaAs heterostructures grown in (001) texture. I investigate the physical, chemical, electronic, and magnetic properties to understand the complexity of these structures and to pinpoint the origin of interfacial effects, when present. Based on the investigations of such models, I discuss the utility of those actual samples in spintronic applications. Next, I summarise the results from an ab initio DFT-based survey of 6 half-Heusler half-metal/GaAs heterostructure models in (110) texture, since compound semiconductors such as GaAs have very long spin lifetime in (110) layering. I show 3 half-Heusler alloys (CoVAs, NiMnAs, and RhFeGe), that when interfaced with Ga

Heusler Alloyed Electrodes Integrated in Magnetic Tunnel-Junctions

NASA Astrophysics Data System (ADS)

Hütten, Andreas; Kämmerer, Sven; Schmalhorst, Jan; Reiss, Günter

As a consequence of the growing theoretically predictions of 100% spin polarized half- and full-Heusler compounds over the past 6 years, Heusler alloys are among the most promising materials class for future magnetoelectronic and spintronic applications. We have integrated Co2MnSi as a representative of the full-Heusler compound family as one magnetic electrode into technological relevant magnetic tunnel junctions. The resulting tunnel magnetoresistance at 20 K was determined to be 95% corresponding to a Co2MnSi spin polarization of 66% in combination with an AlOx barrier thickness of 1.8 nm. For magnetic tunnel junctions prepared with an initially larger Al layer prior to oxidation the tunnel magnetoresistance at 20 K increases to about 108% associated with a Co2MnSi spin polarization of 72% clearly proving that Co2MnSi is already superior to 3d-based magnetic elements or their alloys. The corresponding room temperature values of the tunnel magnetoresistance are 33% and 41%, respectively. Structural and magnetic properties of the Co2MnSi AlOx - barrier interface have been studied with X-ray diffraction, electron and X-ray absorption spectroscopy and X-ray magnetic circular dichroism and it is shown that the ferromagnetic order of Mn and Co spins at this interface is only induced in optimally annealed Co2MnSi layer. The underlying atomic ordering mechanism responsible for achieving about its theoretical magnetic moment could be assigned to the elimination of Co-Si antisite defects whereas the reduction of Co-Mn antisite defects results in large tunnel magnetoresistance. The presence of a step like tunnel barrier which is already created during plasma oxidation while preparing the AlOx tunnel barrier has been identified as the current limitation to achieve larger tunnel magnetoresistance and hence larger spin polarization and is a direct consequence of the oxygen affinity of the Co2MnSi - Heusler elements Mn and Si.

Magnetic and transport properties of Ga-Mn-Co full Heusler alloy

NASA Astrophysics Data System (ADS)

Samanta, Tamalika; Bhobe, P. A.

2018-04-01

We report structural, electrical and magnetic studies of the Ga rich Heusler compound Ga48Mn25Co27. The Ga-Co-Mn compounds have been predicted to be useful candidates for spintronic applications. We found that the Ga48Mn25Co27 compound crystallizes in cubic L21 structure. It shows a very low curie temperature of 88 K and a soft magnetic behavior. We observed an unusual, non-saturating magnetic hysteresis loop where the virgin curve stays out of the loop. The origin of such behavior might lie in the fact that there exist two competing magnetic sub-lattices with different exchange interactions.

First principles study on Fe based ferromagnetic quaternary Heusler alloys

NASA Astrophysics Data System (ADS)

Amudhavalli, A.; Rajeswarapalanichamy, R.; Iyakutti, K.

2017-11-01

The study of stable half-metallic ferromagnetic materials is important from various fundamental and application points of view in condensed matter Physics. Structural phase stability, electronic structure, mechanical and magnetic properties of Fe-based quaternary Heusler alloys XX‧YZ (X = Co, Ni; X‧ = Fe; Y = Ti; Z = Si, Ge, As) for three different phases namely α, β and γ phases of LiMgPdSn crystal structure have been studied by density functional theory with generalized gradient approximation formulated by Perdew, Burke and Ernzerhof (GGA-PBE) and the Hubbard formalism (GGA-PBE + U). This work aims to identify the ferromagnetic and half-metallic properties of XX‧YZ (X = Co, Ni, X‧ = Fe; Y = Ti; Z = Si, Ge, As) quaternary Heusler alloys. The predicted phase stability shows that α-phase is found to be the lowest energy phase at ambient pressure. A pressure-induced structural phase transition is observed in CoFeTiSi, CoFeTiGe, CoFeTiAs, NiFeTiSi, NiFeTiGe and NiFeTiAs at the pressures of 151.6 GPa, 33.7 GPa, 76.4 GPa, 85.3 GPa, 87.7 GPa and 96.5 GPa respectively. The electronic structure reveals that these materials are half metals at normal pressure whereas metals at high pressure. The investigation of electronic structure and magnetic properties are performed to reveal the underlying mechanism of half metallicity. The spin polarized calculations concede that these quaternary Heusler compounds may exhibit the potential candidate in spintronics application. The magnetic moments for these quaternary Heusler alloys in all the three different phases (α, β and γ) are estimated.

Magnetic properties of low-moment ferrimagnetic Heusler Cr2CoGa thin films grown by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Jamer, Michelle E.; Sterbinsky, George E.; Stephen, Gregory M.; DeCapua, Matthew C.; Player, Gabriel; Heiman, Don

2016-10-01

Recently, theorists have predicted many materials with a low magnetic moment and large spin-polarization for spintronic applications. These compounds are predicted to form in the inverse Heusler structure; however, many of these compounds have been found to phase segregate. In this study, ordered Cr2CoGa thin films were synthesized without phase segregation using molecular beam epitaxy. The present as-grown films exhibit a low magnetic moment from antiferromagnetically coupled Cr and Co atoms as measured with superconducting quantum interface device magnetometry and soft X-ray magnetic circular dichroism. Electrical measurements demonstrated a thermally-activated semiconductor-like resistivity component with an activation energy of 87 meV. These results confirm spin gapless semiconducting behavior, which makes these thin films well positioned for future devices.

Tunable multifunctional topological insulators in ternary Heusler and related compounds

NASA Astrophysics Data System (ADS)

Felser, Claudia

2011-03-01

Recently the quantum spin Hall effect was theoretically predicted and experimentally realized in quantum wells based on the binary semiconductor HgTe. The quantum spin Hall state and topological insulators are new states of quantum matter interesting for both fundamental condensed-matter physics and material science. Many Heusler compounds with C1b structure are ternary semiconductors that are structurally and electronically related to the binary semiconductors. The diversity of Heusler materials opens wide possibilities for tuning the bandgap and setting the desired band inversion by choosing compounds with appropriate hybridization strength (by the lattice parameter) and magnitude of spin--orbit coupling (by the atomic charge). Based on first-principle calculations we demonstrate that around 50 Heusler compounds show band inversion similar to that of HgTe. The topological state in these zero-gap semiconductors can be created by applying strain or by designing an appropriate quantumwell structure, similar to the case of HgTe. Many of these ternary zero-gap semiconductors (LnAuPb, LnPdBi, LnPtSb and LnPtBi) contain the rare-earth element Ln, which can realize additional properties ranging from superconductivity (for example LaPtBi) to magnetism (for example GdPtBi) and heavy fermion behaviour (for example YbPtBi). These properties can open new research directions in realizing the quantized anomalous Hall effect and topological superconductors. Heusler compounds are similar to a stuffed diamond, correspondingly, it should be possible to find the ``high Z'' equivalent of graphene in a graphite-like structure with 18 valence electrons and with inverted bands. Indeed the ternary compounds, such as LiAuSe and KHgSb with a honeycomb structure of their Au-Se and Hg-Sb layers feature band inversion very similar to HgTe which is a strong precondition for existence of the topological surface states. These materials have a gap at the Fermi energy and are therefore candidates

Electronic structure and magnetic properties of quaternary Heusler alloy Co2CrGa1-xGex (x=0-1)

NASA Astrophysics Data System (ADS)

Seema, K.; Kumar, Ranjan

2015-03-01

The electronic structure of Co-based quaternary Heusler compounds Co2CrGa1-xGex (x=0.00, 0.25, 0.50, 0.75, 1.00) are calculated by first-principles density functional theory. The substitution of Ga by Ge leads to increase in the number of valence electrons. With increasing concentration of Ge, lattice constant decreases linearly whereas bulk modulus and total magnetic moment increases. This shows that the magnetic properties of the compound are dependent on electron concentration of main group element. The calculations show that the alloys with x=0.00, 0.25, 0.50 are not true half-metallic materials whereas alloy with x=0.75, 1.00 exhibit 100% spin polarization at the Fermi level. It shows that the Fermi level can be shifted within the energy-gap to achieve 100% spin polarization. The effect of volumetric and tetragonal strain on magnetic properties is also studied.

First principles investigations of Fe2CrSi Heusler alloys by substitution of Co at Fe site

NASA Astrophysics Data System (ADS)

Jain, Rakesh; Lakshmi, N.; Jain, Vivek Kumar; Chandra, Aarti R.

2018-04-01

Electronic structure and magnetic properties of Fe2-xCoxCrSi Heusler alloys have been investigated by varying Co concentration from x = 0 to 2. On increasing Co concentration, lattice constant and magnetic moment of Fe2-xCoxCrSi alloys increase. These alloys show true half metallic Ferromagnetic behavior with 100% spin polarization. Band gap of the alloys also increase from 0.54 eV to 0.85 eV on increasing Co concentration making these alloys promising materials for spintronics based device applications.

Magnetic properties of low-moment ferrimagnetic Heusler Cr 2CoGa thin films grown by molecular beam epitaxy

DOE PAGES

Jamer, Michelle E.; Sterbinsky, George E.; Stephen, Gregory M.; ...

2016-10-31

Recently, theorists have predicted many materials with a low magnetic moment and large spin-polarization for spintronic applications. These compounds are predicted to form in the inverse Heusler structure; however, many of these compounds have been found to phase segregate. In this study, ordered Cr 2CoGa thin films were synthesized without phase segregation using molecular beam epitaxy. The present as-grown films exhibit a low magnetic moment from antiferromagnetically coupled Cr and Co atoms as measured with superconducting quantum interface device magnetometry and soft X-ray magnetic circular dichroism. Electrical measurements demonstrated a thermally-activated semiconductor-like resistivity component with an activation energy of 87more » meV. Finally, these results confirm spin gapless semiconducting behavior, which makes these thin films well positioned for future devices.« less

New Inverse-Heusler Materials with Potential Spintronics Applications

NASA Astrophysics Data System (ADS)

Bakkar, Said Adnan

Spintronics or spin-electronics attempt to utilize the electronic spin degree of freedom to make advanced materials and devices for the future. Heusler materials are considered very promising for spintronics applications as many highly spin-polarized materials potentially exist in this family. To accelerate materials discovery and development, The Materials Genome Initiative (https://www.mgi.gov/) was undertaken in 2011 to promote theory-driven search of new materials. In this thesis work, we outline our effort to develop several new materials that are predicted to be 100% spin-polarized (half-metallic) and thermodynamically stable by theory. In particular, two Mn-based Heusler families were investigated: Mn2CoZ (Z= Ga, Sb, Ge) and Mn2FeZ (Z=Si,Ge), where the latter is potentially a new Heusler family. These materials were synthesized using the arc-melting technique and their crystal structure was investigated using the X-ray diffraction (XRD) method before and after appropriate annealing of the samples. Preliminary magnetometry measurements are also reported. We first developed a heat-treatment procedure that could be applied to all the Mn-based compounds mentioned above. Mn2CoGa was successfully stabilized in the cubic inverse-Heusler phase with a=5.869 A and magnetic moment of 2.007 muB/fu. This is in good agreement with prior literature reports [1]. However, cubic phases of Mn2CoSb and Mn2CoGe could not be stabilized within the annealing temperature range that is accessible in our lab. We successfully synthesized a cubic Mn2FeSi phase using an annealing procedure similar to Mn2CoGa. The measured cubic lattice parameter of Mn2FeSi was 5.682 A. This is the first experimental report of this material to the best of our knowledge. Detailed analysis of relative intensities of different X-ray peaks revealed that the structure is most likely in an inverse Heusler phase, in agreement with theory. However, a substantial atomic-level disorder was also uncovered from XRD

Extrinsic doping of the half-Heusler compounds

NASA Astrophysics Data System (ADS)

Stern, Robin; Dongre, Bonny; Madsen, Georg K. H.

2016-08-01

Controlling the p- and n-type doping is a key tool to improve the power-factor of thermoelectric materials. In the present work we provide a detailed understanding of the defect thermochemistry in half-Heusler compounds. We calculate the formation energies of intrinsic and extrinsic defects in state of the art n-type TiNiSn and p-type TiCoSb thermoelectric materials. It is shown how the incorporation of online repositories can reduce the workload in these calculations. In TiNiSn we find that Ni- and Ti-interstitial defects play a crucial role in the carrier concentration of TiNiSn. Furthermore, we find that extrinsic doping with Sb can substantially enhance the carrier concentration, in agreement with experiment. In case of TiCoSb, we find ScTi, FeCo and SnSb being possible p-type dopants. While experimental work has mainly focussed on Sn-doping of the Sb site, the present result underlines the possibility to p-dope TiCoSb on all lattice sites.

Transport properties of high-performance all-Heusler Co2CrSi/Cu2CrAl/Co2CrSi giant magnetoresistance device

NASA Astrophysics Data System (ADS)

Bai, Z. Q.; Lu, Y. H.; Shen, L.; Ko, V.; Han, G. C.; Feng, Y. P.

2012-05-01

Transport properties of giant magnetoresistance (MR) junction consisting of trilayer Co2CrSi/Cu2CrAl/Co2CrSi Heusler alloys (L21) are studied using first-principles approach based on density functional theory and the non-equilibrium Green's function method. Highly conductive channels are found in almost the entire k-plane when the magnetizations of the electrodes are parallel, while they are completely blocked in the antiparallel configuration, which leads to a high magnetoresistance ratio (the pessimistic MR ratio is nearly 100%). Furthermore, the calculated I-V curve shows that the device behaves as a good spin valve with a considerable disparity in currents under the parallel and antiparallel magnetic configurations of the electrodes. The Co2CrSi/Cu2CrAl/Co2CrSi junction could be useful for high-performance all-metallic current-perpendicular-to-plane giant magnetoresistance reading head for the next generation high density magnetic storage.

Using the 18-Electron Rule To Understand the Nominal 19-Electron Half-Heusler NbCoSb with Nb Vacancies

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

Zeier, Wolfgang G.; Anand, Shashwat; Huang, Lihong

The 18-electron rule is a widely used criterion in the search for new half-Heusler thermoelectric materials. However, several 19-electron compounds such as NbCoSb have been found to be stable and exhibit thermoelectric properties rivaling state-of-the art materials. Using synchrotron X-ray diffraction and density functional theory calculations, we show that samples with nominal (19-electron) composition NbCoSb actually contain a half-Heusler phase with composition Nb0.84CoSb. The large amount of stable Nb vacancies reduces the overall electron count, which brings the stoichiometry of the compound close to an 18-electron count, and stabilizes the material. Excess electrons beyond 18 electrons provide heavy doping neededmore » to make these good thermoelectric materials. This work demonstrates that considering possible defect chemistry and allowing small variation of electron counting leads to extra degrees of freedom for tailoring thermoelectric properties and exploring new compounds. Here we discuss the 18-electron rule as a guide to find defect-free half-Heusler semiconductors. Other electron counts such as 19-electron NbCoSb can also be expected to be stable as n-type metals, perhaps with cation vacancy defects to reduce the electron count.« less

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

NASA Astrophysics Data System (ADS)

Choudhary, Mukesh K.; Ravindran, P.

2018-05-01

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

B2+L2{sub 1} ordering in Co{sub 2}MnAl Heusler alloy

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

Vinesh, A., E-mail: attatappa85@gmail.com; Sudheesh, V. D.; Lakshmi, N.

Magnetic and structural properties of B2 ordered Co{sub 2}MnAl Heusler alloy have been studied by X-ray diffraction and DC magnetization techniques. X-ray diffractogram shows the structure is of B2 type with preferential site disorder between Mn and Al atoms and presence of a small L2{sub 1} phase. DC magnetization studies at low temperature establish that the antiferromagnetic nature arises mainly due to the antiparallel coupling of spin moments of 3d electrons of Co with Mn atoms. Curie temperature (T{sub c}) is 733 K which is close to T{sub c} of the L2{sub 1} phase.

Surface thermodynamic stability, electronic and magnetic properties in various (001) surfaces of Zr2CoSn Heusler alloy

NASA Astrophysics Data System (ADS)

Yang, Yan; Feng, Zhong-Ying; Zhang, Jian-Min

2018-05-01

The spin-polarized first-principles are used to study the surface thermodynamic stability, electronic and magnetic properties in various (001) surfaces of Zr2CoSn Heusler alloy, and the bulk Zr2CoSn Heusler alloy are also discussed to make comparison. The conduction band minimum (CBM) of half-metallic (HM) bulk Zr2CoSn alloy is contributed by ZrA, ZrB and Co atoms, while the valence band maximum (VBM) is contributed by ZrB and Co atoms. The SnSn termination is the most stable surface with the highest spin polarizations P = 77.1% among the CoCo, ZrCo, ZrZr, ZrSn and SnSn terminations of the Zr2CoSn (001) surface. In the SnSn termination of the Zr2CoSn (001) surface, the atomic partial density of states (APDOS) of atoms in the surface, subsurface and third layers are much influenced by the surface effect and the total magnetic moment (TMM) is mainly contributed by the atomic magnetic moments of atoms in fourth to ninth layers.

Band structure of the quaternary Heusler alloys ScMnFeSn and ScFeCoAl

NASA Astrophysics Data System (ADS)

Shanthi, N.; Teja, Y. N.; Shaji, Shephine M.; Hosamani, Shashikala; Divya, H. S.

2018-04-01

In our quest for materials with specific applications, a theoretical study plays an important role in predicting the properties of compounds. Heusler alloys or compounds are the most studied in this context. More recently, a lot of quaternary Heusler compounds are investigated for potential applications in fields like Spintronics. We report here our preliminary study of the alloys ScMnFeSn and ScFeCoAl, using the ab-initio linear muffin-tin orbital method within the atomic sphere approximation (LMTO-ASA). The alloy ScMnFeSn shows perfect half-metallicity, namely, one of the spins shows a metallic behaviour and the other spin shows semi-conducting behaviour. Such materials find application in devices such as the spin-transfer torque random access memory (STT-MRAM). In addition, the alloy ScMnFeSn is found to have an integral magnetic moment of 4 µB, as predicted by the Slater-Pauling rule. The alloy ScFeCoAl does not show half-metallicity.

Unconventional superconductivity and surface pairing symmetry in half-Heusler compounds

NASA Astrophysics Data System (ADS)

Wang, Qing-Ze; Yu, Jiabin; Liu, Chao-Xing

2018-06-01

Signatures of nodal line/point superconductivity [Kim et al., Sci. Adv. 4, eaao4513 (2018), 10.1126/sciadv.aao4513; Brydon et al., Phys. Rev. Lett. 116, 177001 (2016), 10.1103/PhysRevLett.116.177001] have been observed in half-Heusler compounds, such as LnPtBi (Ln = Y, Lu). Topologically nontrivial band structures, as well as topological surface states, have also been confirmed by angular-resolved photoemission spectroscopy in these compounds [Liu et al., Nat. Commun. 7, 12924 (2016), 10.1038/ncomms12924]. In this paper, we present a systematical classification of possible gap functions of bulk states and surface states in half-Heusler compounds and the corresponding topological properties based on the representations of crystalline symmetry group. Different from all the previous studies based on the four band Luttinger model, our study starts with the six-band Kane model, which involves both four p-orbital type of Γ8 bands and two s-orbital type of Γ6 bands. Although the Γ6 bands are away from the Fermi energy, our results reveal the importance of topological surface states, which originate from the band inversion between Γ6 and Γ8 bands, in determining surface properties of these compounds in the superconducting regime by combining topological bulk state picture and nontrivial surface state picture.

Growth and Electronic Structure of Heusler Compounds for Use in Electron Spin Based Devices

NASA Astrophysics Data System (ADS)

Patel, Sahil Jaykumar

Spintronic devices, where information is carried by the quantum spin state of the electron instead of purely its charge, have gained considerable interest for their use in future computing technologies. For optimal performance, a pure spin current, where all electrons have aligned spins, must be generated and transmitted across many interfaces and through many types of materials. While conventional spin sources have historically been elemental ferromagnets, like Fe or Co, these materials pro duce only partially spin polarized currents. To increase the spin polarization of the current, materials like half-metallic ferromagnets, where there is a gap in the minority spin density of states around the Fermi level, or topological insulators, where the current transport is dominated by spin-locked surface states, show promise. A class of materials called Heusler compounds, with electronic structures that range from normal metals, to half metallic ferromagnets, semiconductors, superconductors and even topological insulators, interfaces well with existing device technologies, and through the use of molecular beam epitaxy (MBE) high quality heterostructures and films can be grown. This dissertation examines the electronic structure of surfaces and interfaces of both topological insulator (PtLuSb-- and PtLuBi--) and half-metallic ferromagnet (Co2MnSi-- and Co2FeSi--) III-V semiconductor heterostructures. PtLuSb and PtLuBi growth by MBE was demonstrated on Alx In1--xSb (001) ternaries. PtLuSb (001) surfaces were observed to reconstruct with either (1x3) or c(2x2) unit cells depending on Sb overpressure and substrate temperature. viii The electronic structure of these films was studied by scanning tunneling microscopy/spectroscopy (STM/STS) and photoemission spectroscopy. STS measurements as well as angle resolved photoemission spectropscopy (ARPES) suggest that PtLuSb has a zero-gap or semimetallic band structure. Additionally, the observation of linearly dispersing surface

Transport properties of Co2CrAl Heusler alloy films

NASA Astrophysics Data System (ADS)

Kudryavtsev, Y. V.; Lee, Y. P.; Yoo, Y. J.; Seo, M. S.; Kim, J. M.; Hwang, J. S.; Dubowik, J.; Kim, K. W.; Choi, E. H.; Prokhnenko, O.

2012-01-01

The effect of atomic disorder on the electron transport and the magnetoresistance (MR) of Co2CrAl Heusler alloy (HA) films has been investigated. We show that Co2CrAl films with L21 order exhibit a negative value for the temperature coefficient of resistivity (TCR) in a temperature range of 10 < T < 290 K, and the temperature dependence of electric conductivity varies as T 3/2 similarly to that of the zero-gap semiconductors. The atomic or the site disorder on the way of L21 → B2 → A2 → amorphous state in Co2CrAl HA films causes the deviation from this dependence: reduction in the absolute value of TCR as well as decrease in the resistivity down to ϱ( T = 293 K) ˜ 200 μΩ cm in comparison to ϱ( T = 293 K) ˜ 230 μΩ cm typical for the Co2CrAl films with L21 order. The magnetic-field dependence of MR of the Co2CrAl films with L21 order is determined by two competing contributions: a positive Lorentz scattering and a negative s-d scattering. The atomic disorder in Co2CrAl films drastically changes MR behavior due to its strong influence on the magnetic properties.

Enhancement of thermoelectric properties in the Nb–Co–Sn half-Heusler/Heusler system through spontaneous inclusion of a coherent second phase

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

Buffon, Malinda L. C., E-mail: mandibuffon@mrl.ucsb.edu; Verma, Nisha; Lamontagne, Leo

Half-Heusler XYZ compounds with an 18 valence electron count are promising thermoelectric materials, being thermally and chemically stable, deriving from relatively earth-abundant components, and possessing appropriate electrical transport properties. The typical drawback with this family of compounds is their high thermal conductivity. A strategy for reducing thermal conductivity is through the inclusion of secondary phases designed to minimize negative impact on other properties. Here, we achieve this through the addition of excess Co to half-Heusler NbCoSn, which introduces precipitates of a semi-coherent NbCo{sub 2}Sn Heusler phase. A series of NbCo{sub 1+x}Sn materials are characterized here using X-ray and neutron diffractionmore » studies and electron microscopy. Electrical and thermal transport measurements and electronic structure calculations are used to understand property evolution. We find that annealing has an important role to play in determining antisite ordering and properties. Antisite disorder in the as-prepared samples improves thermoelectric performance through the reduction of thermal conductivity, but annealing during the measurement degrades properties to resemble those of the annealed samples. Similar to the more widely studied TiNi{sub 1+x}Sn system, Co addition to the NbCoSn phase results in improved thermoelectric performance through a decrease in thermal conductivity which results in a 20% improvement in the thermoelectric figure of merit, zT.« less

Tuning the magnetocaloric response in half-Heusler/Heusler MnNi1 +xSb solid solutions

NASA Astrophysics Data System (ADS)

Levin, Emily E.; Bocarsly, Joshua D.; Wyckoff, Kira E.; Pollock, Tresa M.; Seshadri, Ram

2017-12-01

Materials with a large magnetocaloric response are associated with a temperature change upon the application of a magnetic field and are of interest for applications in magnetic refrigeration and thermomagnetic power generation. The usual metric of this response is the gravimetric isothermal entropy change Δ SM . The use of a simple proxy for the Δ SM that is based on density functional theory (DFT) calculations of the magnetic electronic structure suggests that half-Heusler MnNiSb should be a better magnetocaloric than the corresponding Heusler compound MnNi2Sb . Guided by this observation, we present a study of MnNi1 +xSb (x =0 , 0.25, 0.5, 0.75, and 1.0) to evaluate relevant structural and magnetic properties. DFT stability calculations suggest that the addition of Ni takes place at a symmetrically distinct Ni site in the half-Heusler structure and support the observation using synchrotron x-ray diffraction of a homogeneous solid solution between the half-Heusler and Heusler end members. There is a maximum in the saturation magnetization at x =0.5 and the Curie temperature systematically decreases with increasing x . Δ SM for a maximum magnetic field change of Δ H =5 T monotonically decreases in magnitude from -2.93 J kg-1K-1 in the half-Heusler to -1.35 J kg-1K-1 in the Heusler compound. The concurrent broadening of the magnetic transition results in a maximum in the refrigerant capacity at x =0.75 . The Curie temperature of this system is highly tunable between 350 K and 750 K, making it ideal for low grade waste heat recovery via thermomagnetic power generation. The increase in Δ SM with decreasing x may be extendable to other MnNi2Z Heusler systems that are currently under investigation for use in magnetocaloric refrigeration applications.

The electronic and magnetic properties of quaternary Heusler alloy CoFeMnGe

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

Seema, K.

2016-05-23

We present study of quaternary Heusler alloy CoFeMnGe using density functional theory. The compound is half-metallic with half-metallic gap of 0.13 eV. The total magnetic moment of this compound is 3.96 μ{sub B} which is in close agreement with Slater-Pauling rule. The effect of lattice compression and expansion shows the robustness of half-metallicity. A large value of half-metallic gap and 100% spin-polarization makes this material interesting for spin dependent applications.

Effect of film thickness on soft magnetic behavior of Fe2CoSi Heusler alloy for spin transfer torque device applications

NASA Astrophysics Data System (ADS)

Asvini, V.; Saravanan, G.; Kalaiezhily, R. K.; Raja, M. Manivel; Ravichandran, K.

2018-04-01

Fe2CoSi based Heusler alloy thin films were deposited on Si (111) wafer (substrate) of varying thickness using ultra high vacuum DC magnetron sputtering. The structural behavior was observed and found to be hold the L21 structure. The deposited thin films were characterized magnetic properties using vibrating sample magnetometer; the result shows a very high saturated magnetization (Ms), lowest coercivity (Hc), high curie transition temperature (Tc) and low hysteresis loss. Thin film thickness of 75 nm Fe2CoSi sample maintained at substrate temperature 450°C shows the lowest coercivity (Hc=7 Oe). In general, Fe2CoSi Heusler alloys curie transition temperature is very high, due to strong exchange interaction between the Fe and Co atoms. The substrate temperature was kept constant at 450°C for varying thickness (e.g. 5, 20, 50, 75 and 100 nm) of thin film sample. The 75 nm thickness thin film sample shows well crystallanity and good magnetic properties, further squareness ratio in B-H loop increases with the increase in film thickness.

Spin wave propagation detected over 100 μm in half-metallic Heusler alloy Co2MnSi

NASA Astrophysics Data System (ADS)

Stückler, Tobias; Liu, Chuanpu; Yu, Haiming; Heimbach, Florian; Chen, Jilei; Hu, Junfeng; Tu, Sa; Alam, Md. Shah; Zhang, Jianyu; Zhang, Youguang; Farrell, Ian L.; Emeny, Chrissy; Granville, Simon; Liao, Zhi-Min; Yu, Dapeng; Zhao, Weisheng

2018-03-01

The field of magnon spintronics offers a charge current free way of information transportation by using spin waves (SWs). Compared to forward volume spin waves for example, Damon-Eshbach (DE) SWs need a relatively weak external magnetic field which is suitable for small spintronic devices. In this work we study DE SWs in Co2MnSi, a half-metallic Heusler alloy with significant potential for magnonics. Thin films have been produced by pulsed laser deposition. Integrated coplanar waveguide (CPW) antennas with different distances between emitter and detection antenna have been prepared on a Co2MnSi film. We used a vector network analyzer to measure spin wave reflection and transmission. We observe spin wave propagation up to 100 μm, a new record for half-metallic Heusler thin films.

Titanium nitride as a seed layer for Heusler compounds

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

Niesen, Alessia, E-mail: aniesen@physik.uni-bielefeld.de; Glas, Manuel; Ludwig, Jana

Titanium nitride (TiN) shows low resistivity at room temperature (27 μΩ cm), high thermal stability and thus has the potential to serve as seed layer in magnetic tunnel junctions. High quality TiN thin films with regard to the crystallographic and electrical properties were grown and characterized by x-ray diffraction and 4-terminal transport measurements. Element specific x-ray absorption spectroscopy revealed pure TiN inside the thin films. To investigate the influence of a TiN seed layer on a ferro(i)magnetic bottom electrode in magnetic tunnel junctions, an out-of-plane magnetized Mn{sub 2.45}Ga as well as in- and out-of-plane magnetized Co{sub 2}FeAl thin films were depositedmore » on a TiN buffer, respectively. The magnetic properties were investigated using a superconducting quantum interference device and anomalous Hall effect for Mn{sub 2.45}Ga. Magneto optical Kerr effect measurements were carried out to investigate the magnetic properties of Co{sub 2}FeAl. TiN buffered Mn{sub 2.45}Ga thin films showed higher coercivity and squareness ratio compared to unbuffered samples. The Heusler compound Co{sub 2}FeAl showed already good crystallinity when grown at room temperature on a TiN seed-layer.« less

Thermodynamic Properties of Heusler Fe2-x C ox M n S i

NASA Astrophysics Data System (ADS)

Ito, Masakazu; Furuta, Tatsuya; Kai, Keita; Taira, Atsushi; Onda, Keijiro; Shigeta, Iduru; Hiroi, Masahiko

2017-04-01

We investigated the thermodynamic properties of Heusler compounds Fe2-x C ox m n S i (0.00 ≤ x ≤ 2.00). The specific heats CP(T) for compounds with x ≤ 0.1 exhibit a λ-type anomaly arising from spin rearrangements at TR. With increasing x, TR decreases linearly and vanishes at x ∼ 0.169 . The magnetic entropy, STR, derived from the magnetic specific heat, Cm(T), released at TR decreases by increasing x. This means the canting angle of spins from the [111] direction decreases by the substitution of Fe atoms with Co atoms, based on the magnetic structure model of Fe2MnSi proposed by Miles et al. For compounds with 0.5 ≤ x , CP(T) in the low-T range can be reproduced by Debye T3 law. The electronic specific heat coefficient decreases monotonically with x.

Rational design of new materials for spintronics: Co2FeZ (Z=Al, Ga, Si, Ge)

PubMed Central

Balke, Benjamin; Wurmehl, Sabine; Fecher, Gerhard H; Felser, Claudia; Kübler, Jürgen

2008-01-01

Spintronic is a multidisciplinary field and a new research area. New materials must be found for satisfying the different types of demands. The search for stable half-metallic ferromagnets and ferromagnetic semiconductors with Curie temperatures higher than room temperature is still a challenge for solid state scientists. A general understanding of how structures are related to properties is a necessary prerequisite for material design. Computational simulations are an important tool for a rational design of new materials. The new developments in this new field are reported from the point of view of material scientists. The development of magnetic Heusler compounds specifically designed as material for spintronic applications has made tremendous progress in the very recent past. Heusler compounds can be made as half-metals, showing a high spin polarization of the conduction electrons of up to 100% in magnetic tunnel junctions. High Curie temperatures were found in Co2-based Heusler compounds with values up to 1120 K in Co2FeSi. The latest results at the time of writing are a tunnelling magnet resistance (TMR) device made from the Co2FeAl0.5Si0.5 Heusler compound and working at room temperature with a (TMR) effect higher than 200%. Good interfaces and a well-ordered compound are the precondition to realize the predicted half-metallic properties. The series Co2FeAl1- xSix is found to exhibit half-metallic ferromagnetism over a broad range, and it is shown that electron doping stabilizes the gap in the minority states for x=0.5. This might be a reason for the exceptional temperature behaviour of Co2FeAl0.5Si0.5 TMR devices. Using x-ray diffraction (XRD), it was shown conclusively that Co2FeAl crystallizes in the B2 structure whereas Co2FeSi crystallizes in the L21 structure. For the compounds Co2FeGa or Co2FeGe, with Curie temperatures expected higher than 1000 K, the standard XRD technique using laboratory sources cannot be used to easily distinguish between the two

Energy gap formation mechanism through the interference phenomena of electrons in face-centered cubic elements and compounds with the emphasis on half-Heusler and Heusler compounds

NASA Astrophysics Data System (ADS)

Mizutani, U.; Sato, H.

2018-05-01

Many face-centred cubic elements and compounds with the number of atoms per unit cell N equal to 8, 12 and 16 are known to be stabilised by forming either a band gap or a pseudogap at the Fermi level. They are conveniently expressed as cF8, cF12 and cF16, respectively, in the Pearson symbol. From the cF8 family, we worked on three tetravalent elements C (diamond), Si and Ge, SZn-type AsGa compound and NaCl-type compounds like BiLu, AsSc, etc. From the cF12 family, more than 80 compounds were selected, with a particular emphasis on ABC- and half-Heusler-type ternary equiatomic compounds. Among cF16 compounds, both the Heusler compounds ABC2 and Zintl compounds were studied. We revealed that, regardless of whether or not the transition metal (TM) and/or rare-earth (RE) elements are involved as constituent elements, the energy gap formation mechanism for cF8, cF12 and cF16 compounds can be universally discussed in terms of interference phenomenon of itinerant electrons with set of reciprocal lattice planes with ? = 8, 11 and 12, where ? refers to square of the critical reciprocal of lattice vector of an fcc lattice. The number of itinerant electrons per unit cell, e/uc, for all these band gap/pseudogap-bearing compounds is found to fall on a universal line called "3/2-power law" when plotted against ? on a logarithmic scale. This proves the validity of the fulfilment of the interference condition ? in conformity with other pseudogap compounds with different crystal symmetries and different sizes of the unit cell reported in literature.

Magnetic and magnetocaloric properties of Co2-xFexVGa Heusler alloys

NASA Astrophysics Data System (ADS)

Schroeder, K.; Waybright, J.; Kharel, P.; Zhang, W.; Valloppilly, S.; Herran, J.; Lukashev, P.; Huh, Y.; Skomski, R.; Sellmyer, D. J.

2018-05-01

The magnetic and magnetocaloric properties of iron-substituted Co2VGa alloys, Co2-xFexVGa (x = 0, 0.1, 0.15, 0.2, 0.3), were investigated. The Fe-substituted samples, prepared by arc melting, melt spinning, and annealing, crystallized in the L21 Heusler structure, without any secondary phases. The Curie temperature and high-field magnetization at 50 K decreased from 345 K and 44 emu/g (1.90 μB/f.u.) for Co2VGa to 275 K and 39 emu/g (1.66 μB/f.u.) for Co1.7Fe0.3VGa, respectively, but the maximum entropy change remained almost insensitive to Fe concentration for x ≤ 0.2, the highest value being 3.3 J/kgK at 7 T for Co1.85Fe0.15VGa. First-principle calculations show that Co2VGa retains its half-metallic band structure until at least 30% of the cobalt atoms are replaced by Fe atoms. The wide operating temperature window near room temperature and the lack of thermal and magnetic hysteresis are the interesting features of these materials for application in room-temperature magnetic refrigeration.

Engineering half-Heusler thermoelectric materials using Zintl chemistry

NASA Astrophysics Data System (ADS)

Zeier, Wolfgang G.; Schmitt, Jennifer; Hautier, Geoffroy; Aydemir, Umut; Gibbs, Zachary M.; Felser, Claudia; Snyder, G. Jeffrey

2016-06-01

Half-Heusler compounds based on XNiSn and XCoSb (X = Ti, Zr or Hf) have rapidly become important thermoelectric materials for converting waste heat into electricity. In this Review, we provide an overview on the electronic properties of half-Heusler compounds in an attempt to understand their basic structural chemistry and physical properties, and to guide their further development. Half-Heusler compounds can exhibit semiconducting transport behaviour even though they are described as ‘intermetallic’ compounds. Therefore, it is most useful to consider these systems as rigid-band semiconductors within the framework of Zintl (or valence-precise) compounds. These considerations aid our understanding of their properties, such as the bandgap and low hole mobility because of interstitial Ni defects in XNiSn. Understanding the structural and bonding characteristics, including the presence of defects, will help to develop different strategies to improve and design better half-Heusler thermoelectric materials.

Martensitic transformation and phase diagram in ternary Co-V-Ga Heusler alloys

NASA Astrophysics Data System (ADS)

Xu, Xiao; Nagashima, Akihide; Nagasako, Makoto; Omori, Toshihiro; Kanomata, Takeshi; Kainuma, Ryosuke

2017-03-01

We report the martensitic transformation behavior in Co-V-Ga Heusler alloys. Thermoanalysis and thermomagnetization measurements were conducted to observe the martensitic transformation. By using a transmission electron microscope and an in situ X-ray diffractometer, martensitic transformation was found to occur from the L21 Heusler parent phase to the D022 martensite phase. Phase diagrams were determined for two pseudo-binary sections where martensitic transformation was detected. Magnetic properties, including the Curie temperatures and spontaneous magnetization of the parent phase, were also investigated. The magnetic properties showing behaviors different from those of NiMn-based alloys were found.

Thermodynamic properties of Heusler Fe2VSi

NASA Astrophysics Data System (ADS)

Ito, Masakazu; Kai, Keita; Furuta, Tatsuya; Manaka, Hirotaka; Terada, Norio; Hiroi, Masahiko; Kondo, Akihiro; Kindo, Koichi

2018-05-01

We investigated temperature, T, dependence of magnetization, M(T), electrical resistivity, ρ(T), and specific heat, Cp(T), for the Heusler compound Fe2VSi. M(T) shows anomalies at TN1 ˜ 115 K and at TN2 ˜ 35 K. The anomaly at TN1 is caused by the magnetic transition with a crystal structural change. On the other hand, ρ(T) and Cp(T) show only anomaly at TN1, and no trace of anomaly at TN2 is observed. Because of the irreversibility of M(T), which is the characteristic of spin-glass freezing, appears below TN2, a spin-glass freezing may occur at TN2. From the analogy of the Heusler compound (Fe1-xVx ) 3Si with the cubic D03 crystal structure, (0 ≤ x ≤ 0.2), we suggested that the atomic disorder of V site by the Fe atoms gives rise to the magnetic frustration. This could be cause for the spin-glass freezing. By the Clausius-Clapeyron relation, pressure, P, derivative of TN1, (d/TN 1 d P ), is estimated to be ˜-10 K/Gpa.

DFT investigations on mechanical stability, electronic structure and magnetism in Co2TaZ (Z = Al, Ga, In) heusler alloys

NASA Astrophysics Data System (ADS)

Khandy, Shakeel Ahmad; Gupta, Dinesh C.

2017-12-01

Ferromagnetic Heusler compounds have vast and imminent applications for novel devices, smart materials thanks to density functional theory (DFT) based simulations, which have scored out a new approach to study these materials. We forecast the structural stability of Co2TaZ alloys on the basis of total energy calculations and mechanical stability criteria. The elastic constants, robust spin-polarized ferromagnetism and electron densities in these half-metallic alloys are also discussed. The observed structural aspects calculated to predict the stability and equilibrium lattice parameters agree well with the experimental results. The elastic parameters like elastic constants, bulk, Young’s and shear moduli, poison’s and Pugh ratios, melting temperatures, etc have been put together to establish their mechanical properties. The elaborated electronic band structures along with indirect band gaps and spin polarization favour the application of these materials in spintronics and memory device technology.

Perpendicular magnetic anisotropy in Mn2CoAl thin film

NASA Astrophysics Data System (ADS)

Sun, N. Y.; Zhang, Y. Q.; Fu, H. R.; Che, W. R.; You, C. Y.; Shan, R.

2016-01-01

Heusler compound Mn2CoAl (MCA) is attracting more attentions due to many novel properties, such as high resistance, semiconducting behavior and suggestion as a spin-gapless material with a low magnetic moment. In this work, Mn2CoAl epitaxial thin film was prepared on MgO(100) substrate by magnetron sputtering. The transport property of the film exhibits a semiconducting-like behavior. Moreover, our research reveals that perpendicular magnetic anisotropy (PMA) can be induced in very thin Mn2CoAl films resulting from Mn-O and Co-O bonding at Mn2CoAl/MgO interface, which coincides with a recent theoretical prediction. PMA and low saturation magnetic moment could lead to large spin-transfer torque with low current density in principle, and thus our work may bring some unanticipated Heusler compounds into spintronics topics such as the domain wall motion and the current-induced magnetization reversal.

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.

High performance p-type half-Heusler thermoelectric materials

NASA Astrophysics Data System (ADS)

Yu, Junjie; Xia, Kaiyang; Zhao, Xinbing; Zhu, Tiejun

2018-03-01

Half-Heusler compounds, which possess robust mechanical strength, good high temperature thermal stability and multifaceted physical properties, have been verified as a class of promising thermoelectric materials. During the last two decades, great progress has been made in half-Heusler thermoelectrics. In this review, we summarize some representative work of p-type half-Heusler materials, the thermoelectric performance of which has been remarkably enhanced in recent years. We introduce the features of the crystal and electronic structures of half-Heusler compounds, and successful strategies for optimizing electrical and thermal transport in the p-type RFeSb (R  =  V, Nb, Ta) and MCoSb (M  =  Ti, Zr, Hf) based systems, including band engineering, the formation of solid solutions and hierarchical phonon scattering. The outlook for future research directions of half-Heusler thermoelectrics is also presented.

Electronic, phonon and superconducting properties of LaPtBi half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Sanyal, Sankar P.

2018-05-01

In the framework of density functional theory based on plane wave pseudopotential method and linear response technique, we have studied the electronic, phonon and superconducting properties of LaPtBi half-Heusler compound. The electronic band structure and density of states show that it is gapless semiconductor which is consistent with previous results. The positive phonon frequencies confirm the stability of this compound in cubic MgAgAs phase. Superconductivity is studied in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ). The value of electron-phonon coupling parameter is found to be 0.41 and the superconducting transition temperature is calculated to be 0.76 K, in excellent agreement with the experimentally reported values.

Thermoelectric and Structural Properties of Zr-/Hf-Based Half-Heusler Compounds Produced at a Large Scale

NASA Astrophysics Data System (ADS)

Zillmann, D.; Waag, A.; Peiner, E.; Feyand, M.-H.; Wolyniec, A.

2018-02-01

The half-Heusler (HH) systems are promising candidates for thermoelectric (TE) applications since they have shown high figures of merit ( zT) of ˜ 1, which are directly related to the energy conversion efficiency. To use HH compounds for TE devices, the materials must be phase-stable at operating temperatures up to 600°C. Currently, only a few HH compositions are available in large quantities. Hence, we focus on the TE and structural properties of three commercially available Zr-/Hf-based HH compounds in this publication. In particular, we evaluate the thermal conductivities and the figures of merit and critically discuss uncertainties and propagation error in the measurements. We find thermal conductivities of less than 6.0 W K^{-1}m^{-1} for all investigated materials and notably high figures of merit of 0.93 and 0.60 for n- and p-type compounds, respectively, at 600°C. Additionally, our investigations reveal that the grain structures of all materials also contain secondary phases like HfO2, Sn-Ni and Ti-Zr-Sn rich phases while an additional SnO_2 phase was found following several hours of harsh heat treatment at 800°C.

Magnetism and electronic structure of CoFeCrX (X = Si, Ge) Heusler alloys

NASA Astrophysics Data System (ADS)

Jin, Y.; Kharel, P.; Lukashev, P.; Valloppilly, S.; Staten, B.; Herran, J.; Tutic, I.; Mitrakumar, M.; Bhusal, B.; O'Connell, A.; Yang, K.; Huh, Y.; Skomski, R.; Sellmyer, D. J.

2016-08-01

The structural, electronic, and magnetic properties of CoFeCrX (X = Si, Ge) Heusler alloys have been investigated. Experimentally, the alloys were synthesized in the cubic L21 structure with small disorder. The cubic phase of CoFeCrSi was found to be highly stable against heat treatment, but CoFeCrGe disintegrated into other new compounds when the temperature reached 402 °C (675 K). Although the first-principle calculation predicted the possibility of tetragonal phase in CoFeCrGe, the tetragonal phase could not be stabilized experimentally. Both CoFeCrSi and CoFeCrGe compounds showed ferrimagnetic spin order at room temperature and have Curie temperatures (TC) significantly above room temperature. The measured TC for CoFeCrSi is 790 K but that of CoFeCrGe could not be measured due to its dissociation into new compounds at 675 K. The saturation magnetizations of CoFeCrSi and CoFeCrGe are 2.82 μB/f.u. and 2.78 μB/f.u., respectively, which are close to the theoretically predicted value of 3 μB/f.u. for their half-metallic phases. The calculated band gaps for CoFeCrSi and CoFeCrGe are, respectively, 1 eV and 0.5 eV. These materials have potential for spintronic device applications, as they exhibit half-metallic electronic structures with large band gaps, and Curie temperatures significantly above room temperature.

Modeling of full-Heusler alloys within tight-binding approximation: Case study of Fe2MnAl

NASA Astrophysics Data System (ADS)

Azhar, A.; Majidi, M. A.; Nanto, D.

2017-07-01

Heusler alloys have been known for about a century, and predictions of magnetic moment values using Slater-Pauling rule have been successful for many such materials. However, such a simple counting rule has been found not to always work for all Heusler alloys. For instance, Fe2CuAl has been found to have magnetic moment of 3.30 µB per formula unit although the Slater-Pauling rule suggests the value of 2 µB. On the other hand, a recent experiment shows that a non-stoichiometric Heusler compound Fe2Mn0.5Cu0.5Al possesses magnetic moment of 4 µB, closer to the Slater-Pauling prediction for the stoichiometric compound. Such discrepancies signify that the theory to predict the magnetic moment of Heusler alloys in general is still far from being complete. Motivated by this issue, we propose to do a theoretical study on a full-Heusler alloy Fe2MnAl to understand the formation of magnetic moment microscopically. We model the system by constructing a density-functional-theory-based tight-binding Hamiltonian and incorporating Hubbard repulsive as well as spin-spin interactions for the electrons occupying the d-orbitals. Then, we solve the model using Green's function approach, and treat the interaction terms within the mean-field approximation. At this stage, we aim to formulate the computational algorithm for the overall calculation process. Our final goal is to compute the total magnetic moment per unit cell of this system and compare it with the experimental data.

Perpendicular magnetic anisotropy in Mn{sub 2}CoAl thin film

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

Sun, N. Y.; Zhang, Y. Q.; Che, W. R.

Heusler compound Mn{sub 2}CoAl (MCA) is attracting more attentions due to many novel properties, such as high resistance, semiconducting behavior and suggestion as a spin-gapless material with a low magnetic moment. In this work, Mn{sub 2}CoAl epitaxial thin film was prepared on MgO(100) substrate by magnetron sputtering. The transport property of the film exhibits a semiconducting-like behavior. Moreover, our research reveals that perpendicular magnetic anisotropy (PMA) can be induced in very thin Mn{sub 2}CoAl films resulting from Mn-O and Co-O bonding at Mn{sub 2}CoAl/MgO interface, which coincides with a recent theoretical prediction. PMA and low saturation magnetic moment could leadmore » to large spin-transfer torque with low current density in principle, and thus our work may bring some unanticipated Heusler compounds into spintronics topics such as the domain wall motion and the current-induced magnetization reversal.« less

Observation of unusual topological surface states in half-Heusler compounds LnPtBi (Ln=Lu, Y)

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

Liu, Z. K.; Yang, L. X.; Wu, S. -C.

Topological quantum materials represent a new class of matter with both exotic physical phenomena and novel application potentials. Many Heusler compounds, which exhibit rich emergent properties such as unusual magnetism, superconductivity and heavy fermion behaviour, have been predicted to host non-trivial topological electronic structures. The coexistence of topological order and other unusual properties makes Heusler materials ideal platform to search for new topological quantum phases (such as quantum anomalous Hall insulator and topological superconductor). By carrying out angle-resolved photoemission spectroscopy and ab initio calculations on rare-earth half-Heusler compounds LnPtBi (Ln=Lu, Y), we directly observe the unusual topological surface states onmore » these materials, establishing them as first members with non-trivial topological electronic structure in this class of materials. Moreover, as LnPtBi compounds are non-centrosymmetric superconductors, our discovery further highlights them as promising candidates of topological superconductors.« less

Observation of unusual topological surface states in half-Heusler compounds LnPtBi (Ln=Lu, Y)

DOE PAGES

Liu, Z. K.; Yang, L. X.; Wu, S. -C.; ...

2016-09-27

Topological quantum materials represent a new class of matter with both exotic physical phenomena and novel application potentials. Many Heusler compounds, which exhibit rich emergent properties such as unusual magnetism, superconductivity and heavy fermion behaviour, have been predicted to host non-trivial topological electronic structures. The coexistence of topological order and other unusual properties makes Heusler materials ideal platform to search for new topological quantum phases (such as quantum anomalous Hall insulator and topological superconductor). By carrying out angle-resolved photoemission spectroscopy and ab initio calculations on rare-earth half-Heusler compounds LnPtBi (Ln=Lu, Y), we directly observe the unusual topological surface states onmore » these materials, establishing them as first members with non-trivial topological electronic structure in this class of materials. Moreover, as LnPtBi compounds are non-centrosymmetric superconductors, our discovery further highlights them as promising candidates of topological superconductors.« less

Fourfold symmetric anisotropic magnetoresistance in half-metallic Co2MnSi Heusler alloy thin films

NASA Astrophysics Data System (ADS)

Oogane, Mikihiko; McFadden, Anthony P.; Kota, Yohei; Brown-Heft, Tobias L.; Tsunoda, Masakiyo; Ando, Yasuo; Palmstrøm, Chris J.

2018-06-01

In this study, we systematically investigated the anisotropic magnetoresistance (AMR) effect in half-metallic Co2MnSi Heusler alloy films epitaxially grown by molecular beam epitaxy. The fourfold symmetric AMR was observed in the temperature range of 25–275 K. In addition, the films exhibited a marked change in twofold symmetric AMR below 100 K. This specific temperature dependence of the AMR effect in Co2MnSi films can be caused by the tetragonal crystal field because of the distortion of the lattice at low temperatures. The influence of tetragonal distortion on both the AMR effect and half-metallicity is also discussed by first-principles calculations.

Perovskite- and Heusler based materials for thermoelectric converters

NASA Astrophysics Data System (ADS)

Weidenkaff, Anke

2015-03-01

The broad application of thermoelectric converters in future energy technologies requires the development of active, stable, low cost and sustainable materials. Semiconductors based on perovskite and heusler structures show substantial potential for thermoelectric energy conversion processes. Their good performance can be explained based on their suitable band structure, adjusted charge carrier density, mass and mobility, limited phonon transport, electron filtering possibilities, strongly correlated electronic systems, etc. These properties are widely tuneable by following theoretical concepts and a deep composition-structure-property understanding to change the composition, structure and size of the crystallites in innovative scalable synthesis procedures. Improved thermoelectric materials are developed, synthesised and tested in diverse high temperature applications to improve the efficiency and energy density of the thermoelectric conversion process. The lecture will provide a summary on the field of advanced perovskite-type ceramics and Heusler compounds gaining importance for a large number of future energy technologies.

L2₁ and XA Ordering Competition in Hafnium-Based Full-Heusler Alloys Hf₂VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb).

PubMed

Wang, Xiaotian; Cheng, Zhenxiang; Wang, Wenhong

2017-10-20

For theoretical designing of full-Heusler based spintroinc materials, people have long believed in the so-called Site Preference Rule (SPR). Very recently, according to the SPR, there are several studies on XA-type Hafnium-based Heusler alloys X₂YZ, i.e., Hf₂VAl, Hf₂CoZ (Z = Ga, In) and Hf₂CrZ (Z = Al, Ga, In). In this work, a series of Hf₂-based Heusler alloys, Hf₂VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb), were selected as targets to study the site preferences of their atoms by first-principle calculations. It has been found that all of them are likely to exhibit the L2₁-type structure instead of the XA one. Furthermore, we reveal that the high values of spin-polarization of XA-type Hf₂VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb) alloys have dropped dramatically when they form the L2₁-type structure. Also, we prove that the electronic, magnetic, and physics nature of these alloys are quite different, depending on the L2₁-type or XA-type structures.

Growth and characterization of high crystalline quality Co2FeAlxSi1-x Heusler alloy films on MgAl2O4(001) substrates

NASA Astrophysics Data System (ADS)

Peters, Brian; Blum, Christian; Woodward, Patrick; Wurmehl, Sabine; Yang, Fengyuan

2013-03-01

A number of Heusler alloys have been predicted to be half-metallic and are thus ideal candidates for use in spintronics. Co2FeAlxSi1-x has been predicted and shown to have some of the highest Tc, saturation magnetization and lowest magnetic damping constant among Heusler half-metals. Here we outline the growth and characterization of the highest crystalline quality epitaxial Heusler films using a novel off-axis UHV sputtering technique. We grow these films onto a closely lattice matched MgAl2O4(001) substrate, without the need for a Cr-buffer layer or post annealing, as has been done previously. This eliminates the diffusion of Cr across the interface, thus improving the purity and crystallinity of the films at the interface. X-ray diffraction results demonstrate epitaxial films with distinct Laue oscillations and rocking curves of FWHM as low as 0.0035°, which demonstrates the highest crystalline quality for Heusler films reported to date. Magnetic measurements show highly square hysteresis loops with a remanence of 95-98%, near ideal saturation magnetization, very small coercivities - between 3-8 Oe, pronounced magnetocrystalline anisotropy. Department of Chemistry, The Ohio State University

Design of thermoelectrically highly efficient Heusler compounds using phase separations and nano-composites under an economic point of view

NASA Astrophysics Data System (ADS)

Balke, Benjamin

Half-Heusler (HH) compounds are one of the most promising candidates for thermoelectric materials for automotive and industrial waste heat recovery applications. In this talk, I will give an overview about our recent investigations of phase separations in HH thermoelectrics, focusing on the ternary system TiNiSn-ZrNiSn-HfNiSn. I will show how we adapted this knowledge to design a p-type HH compound which exhibits a ZT that is increased by 130% compared to the best published bulk p-type Heusler. I will also present how we used the phase separation to design thermoelectric highly efficient nano-composites of different single-phase materials. Since the price for Hafnium doubled within the last year, our research focused on the design of HH compounds without Hafnium. I will present a very recent calculation on ZT per Euro and efficiency per Euro for various materials followed by our latest very promising results for n-type Heusler compunds without Hafnium resulting in 20 times higher ZT/Euro values. These results strongly underline the importance of phase separations as a powerful tool for designing highly efficient materials for thermoelectric applications that fulfill the industrial demands for a thermoelectric converter. The author gratefully acknowledges financial support by the thermoHEUSLER2 Project (Project No. 19U15006F) of the German Federal Ministry of Economics and Technology (BMWi).

Effect of graphene tunnel barrier on Schottky barrier height of Heusler alloy Co2MnSi/graphene/n-Ge junction

NASA Astrophysics Data System (ADS)

Gui-fang, Li; Jing, Hu; Hui, Lv; Zhijun, Cui; Xiaowei, Hou; Shibin, Liu; Yongqian, Du

2016-02-01

We demonstrate that the insertion of a graphene tunnel barrier between Heusler alloy Co2MnSi and the germanium (Ge) channel modulates the Schottky barrier height and the resistance-area product of the spin diode. We confirm that the Fermi level is depinned and a reduction in the electron Schottky barrier height (SBH) occurs following the insertion of the graphene layer between Co2MnSi and Ge. The electron SBH is modulated in the 0.34 eV-0.61 eV range. Furthermore, the transport mechanism changes from rectifying to symmetric tunneling following the insertion. This behavior provides a pathway for highly efficient spin injection from a Heusler alloy into a Ge channel with high electron and hole mobility. Project supported by the National Natural Science Foundation of China (Grant No. 61504107) and the Fundamental Research Funds for the Central Universities, China (Grant Nos. 3102014JCQ01059 and 3102015ZY043).

Structural Disorder and Magnetism in the Spin-Gapless Semiconductor CoFeCrAl

DTIC Science & Technology

2016-08-24

of the Fe doped half-Heusler and Heusler compounds CoFexCrAl and Co2-xFexCrAl (x = 0, 0.25, 0.5, 0.75, 1.0), respectively, have been studied both...Oogane, A. Hirohata, and V. K. Lazarov, “The Effect of Cobalt -Sublattice Disorder on Spin Polarisation in Co2FexMn1−xSi Heusler Alloys,” Materials 7

μSR and NMR study of the superconducting Heusler compound YPd2Sn

NASA Astrophysics Data System (ADS)

Saadaoui, H.; Shiroka, T.; Amato, A.; Baines, C.; Luetkens, H.; Pomjakushina, E.; Pomjakushin, V.; Mesot, J.; Pikulski, M.; Morenzoni, E.

2013-09-01

We report on muon-spin rotation and relaxation (μSR) and 119Sn nuclear magnetic resonance (NMR) measurements to study the microscopic superconducting and magnetic properties of the Heusler compound with the highest superconducting transition temperature, YPd2Sn (Tc=5.4 K). Measurements in the vortex state provide the temperature dependence of the effective magnetic penetration depth λ(T) and the field dependence of the superconducting gap Δ(0). The results are consistent with a very dirty s-wave BCS superconductor with a gap Δ(0)=0.85(3) meV, λ(0)=212(1) nm, and a Ginzburg-Landau coherence length ξGL(0)≅23 nm. In spite of its very dirty character, the effective density of condensed charge carriers is high compared to that in the normal state. The μSR data in a broad range of applied fields are well reproduced by taking into account a field-related reduction of the effective superconducting gap. Zero-field μSR measurements, sensitive to the possible presence of very small magnetic moments, do not show any indications of magnetism in this compound.

Enhanced thermoelectric properties of n-type NbCoSn half-Heusler by improving phase purity

DOE PAGES

He, Ran; Huang, Lihong; Wang, Yumei; ...

2016-06-01

In this paper, we report the thermoelectric properties of NbCoSn-based n-type half-Heuslers (HHs) that were obtained through arc melting, ball milling, and hot pressing process. With 10% Sb substitution at the Sn site, we obtained enhanced n-type properties with a maximum power factor reaching ~35 μW cm -1 K -2 and figure of merit (ZT) value ~0.6 in NbCoSn 0.9Sb 0.1. The ZT is doubled compared to the previous report. In addition, the specific power cost ($ W -1) is decreased by ~68% comparing to HfNiSn-based n-type HH because of the elimination of Hf.

Robust tunability of magnetoresistance in half-Heusler R PtBi ( R = Gd , Dy, Tm, and Lu) compounds

DOE PAGES

Mun, Eundeok; Bud'ko, Sergey L.; Canfield, Paul C.

2016-03-15

We present the magnetic field dependencies of transport properties for RPtBi ( R = Gd, Dy, Tm, and Lu) half-Heusler compounds. Temperature- and field-dependent resistivity measurements of high-quality RPtBi single crystals reveal an unusually large, nonsaturating magnetoresistance (MR) up to 300 K under a moderate magnetic field of H = 140 kOe. At 300 K, the large MR effect decreases as the rare earth is traversed from Gd to Lu and the magnetic field dependence of MR shows a deviation from the conventional H2 behavior. The Hall coefficient ( RH) for R = Gd indicates a sign change around 120more » K, whereas RH curves for R = Dy, Tm, and Lu remain positive for all measured temperatures. At 300 K, the Hall resistivity reveals a deviation from the linear field dependence for all compounds. Thermoelectric power measurements on this family show strong temperature and magnetic field dependencies which are consistent with resistivity measurements. A highly enhanced thermoelectric power under applied magnetic field is observed as high as ~100 μV/K at 140 kOe. Furthermore, analysis of the transport data in this series reveals that the rare-earth-based half-Heusler compounds provide opportunities to tune MR effect through lanthanide contraction and to elucidate the mechanism of nontrivial MR.« less

Half-Heusler Alloys as Promising Thermoelectric Materials

NASA Astrophysics Data System (ADS)

Page, Alexander A.

This thesis describes Ph.D. research on the half-Heusler class of thermoelectric materials. Half-Heusler alloys are a versatile class of materials that have been studied for use in photovoltaics, phase change memory, and thermoelectric power generation. With respect to thermoelectric power generation, new approaches were recently developed in order to improve the thermoelectric figure of merit, ZT, of half-Heusler alloys. Two of the strategies discussed in this work are adding excess Ni within MNiSn (M = Ti, Zr, or Hf) compounds to form full-Heusler nanostructures and using isoelectronic substitution of Ti, Zr, and Hf in MNiSn compounds to create microscale grain boundaries. This work uses computational simulations based on density functional theory, combined with the cluster expansion method, to predict the stable phases of pseudo-binary and pseudo-ternary composition systems. Statistical mechanics methods were used to calculate temperature-composition phase diagrams that relate the equilibrium phases. It is shown that full-Heusler nanostructures are predicted to remain stable even at high temperatures, and the microscale grain boundaries observed in (Ti,Zr,Hf)NiSn materials are found to be thermodynamically unstable at equilibrium. A new strategy of combining MNiSn materials with ZrNiPb has also recently emerged, and theoretical and experimental work show that a solid solution of the two materials is stable.

Effects of Ga substitution on the structural and magnetic properties of half metallic Fe2MnSi Heusler compound

NASA Astrophysics Data System (ADS)

Pedro, S. S.; Caraballo Vivas, R. J.; Andrade, V. M.; Cruz, C.; Paixão, L. S.; Contreras, C.; Costa-Soares, T.; Caldeira, L.; Coelho, A. A.; Carvalho, A. Magnus G.; Rocco, D. L.; Reis, M. S.

2015-01-01

The so-called half-metallic magnets have been proposed as good candidates for spintronic applications due to the feature of exhibiting a hundred percent spin polarization at the Fermi level. Such materials follow the Slater-Pauling rule, which relates the magnetic moment with the valence electrons in the system. In this paper, we study the bulk polycrystalline half-metallic Fe2MnSi Heusler compound replacing Si by Ga to determine how the Ga addition changes the magnetic, the structural, and the half-metal properties of this compound. The material does not follow the Slater-Pauling rule, probably due to a minor structural disorder degree in the system, but a linear dependence on the magnetic transition temperature with the valence electron number points to the half-metallic behavior of this compound.

First-principles study of half-metallic properties in RbCaNZ (Z = O, S, and Se) quaternary Heusler compounds

NASA Astrophysics Data System (ADS)

Rezaei, S.; Ahmadian, F.

2018-06-01

On the basis of first principles calculations, the electronic structures and magnetic properties of quaternary Heusler alloys RbCaNZ (Z = O, S, and Se) were studied. The negative formation energies indicated that all these compounds were thermodynamically stable and thus may be experimentally synthesized at appropriate conditions in the future. The results showed that YI structure was the most favorable configuration among the three possible structures. All compounds were found to be half-metallic ferromagnets. The characteristic of energy bands and origin of half-metallicity were also verified. The total magnetic moments of RbCaNZ (Z = O, S, and Se) compounds were obtained 2μB per formula unit, which were in an agreement with Slater-Pauling rule (Mtot = 12 - Ztot). Half-metallicity was preserved at ranges of 5.06-8.36 Å, 5.96-8.81 Å, and 6.13-8.73 Å for RbCaNO, RbCaNS, and RbCaNSe compounds, respectively, which show that these quaternary Heusler compounds may be potential candidates in spintronic applications.

Lanthanide Contraction as a Design Factor for High-Performance Half-Heusler Thermoelectric Materials.

PubMed

Liu, Yintu; Fu, Chenguang; Xia, Kaiyang; Yu, Junjie; Zhao, Xinbing; Pan, Hongge; Felser, Claudia; Zhu, Tiejun

2018-06-25

Forming solid solutions, as an effective strategy to improve thermoelectric performance, has a dilemma that alloy scattering will reduce both the thermal conductivity and carrier mobility. Here, an intuitive way is proposed to decouple the opposite effects, that is, using lanthanide contraction as a design factor to select alloying atoms with large mass fluctuation but small radius difference from the host atoms. Typical half-Heusler alloys, n-type (Zr,Hf)NiSn and p-type (Nb,Ta)FeSb solid solutions, are taken as paradigms to attest the validity of this design strategy, which exhibit greatly suppressed lattice thermal conductivity and maintained carrier mobility. Furthermore, by considering lanthanide contraction, n-type (Zr,Hf)CoSb-based alloys with high zT of ≈1.0 are developed. These results highlight the significance of lanthanide contraction as a design factor in enhancing the thermoelectric performance and reveal the practical potential of (Zr,Hf)CoSb-based half-Heusler compounds due to the matched n-type and p-type thermoelectric performance. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Fabrication and magnetic properties of structure-tunable Co2FeGa-SiO2 Heusler nanocompounds

NASA Astrophysics Data System (ADS)

Xu, Yunli; Yang, Dongchao; Luo, Zhaochu; Wu, Fengyu; Chen, Cheng; Liu, Min; Yi, Lizhi; Piao, Hong-Guang; Yu, Guanghua

2018-05-01

Co2FeGa-SiO2 nanocompounds were chemically synthesized by using SBA-15 as template, which has the L21 Heusler phase. The reactants comprised CoCl2 . 6H2O, Fe(NO3)3 . 9H2O and Ga(NO3) . xH2O with the addition of SBA-15 with different contents. The structure and morphology of the product were controlled by modulating the ratio of reactants to templates. After high-temperature annealing under H2 atmosphere and the removal of the template, the Co2FeGa nanowires, which are of about 125˜200 nm length, 4˜7 nm width and the length-to-width ratio of about 30 were observed by transmission electron microscope. The structure and component of the nanowires were confirmed by selected area electron diffraction, X-ray diffraction and energy-dispersive X-ray spectroscopy, respectively. The magnetic test showed that the saturation magnetization (Ms) was 87.5 emu/g for the Co2FeGa nanowires, and the Curie temperature was higher than 380K. The effective anisotropy constant Keff=4.196 × 105 J/m3 was calculated using magnetization curve, which is below the value of bulk Co2FeGa 6.54 × 105 J/m3. The dynamic magnetic properties study performed by ferromagnetic resonance indicated that the Gilbert damping coefficient α were about 0.1944-0.0288 for different samples. The high damping coefficient makes the nanocomposites promising to be used as a microwave absorber in the GHz band.

Monocrystalline Heusler Co2FeSi alloy glass-coated microwires: Fabrication and magneto-structural characterization

NASA Astrophysics Data System (ADS)

Galdun, L.; Ryba, T.; Prida, V. M.; Zhukova, V.; Zhukov, A.; Diko, P.; Kavečanský, V.; Vargova, Z.; Varga, R.

2018-05-01

Large scale production of single crystalline phase of Heusler Co2FeSi alloy microwire is reported. The long microwire (∼1 km) with the metallic nucleus diameter of about 2 μm is characterized by well oriented monocrystalline structure (B2 phase, with the lattice parameter a = 5.615 Å). Moreover, the crystallographic direction [1 0 1] is parallel to the wire's axis along the entire length. Additionally, the wire is characterized by exhibiting a high Curie temperature (Tc > 800 K) and well-defined magnetic anisotropy mainly governed by shape. Electrical resistivity measurement reveals the exponential suppression of the electron-magnon scattering which provides strong evidence on the half-metallic behaviour of this material in the low temperature range.

Investigation of thermoelectricity in KScSn half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Acharya, Nikita; Sanyal, Sankar P.

2018-05-01

The electronic and transport properties of KScSn half-Heusler (HH) compound have been investigated using first-principles density functional theory and semi classical Boltzmann transport theory. The electronic band structure and density of states (total and partial) show semiconducting nature of KScSn with band gap 0.48 eV which agree well with previously reported results. The transport coefficient such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity and power factor as a function of chemical potential are evaluated. KScSn has high power factor for p-type doping and is a potential candidate for thermoelectric applications.

Robust fully-compensated ferrimagnetism and semiconductivity in inverse Heusler compounds: Ti2VZ (Z = P, As, Sb, Bi)

NASA Astrophysics Data System (ADS)

Zhang, Y. J.; Liu, Z. H.; Liu, G. D.; Ma, X. Q.; Cheng, Z. X.

2018-03-01

Compensated ferrimagnets, due to their zero net magnetization and potential for large spin-polarization, have been attracting more and more attention in the field of spintronics. We demonstrate potential candidate materials among the inverse Heusler compounds Ti2VZ (Z = P, As, Sb, Bi) by first principles calculations. It is found that these compounds with 18 valence electrons per unit cell have zero net magnetic moment with compensated sublattice magnetization, as anticipated by a variant of Slater-Pauling rule of Mt = NV - 18, where Mt is the total spin magnetic moment per formula unit and NV is the number of valence electrons per formula unit, and show semiconducting behavior in both spin channels with a moderate exchange splitting, as with ordinary ferromagnetic semiconductors. Furthermore, the fully compensated ferrimagnetism and semiconductivity are rather robust over a wide range of lattice contraction and expansion. Due to the above distinct advantages, these compounds will be promising candidates for spintronic applications.

Electronic structure, magnetism, and antisite disorder in CoFeCrGe and CoMnCrAl quaternary Heusler alloys

DOE PAGES

Enamullah, .; Venkateswara, Y.; Gupta, Sachin; ...

2015-12-10

In this study, we present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Magnetization measurement shows the saturation magnetization and transition temperature to be 3 μ B, 866 K and 0.9 μ B, 358 K for CFCG and CMCA respectively. The magnetization values agree fairly well with our theoretical results and also obey the Slater-Pauling rule, a prerequisite for half metallicity. A striking difference between the two systems is their structure; CFCG crystallizes in fully ordered Y-type structure while CMCA has L2 1 disordered structure. The antisitemore » disorder adds a somewhat unique property to the second compound, which arises due to the probabilistic mutual exchange of Al positions with Cr/Mn and such an effect is possibly expected due to comparable electronegativities of Al and Cr/Mn. Ab initio simulation predicted a unique transition from half metallic ferromagnet to metallic antiferromagnet beyond a critical excess concentration of Al in the alloy.« less

Electronic structure and thermoelectric properties of half-Heusler compounds with eight electron valence count—KScX (X = C and Ge)

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

Ciftci, Yasemin O.; Mahanti, Subhendra D.

Electronic band structure and structural properties of two representative half-Heusler (HH) compounds with 8 electron valence count (VC), KScC and KScGe, have been studied using first principles methods within density functional theory and generalized gradient approximation. These systems differ from the well studied class of HH compounds like ZrNiSn and ZrCoSb which have VC = 18 because of the absence of d electrons of the transition metal atoms Ni and Co. Electronic transport properties such as Seebeck coefficient (S), electrical conductivity (σ), electronic thermal conductivity (κ{sub e}) (the latter two scaled by electronic relaxation time), and the power factor (S{sup 2}σ) havemore » been calculated using semi-classical Boltzmann transport theory within constant relaxation time approximation. Both the compounds are direct band gap semiconductors with band extrema at the X point. Their electronic structures show a mixture of heavy and light bands near the valance band maximum and highly anisotropic conduction and valence bands near the band extrema, desirable features of good thermoelectric. Optimal p- or n-type doping concentrations have been estimated based on thermopower and maximum power factors. The optimum room temperature values of S are ∼1.5 times larger than that of the best room temperature thermoelectric Bi{sub 2}Te{sub 3}. We also discuss the impact of the band structure on deviations from Weidemann-Franz law as one tunes the chemical potential across the band gap.« less

Accelerated discovery of new magnets in the Heusler alloy family

PubMed Central

Sanvito, Stefano; Oses, Corey; Xue, Junkai; Tiwari, Anurag; Zic, Mario; Archer, Thomas; Tozman, Pelin; Venkatesan, Munuswamy; Coey, Michael; Curtarolo, Stefano

2017-01-01

Magnetic materials underpin modern technologies, ranging from data storage to energy conversion to contactless sensing. However, the development of a new high-performance magnet is a long and often unpredictable process, and only about two dozen magnets are featured in mainstream applications. We describe a systematic pathway to the design of novel magnetic materials, which demonstrates a high throughput and discovery speed. On the basis of an extensive electronic structure library of Heusler alloys containing 236,115 prototypical compounds, we filtered those displaying magnetic order and established whether they can be fabricated at thermodynamic equilibrium. Specifically, we carried out a full stability analysis of intermetallic Heusler alloys made only of transition metals. Among the possible 36,540 prototypes, 248 were thermodynamically stable but only 20 were magnetic. The magnetic ordering temperature, TC, was estimated by a regression calibrated on the experimental TC of about 60 known compounds. As a final validation, we attempted the synthesis of a few of the predicted compounds and produced two new magnets: Co2MnTi, which displays a remarkably high TC in perfect agreement with the predictions, and Mn2PtPd, which is an antiferromagnet. Our work paves the way for large-scale design of novel magnetic materials at potentially high speed. PMID:28439545

Effects of Ga substitution on the structural and magnetic properties of half metallic Fe{sub 2}MnSi Heusler compound

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

Pedro, S. S., E-mail: sandrapedro@uerj.br; Caraballo Vivas, R. J.; Andrade, V. M.

2015-01-07

The so-called half-metallic magnets have been proposed as good candidates for spintronic applications due to the feature of exhibiting a hundred percent spin polarization at the Fermi level. Such materials follow the Slater-Pauling rule, which relates the magnetic moment with the valence electrons in the system. In this paper, we study the bulk polycrystalline half-metallic Fe{sub 2}MnSi Heusler compound replacing Si by Ga to determine how the Ga addition changes the magnetic, the structural, and the half-metal properties of this compound. The material does not follow the Slater-Pauling rule, probably due to a minor structural disorder degree in the system,more » but a linear dependence on the magnetic transition temperature with the valence electron number points to the half-metallic behavior of this compound.« less

Ultralow Thermal Conductivity in Full Heusler Semiconductors.

PubMed

He, Jiangang; Amsler, Maximilian; Xia, Yi; Naghavi, S Shahab; Hegde, Vinay I; Hao, Shiqiang; Goedecker, Stefan; Ozoliņš, Vidvuds; Wolverton, Chris

2016-07-22

Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full Heusler compounds with ten valence electrons (X_{2}YZ, X=Ca, Sr, and Ba; Y=Au and Hg; Z=Sn, Pb, As, Sb, and Bi) through high-throughput ab initio screening. These new compounds exhibit ultralow lattice thermal conductivity κ_{L} close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.

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.

Correlations Between Structural and Magnetic Properties of Co2 FeSi Heusler-Alloy Thin Films

NASA Astrophysics Data System (ADS)

Zhu, Weihua; Wu, Di; Zhao, Bingcheng; Zhu, Zhendong; Yang, Xiaodi; Zhang, Zongzhi; Jin, Q. Y.

2017-09-01

The structural and magnetic properties are the most important parameters for practical applications of Co-based Heusler alloys. The correlations between the crystallization degree, chemical order, magnetic coercivity, saturation magnetization (MS ), and in-plane magnetic anisotropies are systematically investigated for Co2FeSi (CFS) films fabricated at different temperatures (TS ). XRD shows that the CFS layer changes progressively from a disordered crystal structure into a chemically disordered A 2 structure and further into a chemically ordered B 2 and even L 21 structures when increasing TS up to 480 °C . Meanwhile, the static angular remanence magnetization curves show a clear transition of magnetic anisotropy from twofold to fourfold symmetry, due to the competition effect between the uniaxial anisotropy field HU and biaxial anisotropy field HB . The HU value is found to be weakly dependent on TS , while HB shows a continuous enhancement at TS>300 °C , implying that the enhancement of the L 21 ordering degree would not weaken the biaxial anisotropy. The varying trend of HB is similar to MS , which can be respectively attributed to the improved crystal structure and chemical order. The anisotropic fields and their variation behaviors determined by a vibrating sample magnetometer are highly consistent with the results by a time-resolved magneto-optical Kerr effect study. Our findings provide a better understanding of the structural ordering and magnetic anisotropy, which will be helpful for designing advanced spintronic devices.

Quality of Heusler single crystals examined by depth-dependent positron annihilation techniques

NASA Astrophysics Data System (ADS)

Hugenschmidt, C.; Bauer, A.; Böni, P.; Ceeh, H.; Eijt, S. W. H.; Gigl, T.; Pfleiderer, C.; Piochacz, C.; Neubauer, A.; Reiner, M.; Schut, H.; Weber, J.

2015-06-01

Heusler compounds exhibit a wide range of different electronic ground states and are hence expected to be applicable as functional materials in novel electronic and spintronic devices. Since the growth of large and defect-free Heusler crystals is still challenging, single crystals of Fe2TiSn and Cu2MnAl were grown by the optical floating zone technique. Two positron annihilation techniques—angular correlation of annihilation radiation and Doppler broadening spectroscopy (DBS)—were applied in order to study both the electronic structure and lattice defects. Recently, we succeeded to observe clearly the anisotropy of the Fermi surface of Cu2MnAl, whereas the spectra of Fe2TiSn were disturbed by foreign phases. In order to estimate the defect concentration in different samples of Heusler compounds, the positron diffusion length was determined by DBS using a monoenergetic positron beam.

Observation of a topologically non-trivial surface state in half-Heusler PtLuSb (001) thin films

DOE PAGES

Logan, J. A.; Patel, S. J.; Harrington, S. D.; ...

2016-06-27

The discovery of topological insulators, materials with bulk band gaps and protected cross-gap surface states in compounds such as Bi 2Se 3, has generated much interest in identifying topological surface states (TSSs) in other classes of materials. In particular, recent theoretical calculations suggest that TSSs may be found in half-Heusler ternary compounds. If experimentally realizable, this would provide a materials platform for entirely new heterostructure spintronic devices that make use of the structurally identical but electronically varied nature of Heusler compounds. Here we show the presence of a TSS in epitaxially grown thin films of the half-Heusler compound PtLuSb. Spin-more » and angle-resolved photoemission spectroscopy, complemented by theoretical calculations, reveals a surface state with linear dispersion and a helical tangential spin texture consistent with previous predictions. As a result, this experimental verification of topological behavior is a significant step forward in establishing half-Heusler compounds as a viable material system for future spintronic devices.« less

Fabrication and Magnetic Properties of Co₂MnAl Heusler Alloys by Mechanical Alloying.

PubMed

Lee, Chung-Hyo

2018-02-01

We have applied mechanical alloying (MA) to produce nanocrystalline Co2MnAl Heusler alloys using a mixture of elemental Co50Mn25Al25 powders. An optimal milling and heat treatment conditions to obtain a Co2MnAl Heusler phase with fine microstructure were investigated by X-ray diffraction, differential scanning calorimeter and vibrating sample magnetometer measurements. α-(Co, Mn, Al) FCC phases coupled with amorphous phase are obtained after 3 hours of MA without any evidence for the formation of Co2MnAl alloys. On the other hand, a Co2MnAl Heusler alloys can be obtained by the heat treatment of all MA samples up to 650 °C. X-ray diffraction result shows that the average grain size of Co2MnAl Heusler alloys prepared by MA for 5 h and heat treatment is in the range of 95 nm. The saturation magnetization of MA powders decreases with MA time due to the magnetic dilution by alloying with nonmagnetic Mn and Al elements. The magnetic hardening due to the reduction of the grain size with ball milling is also observed. However, the saturation magnetization of MA powders after heat treatment increases with MA time and reaches to a maximum value of 105 emu/g after 5 h of MA. It can be also seen that the coercivity of 5 h MA sample annealed at 650 °C is fairly low value of 25 Oe.

Molecular beam epitaxy growth and magnetic properties of Cr-Co-Ga Heusler alloy films

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

Feng, Wuwei, E-mail: wfeng@cugb.edu.cn; Wang, Weihua; Zhao, Chenglong

2015-11-15

We have re-investigated growth and magnetic properties of Cr{sub 2}CoGa films using molecular beam epitaxy technique. Phase separation and precipitate formation were observed experimentally again in agreement with observation of multiple phases separation in sputtered Cr{sub 2}CoGa films by M. Meinert et al. However, significant phase separation could be suppressed by proper control of growth conditions. We showed that Cr{sub 2}CoGa Heusler phase, rather than Co{sub 2}CrGa phase, constitutes the majority of the sample grown on GaAs(001) at 450 {sup o}C. The measured small spin moment of Cr{sub 2}CoGa is in agreement with predicted HM-FCF nature; however, its Curie temperaturemore » is not as high as expected from the theoretical prediction probably due to the off-stoichiometry of Cr{sub 2}CoGa and the existence of the disorders and phase separation.« less

Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl

NASA Astrophysics Data System (ADS)

Shi, Wujun; Muechler, Lukas; Manna, Kaustuv; Zhang, Yang; Koepernik, Klaus; Car, Roberto; van den Brink, Jeroen; Felser, Claudia; Sun, Yan

2018-02-01

We predict a magnetic Weyl semimetal in the inverse Heusler Ti2MnAl , a compensated ferrimagnet with a vanishing net magnetic moment and a Curie temperature of over 650 K. Despite the vanishing net magnetic moment, we calculate a large intrinsic anomalous Hall effect (AHE) of about 300 S/cm. It derives from the Berry curvature distribution of the Weyl points, which are only 14 meV away from the Fermi level and isolated from trivial bands. Different from antiferromagnets Mn3X (X =Ge , Sn, Ga, Ir, Rh, and Pt), where the AHE originates from the noncollinear magnetic structure, the AHE in Ti2MnAl stems directly from the Weyl points and is topologically protected. The large anomalous Hall conductivity (AHC) together with a low charge carrier concentration should give rise to a large anomalous Hall angle. In contrast to the Co-based ferromagnetic Heusler compounds, the Weyl nodes in Ti2MnAl do not derive from nodal lines due to the lack of mirror symmetries in the inverse Heusler structure. Since the magnetic structure breaks spin-rotation symmetry, the Weyl nodes are stable without SOC. Moreover, because of the large separation between Weyl points of opposite topological charge, the Fermi arcs extent up to 75 % of the reciprocal lattice vectors in length. This makes Ti2MnAl an excellent candidate for the comprehensive study of magnetic Weyl semimetals. It is the first example of a material with Weyl points, large anomalous Hall effect, and angle despite a vanishing net magnetic moment.

Large enhancement of bulk spin polarization by suppressing Co{sub Mn} anti-sites in Co{sub 2}Mn(Ge{sub 0.75}Ga{sub 0.25}) Heusler alloy thin film

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

Li, S.; Takahashi, Y. K.; Sakuraba, Y., E-mail: Sakuraba.Yuya@nims.go.jp

2016-03-21

We have investigated the structure and magneto-transport properties of Co{sub 2}Mn(Ge{sub 0.75}Ga{sub 0.25}) (CMGG) Heusler alloy thin films with near-stoichiometric and Mn-rich compositions in order to understand the effect of Co-Mn anti-sites on bulk spin polarization. Anomalous x-ray diffraction measurements using synchrotron radiated x-rays confirmed that Co{sub Mn} anti-sites easily form in the near-stoichiometric CMGG compound at annealing temperature higher than 400 °C, while it can be suppressed in Mn-rich CMGG films. Accordingly, large enhancement in negative anisotropic magnetoresistance of CMGG films and giant magnetoresistance (GMR) in current-perpendicular-to-plane (CPP) pseudo spin valves were observed in the Mn-rich composition. A large resistance-areamore » product change (ΔRA) of 12.8 mΩ μm{sup 2} was demonstrated in the CPP-GMR pseudo spin valves using the Mn-rich CMGG layers after annealing at 600 °C. It is almost twice of the maximum output observed in the CPP-GMR pseudo spin valves using the near-stoichiometric CMGG. These indicate that the spin polarization of CMGG is enhanced in the Mn-rich composition through suppressing the formation of Co{sub Mn}-antisites in CMGG films, being consistent with first-principle calculation results.« less

Thermoelectric Figures of Merit of Zn4Sb3 and Zrnisn-based Half-heusler Compounds Influenced by Mev Ion-beam Bombardments

NASA Astrophysics Data System (ADS)

Budak, S.; Guner, S.; Muntele, C. I.; Ila, D.

Semiconducting β-Zn4Sb3 and ZrNiSn-based half-Heusler compound thin films with applications as thermoelectric (TE) materials were prepared using ion beam assisted deposition (IBAD). High-purity solid zinc (Zn) and antimony (Sb) were evaporated by electron beam to grow the β-Zn4Sb3 thin film while high-purity zirconium (Zr) powder and nickel (Ni) tin (Sn) powders were evaporated by electron beam to grow the ZrNiSn-based half-Heusler compound thin film. Rutherford backscattering spectrometry (RBS) was used to analyze the composition of the thin films. The grown thin films were subjected to 5 MeV Si ions bombardment for generation of nanostructures in the films. We measured the thermal conductivity, Seebeck coefficient, and electrical conductivity of these two systems before and after 5 MeV Si ions beam bombardment. The two material systems have been identified as promising TE materials for the application of thermal-to-electrical energy conversion, but the efficiency still limits their applications. The electronic energy deposited due to ionization in the track of MeV ion beam couldcause localized crystallization. The nanostructures produced by MeV ion beam can cause significant change in both the electrical and the thermal conductivity of thin films, thereby improving the efficiency. We used the 3ω-method (3rd harmonic) measurement system to measure the cross-plane thermal conductivity, the van der Pauw measurement system to measure the electrical conductivity, and the Seebeck-coefficient measurement system to measure the cross-plane Seebeck coefficient. The thermoelectric figures of merit of the two material systems were then derived by calculations using the measurement results. The MeV ion-beam bombardment was found to decrease the thermal conductivity of thin films and increase the efficiency of thermal-to-electrical energy conversion.

Heusler alloys with bcc tungsten seed layers for GMR junctions

NASA Astrophysics Data System (ADS)

Frost, William; Hirohata, Atsufumi

2018-05-01

We demonstrate that polycrystalline Co2FeSi Heusler alloys films can be grown with perpendicular anisotropy without the use of an MgO interface. By heating the substrate to 400 °C prior to deposition and using a tungsten seed layer perpendicular anisotropy is induced in the Heusler layer. This is maintained as the thickness of the Co2FeSi is increased up to 12.5 nm. The layers with thickness dependent coercivity can be implemented into a giant magnetoresistance structure leading to spin-valve behaviour without the need for an exchange biased pinned layer.

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

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Gupta, Dinesh C.

2018-04-01

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

Lattice constant changes leading to significant changes of the spin-gapless features and physical nature in a inverse Heusler compound Zr2MnGa

NASA Astrophysics Data System (ADS)

Wang, Xiaotian; Cheng, Zhenxiang; Khenata, Rabah; Wu, Yang; Wang, Liying; Liu, Guodong

2017-12-01

The spin-gapless semiconductors with parabolic energy dispersions [1-3] have been recently proposed as a new class of materials for potential applications in spintronic devices. In this work, according to the Slater-Pauling rule, we report the fully-compensated ferrimagnetic (FCF) behavior and spin-gapless semiconducting (SGS) properties for a new inverse Heusler compound Zr2MnGa by means of the plane-wave pseudo-potential method based on density functional theory. With the help of GGA-PBE, the electronic structures and the magnetism of Zr2MnGa compound at its equilibrium and strained lattice constants are systematically studied. The calculated results show that the Zr2MnGa is a new SGS at its equilibrium lattice constant: there is an energy gap between the conduction and valence bands for both the majority and minority electrons, while there is no gap between the majority electrons in the valence band and the minority electrons in the conduction band. Remarkably, not only a diverse physical nature transition, but also different types of spin-gapless features can be observed with the change of the lattice constants. Our calculated results of Zr2MnGa compound indicate that this material has great application potential in spintronic devices.

Insight into mechanical properties and thermoelectric efficiency of Zr2CoZ (Z  =  Si, Ge) Heusler alloys

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Gupta, Dinesh C.

2017-11-01

We investigated the electronic, mechanical and thermoelectric properties of Zr2CoZ (Z  =  Si, Ge) Heusler alloys using the first-principles calculation. From the analysis of various elastic constants, the shear and Young’s moduli, Poisson’s ratio, the ductile nature of the alloys is predicted. Thermoelectric coefficients viz., Seebeck, electrical conductivity and figure of merit show Zr2CoZ alloys as n-type thermoelectric materials showing linearly increasing Seebeck coefficient with temperature. The value of total absolute Seebeck coefficients at 1200 K of Zr2CoSi and Zr2CoGe are 60 µV K-1 and 40 µV K-1 respectively mainly because of the existence of almost flat conduction bands along L to Г directions of high symmetry Brillouin zone. Further, the chemical potential variation of power factor confirms the n-type doping fruitful to increase their TE performance. The figure of merit achieves an upper-limit of 0.95 at 850 K and can favour their use for waste heat recovery at higher temperatures and thermoelectric spin generators.

High spin polarization in CoFeMnGe equiatomic quaternary Heusler alloy

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

Bainsla, Lakhan; Magnetic Materials Unit, National Institute for Materials Science, Tsukuba 305-0047; Suresh, K. G., E-mail: suresh@phy.iitb.ac.in

2014-11-28

We report the structure, magnetic property, and spin polarization of CoFeMnGe equiatomic quaternary Heusler alloy. The alloy was found to crystallize in the cubic Heusler structure (prototype LiMgPdSn) with considerable amount of DO{sub 3} disorder. Thermal analysis result indicated the Curie temperature is about 750 K without any other phase transformation up to melting temperature. The magnetization value was close to that predicted by the Slater-Pauling curve. Current spin polarization of P = 0.70 ± 0.01 was deduced using point contact andreev reflection measurements. The temperature dependence of electrical resistivity has been fitted in the temperature range of 5–300 K in order to check for themore » half metallic behavior. Considering the high spin polarization and Curie temperature, this material appears to be promising for spintronic applications.« less

Simultaneous laser excitation of backward volume and perpendicular standing spin waves in full-Heusler Co2FeAl0.5Si0.5 films

PubMed Central

Chen, Zhifeng; Yan, Yong; Li, Shufa; Xu, Xiaoguang; Jiang, Yong; Lai, Tianshu

2017-01-01

Spin-wave dynamics in full-Heusler Co2FeAl0.5Si0.5 films are studied using all-optical pump-probe magneto-optical polar Kerr spectroscopy. Backward volume magnetostatic spin-wave (BVMSW) mode is observed in films with thickness ranging from 20 to 100 nm besides perpendicular standing spin-wave (PSSW) mode, and found to be excited more efficiently than the PSSW mode. The field dependence of the effective Gilbert damping parameter appears especial extrinsic origin. The relationship between the lifetime and the group velocity of BVMSW mode is revealed. The frequency of BVMSW mode does not obviously depend on the film thickness, but the lifetime and the effective damping appear to do so. The simultaneous excitation of BVMSW and PSSW in Heusler alloy films as well as the characterization of their dynamic behaviors may be of interest for magnonic and spintronic applications. PMID:28195160

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.

The intrinsic disorder related alloy scattering in ZrNiSn half-Heusler thermoelectric materials

PubMed Central

Xie, Hanhui; Wang, Heng; Fu, Chenguang; Liu, Yintu; Snyder, G. Jeffrey; Zhao, Xinbing; Zhu, Tiejun

2014-01-01

The intrinsic structural disorder dramatically affects the thermal and electronic transport in semiconductors. Although normally considered an ordered compound, the half-Heusler ZrNiSn displays many transport characteristics of a disordered alloy. Similar to the (Zr,Hf)NiSn based solid solutions, the unsubstituted ZrNiSn compound also exhibits charge transport dominated by alloy scattering, as demonstrated in this work. The unexpected charge transport, even in ZrNiSn which is normally considered fully ordered, can be explained by the Ni partially filling interstitial sites in this half-Heusler system. The influence of the disordering and defects in crystal structure on the electron transport process has also been quantitatively analyzed in ZrNiSn1-xSbx with carrier concentration nH ranging from 5.0×1019 to 2.3×1021 cm−3 by changing Sb dopant content. The optimized carrier concentration nH ≈ 3–4×1020 cm−2 results in ZT ≈ 0.8 at 875K. This work suggests that MNiSn (M = Hf, Zr, Ti) and perhaps most other half-Heusler thermoelectric materials should be considered highly disordered especially when trying to understand the electronic and phonon structure and transport features. PMID:25363573

New Linear Partitioning Models Based on Experimental Water: Supercritical CO2 Partitioning Data of Selected Organic Compounds.

PubMed

Burant, Aniela; Thompson, Christopher; Lowry, Gregory V; Karamalidis, Athanasios K

2016-05-17

Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch-reactor system with dual spectroscopic detectors: a near-infrared spectrometer for measuring the organic analyte in the CO2 phase and a UV detector for quantifying the analyte in the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly parameter linear free-energy relationship and to develop five new linear free-energy relationships for predicting water-sc-CO2 partitioning coefficients. A total of four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than does the model built for the entire data set.

New Linear Partitioning Models Based on Experimental Water: Supercritical CO 2 Partitioning Data of Selected Organic Compounds

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

Burant, Aniela; Thompson, Christopher; Lowry, Gregory V.

2016-05-17

Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch reactor system with dual spectroscopic detectors: a near infrared spectrometer for measuring the organic analyte in the CO2 phase, and a UV detector for quantifying the analyte inmore » the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly-parameter linear free energy relationship and to develop five new linear free energy relationships for predicting water-sc-CO2 partitioning coefficients. Four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than the model built for the entire dataset.« less

Anomalous Hall effect in ion-beam sputtered Co2FeAl full Heusler alloy thin films

NASA Astrophysics Data System (ADS)

Husain, Sajid; Kumar, Ankit; Akansel, Serkan; Svedlindh, Peter; Chaudhary, Sujeet

2017-11-01

Investigations of temperature dependent anomalous Hall effect and longitudinal resistivity in Co2FeAl (CFA) thin films grown on Si(1 0 0) at different substrate temperature Ts are reported. The scaling of the anomalous Hall conductivity (AHC) and the associated phenomenological mechanisms (intrinsic and extrinsic) are analyzed vis-à-vis influence of Ts. The intrinsic contribution to AHC is found to be dominating over the extrinsic one. The appearance of a resistivity minimum at low temperature necessitates the inclusion of quantum corrections on account of weak localization and electron-electron scattering effects whose strength reduces with increase in Ts. The study establishes that the optimization of Ts plays an important role in the improvement of atomic ordering which indicates the higher strength of spin-orbit coupling and leads to the dominant intrinsic contribution to AHC in these CFA full Heusler alloy thin films.

Investigations of the electronic and magnetic properties of newly (001) surface LiCrS and LiCrSe half-Heusler compounds

NASA Astrophysics Data System (ADS)

Hussain, Moaid K.

2018-04-01

We analyzed the electronic and magnetic properties of newly (001) surface LiCrS and LiCrSe half-Heusler compounds with the C1b structure, based on calculations of the first principles. We examine the influences of (001) surface and correlation interactions on the structural properties and electricity and magnetism of the bulk and surface (001) LiCrS and LiCrSe half-Heusler compounds with two ideal terminations named Cr-S and li-li and Cr-Se and li-term terminated (001) surfaces, respectively. We noticed that the half-metallicity assured in the bulk is kept at the Cr-S and Cr-Se terminations, with a total spin polarization equal to 100%, with a wide range in the energy gap, and the magnetic moments calculated for both terminations were found to be equal to 29 µB/f.u., which have a great scientifics in varied application. For the li-li and li-term terminations, we noticed that the half-metallicity is destroy with a total spin polarization equal to 84 and 67%, respectively, with a magnetic moment of 25.5 µB/f.u. The calculated magnetic moment of all terminations was found of all the subsurface is close to that of the bulk system and this makes these compounds of maximum benefit in the pilot applications of spintronic systems.

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

DOE PAGES

Hong, A. J.; Li, L.; He, R.; ...

2016-03-07

The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k codemore » and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.« less

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

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

Hong, A. J.; Li, L.; He, R.

The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k codemore » and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.« less

Hybrid density functional study of bandgaps for 27 new proposed half-Heusler semiconductors

NASA Astrophysics Data System (ADS)

Shi, Fangyi; Si, M. S.; Xie, Jiafeng; Mi, Kui; Xiao, Chuntao; Luo, Qiangjun

2017-12-01

Recently, 27 new half-Heusler compounds XYZ (X = Co, Rh, Fe, Ru, Ni; Y = Sc, Ti, V; Z = P, As, Sb, Si, Ge, Sn, Al, Ga, In) with 18 valence electrons are proposed and their bandgaps span a wide range of 0.10-1.39 eV, which have a great potential of applications in varied areas. Note that the bandgaps are predicted on the gradient-corrected Perdew-Burke-Ernzerhof functional, which underestimates the magnitude of bandgap. To obtain the accurate bandgaps, we recalculate them based on the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. Our results show that the nonlocal correction from the HSE06 functional mainly acts on the two lowest conduction bands. The variation in energy separation between these two bands dominates the relative increment of bandgap. More importantly, the band ordering is distinguished in the presence of HSE06 functional, where the dz2 orbital exhibits. When the lattice constant varies, such a band ordering can be inverted, similar to the case of topological insulators. In addition, we find an abnormal behavior of the bandgap related to the Pauling electronegativity difference between the X- and Z-sites, which arises from the delocalization of charge on the Y-site. We expect that our work can provide guidance to the study of bandgap based on the hybrid density functional theory in the half-Heusler semiconductors.

Structural and magnetic characterization of Fe2CrSi Heusler alloy nanoparticles as spin injectors and spin based sensors

NASA Astrophysics Data System (ADS)

Saravanan, G.; Asvini, V.; Kalaiezhily, R. K.; Parveen, I. Mubeena; Ravichandran, K.

2018-05-01

Half-metallic ferromagnetic [HMF] nanoparticles are of considerable interest in spintronics applications due to their potential use as a highly spin polarized current source. HMF exhibits a semiconductor in one spin band at the Fermi level Ef and at the other spin band they poses strong metallic nature which shows 100 % spin polarization at Ef. Fe based full Heusler alloys are primary interest due to high Curie temperature. Fe2CrSi Heusler alloys are synthesized using metallic powders of Fe, Cr and Si by mechanical alloying method. X-Ray diffractions studies were performed to analyze the structural details of Fe2CrSi nanoparticles with High resolution scanning electron microscope (HRSEM) studies for the morphological details of nanoparticles and magnetic properties were studied using Vibrating sample magnetometer (VSM). XRD Data analysis conforms the Heusler alloy phase showing the existence of L21 structure. Magnetic properties are measured for synthesized samples exhibiting a soft magnetic property possessing low coercivity (HC = 60.5 Oe) and saturation magnetic moment of Fe2CrSi is 3.16 µB, which is significantly higher than the ideal value of 2 µB from the Slater-Pauling rule due to room temperature measurement. The change in magnetic properties are half-metallic nature of Fe2CrSi is due to the shift of the Fermi level with respect to the gap were can be used as spin sensors and spin injectors in magnetic random access memories and other spin dependent devices.

Growth dependent magnetization reversal in Co2MnAl full Heusler alloy thin films

NASA Astrophysics Data System (ADS)

Barwal, Vineet; Husain, Sajid; Behera, Nilamani; Goyat, Ekta; Chaudhary, Sujeet

2018-02-01

Angular dependent magnetization reversal has been investigated in Co2MnAl (CMA) full Heusler alloy thin films grown on Si(100) at different growth temperatures (Ts) by DC-magnetron sputtering. An M -shaped curve is observed in the in-plane angular (0°-360°) dependent coercivity (ADC) by magneto-optical Kerr effect measurements. The dependence of the magnetization reversal on Ts is investigated in detail to bring out the structure-property correlation with regards to ADC in these polycrystalline CMA thin films. This magnetization reversal ( M -shaped ADC behavior) is well described by the two-phase model, which is a combination of Kondorsky (domain wall motion) and Stoner Wohlfarth (coherent rotation) models. In this model, magnetization reversal starts with depinning of domain walls, with their gradual displacement explained by the Kondorsky model, and at a higher field (when the domain walls merge), the system follows coherent rotation before reaching its saturation following the Stoner Wohlfarth model. Further, the analysis of angular dependent squareness ratio (Mr/Ms) indicates that our films clearly exhibited twofold uniaxial anisotropy, which is related to self-steering effect arising due to the obliquely incident flux during the film-growth.

Predictions of a Large Magnetocaloric Effect in Co- and Cr-Substituted Heusler Alloys Using First-Principles and Monte Carlo Approaches

NASA Astrophysics Data System (ADS)

Sokolovskiy, Vladimir V.; Buchelnikov, Vasiliy D.; Zagrebin, Mikhail A.; Grünebohm, Anna; Entel, Peter

The effect of Co- and Cr-doping on magnetic and magnetocaloric poperties of Ni-Mn-(In, Ga, Sn, and Al) Heusler alloys has been theoretically studied by combining first principles with Monte Carlo approaches. The magnetic and magnetocaloric properties are obtained as a function of temperature and magnetic field using a mixed type of Potts and Blume-Emery-Griffiths model where the model parameters are obtained from ab initio calculations. The Monte Carlo calculations allowed to make predictions of a giant inverse magnetocaloric effect in partially new hypothetical magnetic Heusler alloys across the martensitic transformation.

Reentrant cluster glass and stability of ferromagnetism in the Ga2MnCo Heusler alloy

NASA Astrophysics Data System (ADS)

Samanta, Tamalika; Bhobe, P. A.; Das, A.; Kumar, A.; Nigam, A. K.

2018-05-01

We present here a detailed investigation into the magnetic ordering of a full Heusler alloy Ga2MnCo using dc and ac magnetization measurements, neutron diffraction, and neutron depolarization experiments. The crystal structure at room temperature was first confirmed to be L 21 using the highly intense synchrotron x-ray diffraction technique. Temperature-dependent magnetization reveals that Ga2MnCo enters a ferromagnetic (FM) state at TC=154 K, characterized by a sharp increase in magnetization and a plateaulike region hereafter. As the temperature is decreased further, a sharp drop in magnetization is observed at Tf=50 K, hinting toward an antiferromagnetic (AFM) phase change. Neutron diffraction (ND) recorded over the range of temperature from 6 to 300 K provides combined information regarding crystal as well as magnetic structure. Accordingly, an increase in the intensity of the ND pattern is seen at 150 K, signaling the onset of long-range FM order. However, there is no sign of the appearance of superlattice reflections corresponding to the AFM phase in the patterns recorded below 50 K. An unusual discontinuity in the unit-cell volume is seen around Tf, indicating a coupling of this second transition with the contraction of the lattice. Attempts to unravel this interesting magnetic behavior using ac susceptibility measurements led to the existence of glassy magnetism below Tf. Systematic analysis of the susceptibility results along with neutron depolarization measurement identifies the low-temperature phase as a reentrant cluster glass.

Spin-canting magnetization in an unusual Co4 cluster-based layer compound from a 2,3-dihydroxyquinoxaline ligand.

PubMed

Yang, Chen-I; Chuang, Po-Hsiang; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh

2012-01-16

The self-assembly of Co(O(2)CPh)(2) with a 2,3-dihydroxyquinoxaline (H(2)dhq) linker has revealed a new two-dimensional cluster-based compound, [Co(4)(OMe)(2)(O(2)CPh)(2)(dhq)(2)(MeOH)(2)](n), which shows spin-canted magnetization and a definite magnetic hysteresis loop.

Low-temperature magnetic properties of Heusler compounds Ru2-xFexCrSi (x=0.1,0.3,and0.5)

NASA Astrophysics Data System (ADS)

Ito, Masakazu; Hisamatsu, Toru; Rokkaku, Tsugumi; Shigeta, Iduru; Manaka, Hirotaka; Terada, Norio; Hiroi, Masahiko

2010-07-01

We carried out magnetization M(T) and specific-heat CP(T) measurements of the new Heusler compounds Ru2-xFexCrSi (x=0.1,0.3,and0.5) , which exhibit spin-glass freezing. M(T) has peak- and irreversibility-type anomalies. The temperatures at which these anomalies appear have magnetic field dependence described by the Gabay-Toulouse and de Almeida-Thouless lines in the low-field range. For the magnetic specific heat Cm(T) , we did not observe a discontinuity indicating long-range magnetic phase transition but a broad hump characteristic of spin-glass freezing. Cm(T) in the low-temperature range is described as a combination of linear- and quadratic- T terms. The quadratic- T dependence of Cm(T) is probably associated with excitation of the Ising component of the freezing spins.

First principles calculation of elastic and magnetic properties of Cr-based full-Heusler alloys

NASA Astrophysics Data System (ADS)

Aly, Samy H.; Shabara, Reham M.

2014-06-01

We present an ab-initio study of the elastic and magnetic properties of Cr-based full-Heusler alloys within the first-principles density functional theory. The lattice constant, magnetic moment, bulk modulus and density of states are calculated using the full-potential nonorthogonal local-orbital minimum basis (FPLO) code in the Generalized Gradient Approximation (GGA) scheme. Only the two alloys Co2CrSi and Fe2CrSi are half-metallic with energy gaps of 0.88 and 0.55 eV in the spin-down channel respectively. We have predicted the metallicity state for Fe2CrSb, Ni2CrIn, Cu2CrIn, and Cu2CrSi alloys. Fe2CrSb shows a strong pressure dependent, e.g. exhibits metallicity at zero pressure and turns into a half-metal at P≥10 GPa. The total and partial magnetic moments of these alloys were studied under higher pressure, e.g. in Co2CrIn, the total magnetic moment is almost unchanged under higher pressure up to 500 GPa.

Transport properties of epitaxial films for superconductor NbN and half-metallic Heusler alloy Co2MnSi under high magnetic fields

NASA Astrophysics Data System (ADS)

Shigeta, Iduru; Kubota, Takahide; Sakuraba, Yuya; Kimura, Shojiro; Awaji, Satoshi; Takanashi, Koki; Hiroi, Masahiko

2018-05-01

Transport properties were investigated for epitaxial films of superconductor NbN and half-metallic Heusler alloy Co2MnSi under high magnetic fields up to 17 T. The superconducting transition temperature Tc of NbN/Co2MnSi/Au trilayer films was determined to be 16.1 K in the absence of magnetic field. Temperature dependence of the resistivity ρ (T) was measured in both magnetic fields parallel and perpendicular to the surface of NbN/Co2MnSi/Au trilayer films. The activation energy U0 (H) for vortex motion of the trilayer films in both magnetic fields was well fitted above 5 T by the similar model with the exponents in the field dependence of the pinning force density. From the resistivity ρ (T) measurements under high magnetic fields, the upper critical field Hc2 (0) at 0 K was also deduced to be μ0 Hc2 ∥ (0) = 23.2 T for the parallel magnetic filed and μ0 Hc2 ⊥ (0) = 15.8 T for the perpendicular magnetic field, respectively. The experimental results under magnetic fields revealed the superconductivity of the NbN layer was affected by the interplay between the superconducting NbN layer and the half-metallic Co2MnSi layer.

The half-metallicity of Co2FeGe full Heusler alloy in (001) thin film: First principles study

NASA Astrophysics Data System (ADS)

Hyun, Jung-Min; Kim, Miyoung

2018-01-01

The electronic and magnetic properties of the Co2FeGe full Heusler alloy in (001) thin film are investigated using the first-principles electronic structure calculations within the density functional theory. We employ various exchange correlation functionals including the local density approximation (LDA), the generalized gradient approximation (GGA), and the additional + U corrections for strong on-site Coulomb interaction of transition metal 3d states, aiming to examine the correlation effect on the electronic structures which determine the spin gap and thus the half-metallicity. Our results reveal that the Co2FeGe thin film is metallic in both LDA and GGA, while the + U correction opens up the spin gap for spin minority channel in GGA+ U but not in LDA+U in contrast to its bulk alloy which is predicted to be half-metallic in both LDA+ U and GGA+ U approaches with total spin magnetic moment of 6 μ B . It is found that the surface states developed around the Fermi level and the enhanced 3d e g - t 2 g band splitting for the spin minority channel due to the correlation effect play critical roles to determine the emergence of the half-metallicity.

Growth of Co2FeAl Heusler alloy thin films on Si(100) having very small Gilbert damping by Ion beam sputtering

NASA Astrophysics Data System (ADS)

Husain, Sajid; Akansel, Serkan; Kumar, Ankit; Svedlindh, Peter; Chaudhary, Sujeet

2016-06-01

The influence of growth temperature Ts (300-773 K) on the structural phase ordering, static and dynamic magnetization behaviour has been investigated in ion beam sputtered full Heusler alloy Co2FeAl (CFA) thin films on industrially important Si(100) substrate. The B2 type magnetic ordering is established in these films based on the clear observation of the (200) diffraction peak. These ion beam sputtered CFA films possess very small surface roughness of the order of subatomic dimensions (<3 Å) as determined from the fitting of XRR spectra and also by AFM imaging. This is supported by the occurrence of distinct Kiessig fringes spanning over the whole scanning range (~4°) in the x-ray reflectivity (XRR) spectra. The Gilbert damping constant α and effective magnetization 4πMeff are found to vary from 0.0053 ± 0.0002 to 0.0015 ± 0.0001 and 13.45 ± 00.03 kG to 14.03 ± 0.04 kG, respectively. These Co2FeAl films possess saturation magnetization ranging from 4.82 ± 0.09 to 5.22 ± 0.10 μB/f.u. consistent with the bulk L21-type ordering. A record low α-value of 0.0015 is obtained for Co2FeAl films deposited on Si substrate at Ts ~ 573 K.

Growth of Co2FeAl Heusler alloy thin films on Si(100) having very small Gilbert damping by Ion beam sputtering.

PubMed

Husain, Sajid; Akansel, Serkan; Kumar, Ankit; Svedlindh, Peter; Chaudhary, Sujeet

2016-06-30

The influence of growth temperature Ts (300-773 K) on the structural phase ordering, static and dynamic magnetization behaviour has been investigated in ion beam sputtered full Heusler alloy Co2FeAl (CFA) thin films on industrially important Si(100) substrate. The B2 type magnetic ordering is established in these films based on the clear observation of the (200) diffraction peak. These ion beam sputtered CFA films possess very small surface roughness of the order of subatomic dimensions (<3 Å) as determined from the fitting of XRR spectra and also by AFM imaging. This is supported by the occurrence of distinct Kiessig fringes spanning over the whole scanning range (~4°) in the x-ray reflectivity (XRR) spectra. The Gilbert damping constant α and effective magnetization 4πMeff are found to vary from 0.0053 ± 0.0002 to 0.0015 ± 0.0001 and 13.45 ± 00.03 kG to 14.03 ± 0.04 kG, respectively. These Co2FeAl films possess saturation magnetization ranging from 4.82 ± 0.09 to 5.22 ± 0.10 μB/f.u. consistent with the bulk L21-type ordering. A record low α-value of 0.0015 is obtained for Co2FeAl films deposited on Si substrate at Ts ~ 573 K.

Exchange interactions and magnetocaloric effects of the Heusler alloys Ni-Mn-In-R (R = Fe, Co)

NASA Astrophysics Data System (ADS)

Li, Yan-Ru; Su, Hui-Ling; Sun, Ji-Bing; Li, Ying

2018-05-01

The magnetic interactions and magnetocaloric effects in Ni2Mn1.4In0.6‑xRx (x = 0-0.2) (R = Fe, Co) Heusler alloys are investigated by the first-principles and Monte Carlo method. The ab initio calculations provide a basic understanding of the competition of ferromagnetic and antiferromagnetic interactions due to the chemical disorder of the alloy compositions. The thermodynamic properties including magnetization, specific heat and magnetic entropy change are calculated by the finite-temperature Monte Carlo simulations using the exchange couplings and magnetic moments from ab initio calculation as input parameters. The results show that the Fe or Co doping in Ni2Mn1.4In0.6 leads to an increase of magnetic moment and magnetic entropy change but a decrease of magnetic transition temperature with the increase in the Fe or Co contents. This indicates that the transition temperature and magnetocaloric properties of Ni2Mn1.4In0.6 alloy can be tuned by substituting In atom by Fe or Co with different contents.

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

NASA Astrophysics Data System (ADS)

Rajabi, Kh; Ahmadian, F.

2018-03-01

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

Structural and chemical ordering of Heusler Co xMn yGe z epitaxial films on Ge (111). Quantitative study using traditional and anomalous x-ray diffraction techniques

DOE PAGES

Collins, B. A.; Chu, Y.; He, L.; ...

2015-12-14

We found that epitaxial films of Co xMn yGe z grown on Ge (111) substrates by molecular-beam-epitaxy techniques have been investigated as a continuous function of composition using combinatorial synchrotron x-ray diffraction (XRD) and x-ray fluorescence (XRF) spectroscopy techniques. A high-resolution ternary epitaxial phase diagram is obtained, revealing a small number of structural phases stabilized over large compositional regions. Ordering of the constituent elements in the compositional region near the full Heusler alloy Co 2MnGe has been examined in detail using both traditional XRD and a new multiple-edge anomalous diffraction (MEAD) technique. Multiple-edge anomalous diffraction involves analyzing the energy dependencemore » of multiple reflections across each constituent absorption edge in order to detect and quantify the elemental distribution of occupation in specific lattice sites. Results of this paper show that structural and chemical ordering are very sensitive to the Co : Mn atomic ratio, such that the ordering is the highest at an atomic ratio of 2 but significantly reduced even a few percent off this ratio. The in-plane lattice is nearly coherent with that of the Ge substrate, while the approximately 2% lattice mismatch is accommodated by the out-of-plane tetragonal strain. Furthermore, the quantitative MEAD analysis reveals no detectable amount (<0.5%) of Co-Mn site swapping, but instead high levels (26%) of Mn-Ge site swapping. Increasing Ge concentration above the Heusler stoichiometry (Co 0.5 Mn 0.25 Ge 0.25 ) is shown to correlate with increased lattice vacancies, antisites, and stacking faults, but reduced lattice relaxation. The highest degree of chemical ordering is observed off the Heusler stoichiometry with a Ge enrichment of 5 at.%.« less

Lattice dynamics of Ru2FeX (X = Si, Ge) Full Heusler alloys

NASA Astrophysics Data System (ADS)

Rizwan, M.; Afaq, A.; Aneeza, A.

2018-05-01

In present work, the lattice dynamics of Ru2FeX (X = Si, Ge) full Heusler alloys are investigated using density functional theory (DFT) within generalized gradient approximation (GGA) in a plane wave basis, with norm-conserving pseudopotentials. Phonon dispersion curves and phonon density of states are obtained using first-principles linear response approach of density functional perturbation theory (DFPT) as implemented in Quantum ESPRESSO code. Phonon dispersion curves indicates for both Heusler alloys that there is no imaginary phonon in whole Brillouin zone, confirming dynamical stability of these alloys in L21 type structure. There is a considerable overlapping between acoustic and optical phonon modes predicting no phonon band gap exists in dispersion curves of alloys. The same result is shown by phonon density of states curves for both Heusler alloys. Reststrahlen band for Ru2FeSi is found smaller than Ru2FeGe.

Large magnetoresistance in Heusler-alloy-based epitaxial magnetic junctions with semiconducting Cu(In{sub 0.8}Ga{sub 0.2})Se{sub 2} spacer

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

Kasai, S.; Center for Emergent Matter Science, RIKEN, 2-1 Hirosawa, Wako 351-0198; Takahashi, Y. K.

2016-07-18

We investigated the structure and magneto-transport properties of magnetic junctions using a Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5}) Heusler alloy as ferromagnetic electrodes and a Cu(In{sub 0.8}Ga{sub 0.2})Se{sub 2} (CIGS) semiconductor as spacers. Owing to the semiconducting nature of the CIGS spacer, large magnetoresistance (MR) ratios of 40% at room temperature and 100% at 8 K were obtained for low resistance-area product (RA) values between 0.3 and 3 Ω μm{sup 2}. Transmission electron microscopy observations confirmed the fully epitaxial growth of the chalcopyrite CIGS layer, and the temperature dependence of RA indicated that the large MR was due to spin dependent tunneling.

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.

Impact of Nb vacancies and p-type doping of the NbCoSn-NbCoSb half-Heusler thermoelectrics.

PubMed

Ferluccio, Daniella A; Smith, Ronald I; Buckman, Jim; Bos, Jan-Willem G

2018-02-07

The half-Heuslers NbCoSn and NbCoSb have promising thermoelectric properties. Here, an investigation of the NbCo 1+y Sn 1-z Sb z (y = 0, 0.05; 0 ≤ z ≤ 1) solid-solution is presented. In addition, the p-type doping of NbCoSn using Ti and Zr substitution is investigated. Rietveld analysis reveals the gradual creation of Nb vacancies to compensate for the n-type doping caused by the substitution of Sb in NbCoSn. This leads to a similar valence electron count (∼18.25) for the NbCo 1+y Sn 1-z Sb z samples (z > 0). Mass fluctuation disorder due to the Nb vacancies strongly decreases the lattice thermal conductivity from 10 W m -1 K -1 (z = 0) to 4.5 W m -1 K -1 (z = 0.5, 1). This is accompanied by a transition to degenerate semiconducting behaviour leading to large power factors, S 2 /ρ = 2.5-3 mW m -1 K -2 and figures of merit, ZT = 0.25-0.33 at 773 K. Ti and Zr can be used to achieve positive Seebeck values, e.g. S = +150 μV K -1 for 20% Zr at 773 K. However, the electrical resistivity, ρ 323K = 27-35 mΩ cm, remains too large for these materials to be considered useful p-type materials.

Ordering tendencies and electronic properties in quaternary Heusler derivatives

NASA Astrophysics Data System (ADS)

Neibecker, Pascal; Gruner, Markus E.; Xu, Xiao; Kainuma, Ryosuke; Petry, Winfried; Pentcheva, Rossitza; Leitner, Michael

2017-10-01

The phase stabilities and ordering tendencies in the quaternary full-Heusler alloys NiCoMnAl and NiCoMnGa have been investigated by in situ neutron diffraction, calorimetry, and magnetization measurements. NiCoMnGa was found to adopt the L 21 structure, with distinct Mn and Ga sublattices but a common Ni-Co sublattice. A second-order phase transition to the B 2 phase with disorder also between Mn and Ga was observed at 1160 K . In contrast, in NiCoMnAl slow cooling or low-temperature annealing treatments are required to induce incipient L 21 ordering, otherwise the system displays only B 2 order. Linked to L 21 ordering, a drastic increase in the magnetic transition temperature was observed in NiCoMnAl, while annealing affected the magnetic behavior of NiCoMnGa only weakly due to the low degree of quenched-in disorder. First principles calculations were employed to study the thermodynamics as well as order-dependent electronic properties of both compounds. It was found that a near half-metallic pseudogap emerges in the minority spin channel only for the completely ordered Y structure. However, this structure is energetically unstable compared to a tetragonal structure with alternating layers of Ni and Co, which is predicted to be the low-temperature ground state. The experimental inaccessibility of the totally ordered structures is explained by kinetic limitations due to the low ordering energies.

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

Synthesis of mesoporous cerium compound for CO2 capture

NASA Astrophysics Data System (ADS)

Liu, Guiqing; Tatsuda, Kou; Yoneyama, Yoshiharu; Tsubaki, Noritatsu

2017-11-01

A mesoporous adsorbent was simply synthesized by adding alkaline substances to cerium(III) nitric hydrate. The surface characteristics of the synthesized cerium compound were determined with BET, XRD and TEM analysis. It was found that although the specific surface areas of the synthesized cerium compounds were among about 120-200m2 per gram (BET area) which were smaller than the common used zeolite 13X (BET area 743 m2/g) and activated carbon (BET area 1079 m2/g), but the cerium compounds had excellent performances for CO2 adsorption as well as the CO2 desorption.

Structural and magnetic properties of quaternary Co{sub 2}Mn{sub 1-x}Cr{sub x}Si Heusler alloy thin films

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

Aftab, M.; Department of Physics, Quaid-i-Azam University, Islamabad; Hassnain Jaffari, G.

2011-09-01

We present the structural, magnetic, and transport properties of quaternary Co{sub 2}Mn{sub 1-x}Cr{sub x}Si (0 {<=} x {<=} 1) Heusler alloy thin films prepared by DC magnetron sputtering on commercially available glass substrates without any buffer layer. Recent theoretical calculations have shown the compositions to be half-metallic. XRD patterns show the presence of L2{sub 1} structure in the films for x = 0, however, the peaks intensities are not in accordance with the literature. High resolution transmission electron microscopy images of films show granular morphologies, crystalline growth, and an ordered L2{sub 1} structure for x {<=} 0.6. For higher Crmore » concentrations, secondary phases start to appear in the films. Magnetization measurements as a function of applied magnetic field show that the saturation moments for x {<=} 0.2 follow the Slater-Pauling rule, however, for 0.2 < x {<=} 0.6 the saturation moments fall short of the theoretically predicted values. Transport measurements at room temperature show a monotonic increase in resistivity with increasing Cr concentration. These results are explained in terms of texturing effects, Co-Cr antisite disorder, presence of secondary phases, and the amount of disorder present in the films.« less

Atomistic study of the electronic contact resistivity between the half-Heusler alloys (HfCoSb, HfZrCoSb, HfZrNiSn) and the metal Ag

NASA Astrophysics Data System (ADS)

He, Yuping; Léonard, François; Spataru, Catalin D.

2018-06-01

Half-Heusler (HH) alloys have shown promising thermoelectric properties in the medium- and high-temperature range. To harness these material properties for thermoelectric applications, it is important to realize electrical contacts with low electrical contact resistivity. However, little is known about the detailed structural and electronic properties of such contacts and the expected values of contact resistivity. Here, we employ atomistic ab initio calculations to study electrical contacts in a subclass of HH alloys consisting of the compounds HfCoSb, HfZrCoSb, and HfZrNiSn. By using Ag as a prototypical metal, we show that the termination of the HH material critically determines the presence or absence of strong deformations at the interface. Our study includes contacts to doped materials, and the results indicate that the p -type materials generally form ohmic contacts while the n -type materials have a small Schottky barrier. We calculate the temperature dependence of the contact resistivity in the low- to medium-temperature range and provide quantitative values that set lower limits for these systems.

Equiatomic quaternary Heusler alloys: A material perspective for spintronic applications

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

Bainsla, Lakhan, E-mail: lakhanbainsla@gmail.com, E-mail: suresh@phy.iitb.ac.in; Suresh, K. G., E-mail: lakhanbainsla@gmail.com, E-mail: suresh@phy.iitb.ac.in

2016-09-15

Half-metallic ferromagnetic (HMF) materials show high spin polarization and are therefore interesting to researchers due to their possible applications in spintronic devices. In these materials, while one spin sub band has a finite density of states at the Fermi level, the other sub band has a gap. Because of their high Curie temperature (T{sub C}) and tunable electronic structure, HMF Heusler alloys have a special importance among the HMF materials. Full Heusler alloys with the stoichiometric composition X{sub 2}YZ (where X and Y are the transition metals and Z is a sp element) have the cubic L2{sub 1} structure withmore » four interpenetrating fcc sublattices. When each of these four fcc sublattices is occupied by different atoms (XX′YZ), a quaternary Heusler structure with different structural symmetries (space group F-43m, #216) is obtained. Recently, these equiatomic quaternary Heusler alloys (EQHAs) with 1:1:1:1 stoichiometry have attracted a lot of attention due to their superior magnetic and transport properties. A special class of HMF materials identified recently is known as spin gapless semiconductors (SGS). The difference in this case, compared with HMFs, is that the density of states for one spin band is just zero at the Fermi level, while the other has a gap as in the case of HMFs. Some of the reported SGS materials belong to EQHAs family. This review is dedicated to almost all reported materials belonging to EQHAs family. The electronic structure and hence the physical properties of Heusler alloys strongly depend on the degree of structural order and distribution of the atoms in the crystal lattice. A variety of experimental techniques has been used to probe the structural parameters and degree of order in these alloys. Their magnetic properties have been investigated using the conventional methods, while the spin polarization has been probed by point contact Andreev reflection technique. The experimentally obtained values of saturation

Effect of C and N Addition on Thermoelectric Properties of TiNiSn Half-Heusler Compounds.

PubMed

Dow, Hwan Soo; Kim, Woo Sik; Shin, Weon Ho

2018-02-08

We investigated the thermoelectric properties of the ternary half-Heusler compound, TiNiSn, when introducing C and N. The addition of C or N to TiNiSn leads to an enhanced power factor and a decreasing lattice thermal conductivity by point defect phonon scattering. The thermoelectric performances of TiNiSn alloys are significantly improved by adding 1 at. % TiN, TiC, and figure of merit ( ZT ) values of 0.43 and 0.34, respectively, can be obtained at 723 K. This increase in thermoelectric performance is very helpful in the commercialization of thermoelectric power generation in the mid-temperature range.

First-principles investigation of competing magnetic interactions in (Mn ,Fe )Ru2Sn Heusler solid solutions

NASA Astrophysics Data System (ADS)

Decolvenaere, Elizabeth; Gordon, Michael; Seshadri, Ram; Van der Ven, Anton

2017-10-01

Many Heusler compounds possess magnetic properties well suited for applications as spintronic materials. The pseudobinary Mn0.5Fe0.5Ru2Sn , formed as a solid solution of two full Heuslers, has recently been shown to exhibit exchange hardening suggestive of two magnetic phases, despite existing as a single chemical phase. We have performed a first-principles study of the chemical and magnetic degrees of freedom in the Mn1 -xFexRu2Sn pseudobinary to determine the origin of the unique magnetic behavior responsible for exchange hardening within a single phase. We find a transition from antiferromagnetic (AFM) to ferromagnetic (FM) behavior upon replacement of Mn with Fe, consistent with experimental results. The lowest energy orderings in Mn1 -xFexRu2Sn consist of chemically and magnetically uniform (111) planes, with Fe-rich regions preferring FM ordering and Mn-rich regions preferring AFM ordering, independent of the overall composition. Analysis of the electronic structure suggests that the magnetic behavior of this alloy arises from a competition between AFM-favoring Sn-mediated superexchange and FM-favoring RKKY exchange mediated by spin-polarized conduction electrons. Changes in valency upon replacement of Mn with Fe shifts the balance from superexchange-dominated interactions to RKKY-dominated interactions.

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.

Band structure and thermoelectric properties of half-Heusler semiconductors from many-body perturbation theory

NASA Astrophysics Data System (ADS)

Zahedifar, Maedeh; Kratzer, Peter

2018-01-01

Various ab initio approaches to the band structure of A NiSn and A CoSb half-Heusler compounds (A = Ti, Zr, Hf) are compared and their consequences for the prediction of thermoelectric properties are explored. Density functional theory with the generalized-gradient approximation (GGA), as well as the hybrid density functional HSE06 and ab initio many-body perturbation theory in the form of the G W0 approach, are employed. The G W0 calculations confirm the trend of a smaller band gap (0.75 to 1.05 eV) in A NiSn compared to the A CoSb compounds (1.13 to 1.44 eV) already expected from the GGA calculations. While in A NiSn materials the G W0 band gap is 20% to 50% larger than in HSE06, the fundamental gap of A CoSb materials is smaller in G W0 compared to HSE06. This is because G W0 , similar to PBE, locates the valence band maximum at the L point of the Brillouin zone, whereas it is at the Γ point in the HSE06 calculations. The differences are attributed to the observation that the relative positions of the d levels of the transition metal atoms vary among the different methods. Using the calculated band structures and scattering rates taking into account the band effective masses at the extrema, the Seebeck coefficients, thermoelectric power factors, and figures of merit Z T are predicted for all six half-Heusler compounds. Comparable performance is predicted for the n -type A NiSn materials, whereas clear differences are found for the p -type A CoSb materials. Using the most reliable G W0 electronic structure, ZrCoSb is predicted to be the most efficient material with a power factor of up to 0.07 W/(K2 m) at a temperature of 600 K. We find strong variations among the different ab initio methods not only in the prediction of the maximum power factor and Z T value of a given material, but also in comparing different materials to each other, in particular in the p -type thermoelectric materials. Thus we conclude that the most elaborate, but also most costly G W0

III-V Compound Detectors for CO2 DIAL Measurements

NASA Technical Reports Server (NTRS)

Refaat, Tamer F.; Abedin, M. Nurul; Sulima, Oleg V.; Ismail, Syed; Singh, Upendra N.

2005-01-01

Profiling of atmospheric carbon dioxide (CO2) is important for understanding the natural carbon cycle on Earth and its influence on global warming and climate change. Differential absorption lidar is a powerful remote sensing technique used for profiling and monitoring atmospheric constituents. Recently there has been an interest to apply this technique, at the 2 m wavelength, for investigating atmospheric CO2. This drives the need for high quality detectors at this wavelength. Although 2 m detectors are commercially available, the quest for a better detector is still on. The detector performance, regarding quantum efficiency, gain and associated noise, affects the DIAL signal-to-noise ratio and background signal, thereby influencing the instrument sensitivity and dynamic range. Detectors based on the III-V based compound materials shows a strong potential for such application. In this paper the detector requirements for a long range CO2 DIAL profiles will be discussed. These requirements were compared to newly developed III-V compound infrared detectors. The performance of ternary InGaSb pn junction devices will be presented using different substrates, as well as quaternary InGaAsSb npn structure. The performance study was based on experimental characterization of the devices dark current, spectral response, gain and noise. The final results are compared to the current state-of-the-art InGaAs technology. Npn phototransistor structure showed the best performance, regarding the internal gain and therefore the device signal-to-noise ratio. 2-micrometers detectivity as high as 3.9 x 10(exp 11) cmHz(sup 1/2)/W was obtained at a temperature of -20 C and 4 V bias voltage. This corresponds to a responsivity of 2650 A/W with about 60% quantum efficiency.

Near total magnetic moment compensation with high Curie temperature in Mn2V0.5Co0.5Z (Z  =  Ga,Al) Heusler alloys

NASA Astrophysics Data System (ADS)

Midhunlal, P. V.; Arout Chelvane, J.; Arjun Krishnan, U. M.; Prabhu, D.; Gopalan, R.; Kumar, N. Harish

2018-02-01

Mn2V1-x Co x Z (Z  =  Ga,Al and x  =  0, 0.25, 0.5, 0.75, 1) Heusler alloys have been synthesized to investigate the effect of Co substitution at the V site on the magnetic moment and Curie temperature of half-metallic ferrimagnets Mn2VGa and Mn2VAl. Near total magnetic moment compensation was achieved with high Curie temperature for x  =  0.5 composition. The Co substituted alloys show a non linear decrease in lattice parameter without altering the crystal structure of the parent alloys. The end members Mn2VGa and Mn2CoGa have the saturation magnetization of 1.80 µ B/f.u. and 2.05 µ B/f.u. respectively whereas for the Mn2V0.5Co0.5Ga alloy, a near total magnetic moment compensation (0.10 µ B/f.u.) was observed due to the ferrimagnetic coupling of Mn with parallelly aligned V and Co. The Co substituted Mn2VAl has also shown a similar trend with compensated magnetic moment value of 0.06 µ B/f.u. for x  =  0.5. The Curie temperatures of the alloys including the x  =  0.5 composition are well above the room temperature (more than 650 K) which is in sharp contrast to the earlier reported values of 171 K for the (MnCo)VGa and 105 K for the (MnCo)VAl (substitution at the Mn site). The observed T C values are highest among the Mn2V based fully compensated ferrimagnets. The magnetic moment compensation without significant reduction in T C indicates that the V site substitution of Co does not weaken the magnetic interaction in Mn2VZ (Z  =  Ga,Al) alloys which is contrary to the earlier experimental reports on Mn site substitution.

Azole-Anion-Based Aprotic Ionic Liquids: Functional Solvents for Atmospheric CO2 Transformation into Various Heterocyclic Compounds.

PubMed

Zhao, Yanfei; Wu, Yunyan; Yuan, Guangfeng; Hao, Leiduan; Gao, Xiang; Yang, Zhenzhen; Yu, Bo; Zhang, Hongye; Liu, Zhimin

2016-10-06

The chemical transformation of atmospheric CO 2 is of great significance yet still poses a great challenge. Herein, azole-anion-based aprotic ionic liquids (ILs) were synthesized by the deprotonation of weak proton donors (e.g., 2-methylimidazole, 4-methylimidazole, and 2,4-dimethylimidazole) with tetrabutylphosphonium hydroxide, [Bu 4 P][OH]. We found that these ILs, such as [Bu 4 P][2-MIm], could activate atmospheric CO 2 through the formation of carbamates. The resultant carbamate intermediates could further react with various types of substrate, including propargylic alcohols, 2-aminobenzonitriles, ortho-phenylenediamines, and 2-aminothiophenol, thereby producing α-alkylidene cyclic carbonates, quinazoline-2,4(1 H,3 H)-diones, benzimidazolones, and benzothiazoline, respectively, in moderate-to-good yields. Thus, we have achieved the transformation of CO 2 at atmospheric pressure, and we expect this method to open up new routes for the synthesis of various oxygen-containing heterocyclic compounds under metal-free conditions. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Femtosecond laser excitation of multiple spin waves and composition dependence of Gilbert damping in full-Heusler Co{sub 2}Fe{sub 1−x}Mn{sub x}Al films

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

Cheng, Chuyuan; Li, Shufa; Lai, Tianshu, E-mail: stslts@mail.sysu.edu.cn, E-mail: jhzhao@red.semi.ac.cn

2013-12-02

Spin-wave dynamics in 30 nm thick Co{sub 2}Fe{sub 1−x}Mn{sub x}Al full-Heusler films is investigated using time-resolved magneto-optical polar Kerr spectroscopy under an external field perpendicular to films. Damon-Eshbach (DE) and the first-order perpendicular standing spin-wave (PSSW) modes are observed simultaneously in four samples with x = 0, 0.3, 0.7, and 1. The frequency of DE and PSSW modes does not apparently depend on composition x, but damping of DE mode significantly on x and reaches the minimum as x = 0.7. The efficient coherent excitation of DE spin wave exhibits the promising application of Co{sub 2}Fe{sub 0.3}Mn{sub 0.7}Al films in magnonic devices.

Robustness in spin polarization and thermoelectricity in newly tailored Mn2-based Heusler alloys

NASA Astrophysics Data System (ADS)

Yousuf, S.; Gupta, D. C.

2018-02-01

Investigation of electronic structure, magnetism, hybridization and thermoelectricity of Mn2-based Heusler alloys within the framework of DFT simulation technique have been carried out. Through the optimized ground state parameters viz., lattice constant, total energy and bulk's modulus, electronic properties, magnetic properties and thermoelectric response of new tailored materials is reported. Mechanically stable with ductile nature and 100% spin polarization could favor their use in future spintronic materials. Thermoelectric properties are investigated through the variation of carrier concentration and temperature. Power factor analysis show a way for the selection of the optimal carrier concentration responsible for increasing their thermoelectric response with temperature. The power factor of 857.51 (966.16) × 109µW K-2 m-1 s-1 at an optimal concentration of 1018 cm-3 and temperature of 800 K for Mn2YSn (Mn2ZnSn) respectively is obtained. The Seebeck coefficient portray them as p-type materials and show a linear increase with temperature and vice versa for the carrier concentrations.

Robustness in spin polarization and thermoelectricity in newly tailored Mn2-based Heusler alloys

NASA Astrophysics Data System (ADS)

Yousuf, S.; Gupta, D. C.

2018-07-01

Investigation of electronic structure, magnetism, hybridization and thermoelectricity of Mn2-based Heusler alloys within the framework of DFT simulation technique have been carried out. Through the optimized ground state parameters viz., lattice constant, total energy and bulk's modulus, electronic properties, magnetic properties and thermoelectric response of new tailored materials is reported. Mechanically stable with ductile nature and 100% spin polarization could favor their use in future spintronic materials. Thermoelectric properties are investigated through the variation of carrier concentration and temperature. Power factor analysis show a way for the selection of the optimal carrier concentration responsible for increasing their thermoelectric response with temperature. The power factor of 857.51 (966.16) × 109µW K-2 m-1 s-1 at an optimal concentration of 1018 cm-3 and temperature of 800 K for Mn2YSn (Mn2ZnSn) respectively is obtained. The Seebeck coefficient portray them as p-type materials and show a linear increase with temperature and vice versa for the carrier concentrations.

Band structure modification of the thermoelectric Heusler-phase TiFe2Sn via Mn substitution.

PubMed

Zou, Tianhua; Jia, Tiantian; Xie, Wenjie; Zhang, Yongsheng; Widenmeyer, Marc; Xiao, Xingxing; Weidenkaff, Anke

2017-07-19

Doping (or substitution)-induced modification of the electronic structure to increase the electronic density of states (eDOS) near the Fermi level is considered as an effective strategy to enhance the Seebeck coefficient, and may consequently boost the thermoelectric performance. Through density-functional theory calculations of Mn-substituted TiFe 2-x Mn x Sn compounds, we demonstrate that the d-states of the substituted Mn atoms induce a strong resonant level near the Fermi energy. Our experimental results are in good agreement with the calculations. They show that Mn substitution results in a large increase of the Seebeck coefficient, arising from an enhanced eDOS in Heusler compounds. The results prove that a proper substitution position and element selection can increase the eDOS, leading to a higher Seebeck coefficient and thermoelectric performance of ecofriendly materials.

Ab initio Study of Ag-Based Fluoroperovskite AgMF3 (M = Co and Ni) Compounds

NASA Astrophysics Data System (ADS)

Mubarak, A. A.

2018-01-01

Ab initio calculations of Ag-based fluoroperovskite AgMF3 (M = Co and Ni) compounds are investigated using the full-potential linearized augmented plane wave method. Wien2k and BoltzTrap codes are used to calculate the different physical properties. The structural parameters of the present compounds are within reasonable agreement with previous calculations. This study shows that AgCoF3 and AgNiF3 are anisotropic, ductile, mechanically and thermodynamically stable compounds, where AgCoF3 is found to be stiffer and less compressible than AgNiF3. The spin-polarized electronic band structure illustrates that AgCoF3 is metallic, while AgNiF3 is a semiconductor with indirect (M-D) band gap energy of 0.43 eV. The bonding force between atoms is found to be mainly ionic with some covalent nature. The total magnetic moment of AgCoF3 (3.04 μ B) is found to be higher than that calculated for AgNiF3 (2.00 μ B). Using the magnetic susceptibility calculations, AgCoF3 is classified as antiferromagnetic, whereas AgNiF3 is a ferromagnetic compound. The calculated static refractive index of AgCoF3 (3.85) and AgNiF3 (3.60) is inversely proportional with the energy band gap. Suitable applications are predicted for AgCoF3 and AgNiF3 based on their absorption and reflection properties. Furthermore, beneficial thermoelectric applications are expected for the present compounds due to their large Seebeck coefficient ( S_{{{{AgCoF}}_{ 3} }} = 2.92 × 103 μ {V/K} {and} S_{{{{AgNiF}}3 }} = 2.84 × 103 μ {V/K} ) and their thermoelectric power factor with respect to relaxation time ( S2 σ /t_{{AgNiF3 }} = 1.11 × 109 {W/K}^{ 2} {and} S2 σ /t_{{AgNiF3 }} = 1.28 × 10^{11} {W/K}^{ 2} ).

Dirac cone and pseudogapped density of states in the topological half-Heusler compound YPtBi

NASA Astrophysics Data System (ADS)

Kronenberg, A.; Braun, J.; Minár, J.; Elmers, H.-J.; Kutnyakhov, D.; Zaporozhchenko, A. V.; Wallauer, R.; Chernov, S.; Medjanik, K.; Schönhense, G.; Kläui, M.; Chadov, S.; Ebert, H.; Jourdan, M.

2016-10-01

Topological insulators (TIs) are exciting materials, which exhibit unprecedented properties, such as helical spin-momentum locking, which leads to large torques for magnetic switching and highly efficient spin current detection. Here we explore the compound YPtBi, an example from the class of half-Heusler materials, for which the typical band inversion of topological insulators was predicted. We prepared this material as thin films by conventional cosputtering from elementary targets. By in situ time-of-flight momentum microscopy, a Dirac conelike surface state with a Dirac point ≃300 meV below the Fermi energy was observed, in agreement with electronic structure-photoemission calculations. Only little additional spectral weight due to other states was observed at EF, which corroborates the identification of the topologically protected surface state and is highly relevant for spintronics applications.

Magnetic properties and magnetocaloric effect of HoCo3B2 compound

NASA Astrophysics Data System (ADS)

Zheng, X. Q.; Xu, J. W.; Zhang, H.; Zhang, J. Y.; Wang, S. G.; Zhang, Y.; Xu, Z. Y.; Wang, L. C.; Shen, B. G.

2018-05-01

A sample of HoCo3B2 compound was synthesized, and the magnetic and MCE properties were investigated. Compound shows a change corresponding to R-R (R = rare earth) sublattice magnetic order transition and the transition temperature is determined to be 11.8 K (TC). The characteristic of Arrott plots with positive slope around TC was observed, indicating a second-order phase transition. Based on isothermal magnetization data, together with Maxwell's relationship, the magnetic entropy change (-ΔSM) was calculated. The maximum -ΔSM reaches 7.8, 12.7 and 14.4 J/kg K for field range of 0-2 T, 0-5 T and 0-7 T, respectively. Accordingly, the value of RC (refrigerant capacity) is 99, 289 and 432 J/kg for above field ranges. The large MCE of HoCo3B2 compound indicates its potential application for magnetic refrigeration in low temperature range.

Large positive magnetoresistance in intermetallic compound NdCo2Si2

NASA Astrophysics Data System (ADS)

Roy Chowdhury, R.; Dhara, S.; Das, I.; Bandyopadhyay, B.; Rawat, R.

2018-04-01

The magnetic, magneto-transport and magnetocaloric properties of antiferromagnetic intermetallic compound NdCo2Si2 (TN = 32K) have been studied. The compound yields a positive magnetoresistance (MR) of about ∼ 123 % at ∼ 5K in 8 T magnetic field. The MR value is significantly large vis - a - vis earlier reports of large MR in intermetallic compounds, and possibly associated with the changes in magnetic structure of the compound. The large MR value can be explained in terms of field induced pseudo-gaps on Fermi surface.

Thermoelectric performance and the role of anti-site disorder in the 24-electron Heusler TiFe2Sn.

PubMed

Buffon, Malinda L C; Laurita, Geneva; Lamontagne, Leo; Levin, Emily E; Mooraj, Shahryar; Lloyd, Demetrious L; White, Natalie; Pollock, Tresa M; Seshadri, Ram

2017-10-11

Heusler compounds XY 2 Z with 24 valence electrons per formula unit are potential thermoelectric materials, given their thermal and chemical stability and their relatively earth-abundant constituent elements. We present results on the 24-electron compound TiFe 2 Sn here. First principles calculations on this compound suggest semiconducting behavior. A relatively flat conduction band that could be associated with a high Seebeck coefficient upon electron doping is found. A series of compounds have been prepared and characterized using a combination of synchrotron x-ray and neutron diffraction studies to understand the effects of site order/disorder phenomena and n-type doping. Samples fabricated by a three step processing approach were subjected to high temperature Seebeck and electrical resistivity measurements. Ti:Fe anti-site disorder is present in the stoichiometric compound and these defects are reduced when starting Ti-rich compositions are employed. Additionally, we investigate control of the Seebeck coefficient through the introduction of carriers through the substitution of Sb on the Sn site in these intrinsically p-type materials.

Magneto-transport and microstructure of Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5})/Cu lateral spin valves prepared by top-down microfabrication process

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

Ikhtiar,; Mitani, S.; Hono, K., E-mail: kazuhiro.hono@nims.go.jp

Heusler alloy-based lateral spin valves with ohmic contacts are prepared for the Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5})/Cu system by means of the top-down microfabrication process. The magneto-transport and microstructure are characterized to investigate the influence of the microfabrication route on the spin dependent transport of lateral spin valves systematically. A large non-local spin signal (△R{sub S}) of 17.3 mΩ is observed at room temperature, which is attributed to the highly spin-polarized Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5}) ferromagnet and the clean Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5})/Cu interfaces confirmed by transmission electron microscopy. Based on the general expression of one-dimensional spin diffusion model, we discuss themore » importance of interfacial spin polarization in Heusler alloy-based lateral spin valves.« less

Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

NASA Astrophysics Data System (ADS)

Kaur, Kulwinder; Rai, D. P.; Thapa, R. K.; Srivastava, Sunita

2017-07-01

We explore the structural, electronic, mechanical, and thermoelectric properties of a new half Heusler compound HfPtPb, an all metallic heavy element, recently proposed to be stable [Gautier et al., Nat. Chem. 7, 308 (2015)]. In this work, we employ density functional theory and semi-classical Boltzmann transport equations with constant relaxation time approximation. The mechanical properties, such as shear modulus, Young's modulus, elastic constants, Poisson's ratio, and shear anisotropy factor, have been investigated. The elastic and phonon properties reveal that this compound is mechanically and dynamically stable. Pugh's ratio and Frantsevich's ratio demonstrate its ductile behavior, and the shear anisotropic factor reveals the anisotropic nature of HfPtPb. The band structure predicts this compound to be a semiconductor with a band gap of 0.86 eV. The thermoelectric transport parameters, such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and lattice thermal conductivity, have been calculated as a function of temperature. The highest value of Seebeck coefficient is obtained for n-type doping at an optimal carrier concentration of 1.0 × 1020 e/cm3. We predict the maximum value of figure of merit (0.25) at 1000 K. Our investigation suggests that this material is an n-type semiconductor.

Thickness dependencies of structural and magnetic properties of cubic and tetragonal Heusler alloy bilayer films

NASA Astrophysics Data System (ADS)

Ranjbar, R.; Suzuki, K. Z.; Sugihara, A.; Ando, Y.; Miyazaki, T.; Mizukami, S.

2017-07-01

The thickness dependencies of the structural and magnetic properties for bilayers of cubic Co-based Heusler alloys (CCHAs: Co2FeAl (CFA), Co2FeSi (CFS), Co2MnAl (CMA), and Co2MnSi (CMS)) and D022-MnGa were investigated. Epitaxy of the B2 structure of CCHAs on a MnGa film was achieved; the smallest thickness with the B2 structure was found for 3-nm-thick CMS and CFS. The interfacial exchange coupling (Jex) was antiferromagnetic (AFM) for all of the CCHAs/MnGa bilayers except for unannealed CFA/MnGa samples. A critical thickness (tcrit) at which perpendicular magnetization appears of approximately 4-10 nm for the CMA/MnGa and CMS/MnGa bilayers was observed, whereas this thickness was 1-3 nm for the CFA/MnGa and CFS/MnGa films. The critical thickness for different CCHAs materials is discussed in terms of saturation magnetization (Ms) and the Jex .

Phase transition temperatures and magnetic entropy change in Ni-Mn-In-B based Heusler alloys

NASA Astrophysics Data System (ADS)

Pathak, Arjun; Gautam, Bhoj; Dubenko, Igor; Ali, Naushad

2008-03-01

One of the aspects of great attention of Heusler alloys is the large value of magnetic entropy change (δSM) and their possible application as a working material in magnetocaloric effect based magnetic refrigerators. It was reported earlier that Ni50Mn34.8In15.2 has first order martensitic transition temperature TM 212K, Curie temperature of austenitic phase TC 328K and δSM value associated with TM and TC are respectively 13 and -7 J/kg K [1]. In the present study, we are reporting the effect of partial substitution of In by B in Ni50Mn34.8In15.2 by AC susceptibility, thermal expansion, and magnetization measurements. We observed that substitution of boron sharply increase TM, and significantly enhance the δSM peak value higher than 30 J/kg K at TM 296K; however the δSM value remains almost same at TC. Therefore, the Ni-Mn-In-B based Heusler alloys will be potential material for the study of room temperature magnetic refrigerator materials. Reference: [1] A. K. Pathak, M. Khan, I. Dubenko, S. Stadler, and N. Ali, Appl. Phys. Lett. 90, 262504 (2007).

Measurements of sulfur compounds in CO 2 by diode laser atomic absorption spectrometry

NASA Astrophysics Data System (ADS)

Franzke, J.; Stancu, D. G.; Niemax, K.

2003-07-01

Two simple methods for the analysis of the total concentration of sulfur in CO 2 by diode laser atomic absorption spectrometry of excited, metastable sulfur atoms in a direct current discharge are presented. In the first method, the CO 2 sample gas is mixed with the plasma gas (Ar or He) while the second is based on reproducible measurements of the sulfur released from the walls in a helium discharge after being deposited as a result of operating the discharge in pure CO 2 sample gas. The detection limits obtained satisfy the requirements for the control of sulfur compounds in CO 2 used in the food and beverage industry.

Lateral spin valves with two-different Heusler-alloy electrodes on the same platform

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

Oki, S.; Yamada, S.; Tanikawa, K.

2013-11-18

Using room-temperature molecular beam epitaxy on Si(111), we demonstrate Heusler-alloy bilayers consisting of L2{sub 1}-Co{sub 2}FeSi (CFS) and D0{sub 3}-Fe{sub 3}Si (FS). By fabricating lateral spin valves with L2{sub 1}-CFS and D0{sub 3}-FS electrodes, we can see ideal spin signals even though we use one L2{sub 1}-CFS as a spin injector and another D0{sub 3}-FS as a spin detector. The difference in the spin absorption between L2{sub 1}-CFS and D0{sub 3}-FS can also be examined, and we find that the spin resistance of D0{sub 3}-FS is larger than that of L2{sub 1}-CFS. This work will be useful for understanding spinmore » transport in lateral spin-valve devices with different Heusler-alloy electrodes.« less

Recent Advances in Nanostructured Thermoelectric Half-Heusler Compounds

PubMed Central

Xie, Wenjie; Weidenkaff, Anke; Tang, Xinfeng; Zhang, Qingjie; Poon, Joseph; Tritt, Terry M.

2012-01-01

Half-Heusler (HH) alloys have attracted considerable interest as promising thermoelectric (TE) materials in the temperature range around 700 K and above, which is close to the temperature range of most industrial waste heat sources. The past few years have seen nanostructuing play an important role in significantly enhancing the TE performance of several HH alloys. In this article, we briefly review the recent progress and advances in these HH nanocomposites. We begin by presenting the structure of HH alloys and the different strategies that have been utilized for improving the TE properties of HH alloys. Next, we review the details of HH nanocomposites as obtained by different techniques. Finally, the review closes by highlighting several promising strategies for further research directions in these very promising TE materials. PMID:28348315

The electronic, structural and magnetic properties of Heusler compounds ZrCrCoZ(Z=B, Al, Ga, In): A first-principles study

NASA Astrophysics Data System (ADS)

Guo, R. K.; Liu, G. D.; Lin, T. T.; Wang, W.; Wang, L. Y.; Dai, X. F.

2018-02-01

It is predicted that the ZrCrCoZ(Z=B, Al, Ga, In) compounds with LiMnPbSn-type structure are half-metallic ferrimagnets with a large half-metallic gap by the first-principles calculations. The half-metallicity of the ZrCrCoZ(Z=B, Al, Ga, In) compounds are quite robust to the axial and uniaxial strain. The total magnetic moments in per unit cell are 4 μB for the ZrCrCoZ(Z=B, Al, Ga, In) compounds and follow the Slater-Pauling rule, which can be attributed to the great spin-splitting. The calculated formation energies are negative for all the ZrCrCoZ(Z=B, Al, Ga, In) compounds, which indicates that those compounds are in the thermodynamic stability and the possibility of synthesis in experiment.

Low Temperature Electrical Spin Injection from Highly Spin Polarized Co₂CrAl Heusler Alloy into p-Si.

PubMed

Kar, Uddipta; Panda, J; Nath, T K

2018-06-01

The low temperature spin accumulation in p-Si using Co2CrAl/SiO2 tunnel junction has been investigated in detail. The heterojunction has been fabricated using electron beam evaporation (EBE) technique. The 3-terminal contacts in Hanle geometry has been made for spin transport measurements. The electrical transport properties have been investigated at different isothermal conditions in the temperature range of 10-300 K. The current-voltage characteristics of the junction shows excellent rectifying magnetic diode like behaviour in lower temperature range (below 200 K). At higher temperature, the junction shows nonlinear behaviour without rectifying characteristics. We have observed spin accumulation signal in p-Si semiconductor using SiO2/Co2CrAl tunnel junction in the low temperature regime (30-100 K). Hence the highly spin polarized Full Heusler alloys compounds, like Co2CrAl etc., are very attractive and can act as efficient tunnel device for spin injection in the area of spintronics devices in near future. The estimated spin life time is τ = 54 pS and spin diffusion length inside p-Si is LSD = 289 nm at 30 K for this heterostructure.

Electron and phonon transport in Co-doped FeV0.6Nb0.4Sb half-Heusler thermoelectric materials

NASA Astrophysics Data System (ADS)

Fu, Chenguang; Liu, Yintu; Xie, Hanhui; Liu, Xiaohua; Zhao, Xinbing; Jeffrey Snyder, G.; Xie, Jian; Zhu, Tiejun

2013-10-01

The electron and phonon transport characteristics of n-type Fe1-xCoxV0.6Nb0.4Sb half-Heusler thermoelectric compounds is analyzed. The acoustic phonon scattering is dominant in the carrier transport. The deformation potential of Edef = 14.1 eV and the density of state effective mass m* ≈ 2.0 me are derived under a single parabolic band assumption. The band gap is calculated to be ˜0.3 eV. Electron and phonon mean free paths are estimated based on the low and high temperature measurements. The electron mean free path is higher than the phonon one above room temperature, which is consistent with the experimental result that the electron mobility decreases more than the lattice thermal conductivity by grain refinement to enhance boundary scattering. A maximum ZT value of ˜0.33 is obtained at 650 K for x = 0.015, an increase by ˜60% compared with FeVSb. The optimal doping level is found to be ˜3.0 × 1020 cm-3 at 600 K.

Magnetic structures of REPdBi half-Heusler bismuthides (RE = Gd, Tb, Dy, Ho, Er)

NASA Astrophysics Data System (ADS)

Pavlosiuk, Orest; Fabreges, Xavier; Gukasov, Arsen; Meven, Martin; Kaczorowski, Dariusz; Wiśniewski, Piotr

2018-05-01

We present results of neutron diffraction on single crystals of several equiatomic ternary compounds of rare-earth elements with palladium and bismuth, crystallizing with cubic MgAgAs-type structure (half-Heusler phases). Band structure calculations showed that many members of that family possess electronic band inversion, which may lead to occurrence of topological insulator or topological semimetal. But even for the compounds without intrinsic band inversion another way of topologically non-trivial state realization, through a specific antiferromagnetic order, has been theoretically proposed. Our results show that the antiferromagnetic structures of all studied bismuthides are characterized by the propagation vector, allowing for antiferromagnetic topological insulator state. Therefore, the antiferromagnetic representatives of half-Heusler family are excellent candidates for extended investigations of coexistence of superconductivity, magnetic order and non-trivial topology of electronic states.

Doping effects on structural and magnetic properties of Heusler alloys Fe2Cr1-xCoxSi

NASA Astrophysics Data System (ADS)

Liu, Yifan; Ren, Lizhu; Zheng, Yuhong; He, Shikun; Liu, Yang; Yang, Ping; Yang, Hyunsoo; Teo, Kie Leong

2018-05-01

In this work, 30nm Fe2Cr1-xCoxSi (FCCS) magnetic films were deposited on Cr buffered MgO (100) substrates by sputtering. Fe2Cr0.5Co0.5Si exhibits the largest magnetization and optimal ordered L21 cubic structure at in-situ annealing temperature (Tia) of 450°C. The Co composition dependence of crystalline structures, surface morphology, defects, lattice distortions and their correlation with the magnetic properties are analyzed in detail. The Co-doped samples show in-plane M-H loops with magnetic squareness ratio of 1 and increasing anisotropy energy density with Co composition. Appropriate Co doping composition promotes L21 phase but higher Co composition converts L21 to B2 phase. Doping effect and lattice mismatch both are proved to increase the defect density. In addition, distortions of the FCCS lattice are found to be approximately linear with Co composition. The largest lattice distortion (c/a) is 0.969 for Fe2Cr0.25Co0.75Si and the smallest is 0.983 for Fe2CrSi. Our analyses suggest that these tetragonal distortions mainly induced by an elastic stress from Cr buffer account for the large in-plane anisotropy energy. This work paves the way for further tailoring the magnetic and structural properties of quaternary Heusler alloys.

Methods to induce perpendicular magnetic anisotropy in full-Heusler Co2FeSi thin layers in a magnetic tunnel junction structure

NASA Astrophysics Data System (ADS)

Shinohara, Koki; Suzuki, Takahiro; Takamura, Yota; Nakagawa, Shigeki

2018-05-01

In this study, to obtain perpendicular magnetic tunnel junctions (p-MTJs) using half-metallic ferromagnets (HMFs), several methods were developed to induce perpendicular magnetic anisotropy (PMA) in full-Heusler Co2FeSi (CFS) alloy thin layers in an MTJ multilayer composed of a layered CFS/MgO/CFS structure. Oxygen exposure at 2.0 Pa for 10 min after deposition of the bottom CFS layer was effective for obtaining PMA in the CFS layer. One of the reasons for the PMA is the formation of nearly ideal CFS/MgO interfaces due to oxygen exposure before the deposition of the MgO layer. The annealing process was effective for obtaining PMA in the top CFS layer capped with a Pd layer. PMA was clearly observed in the top CFS layer of a Cr(40 nm)/Pd(50 nm)/bottom CFS(0.6 nm)/MgO(2.0 nm)/top CFS(0.6 nm)/ Pd(10 nm) multilayer, where the top CFS and Pd thin films were deposited at RT and subsequently annealed at 300°C. In addition to the continuous layer growth of the films, the crystalline orientation alignment at the top CFS/Pd interface probably attributes to the origin of PMA at the top CFS layer.

Magnetic ground state of the layered honeycomb compound Na2Co2TeO6

NASA Astrophysics Data System (ADS)

Bera, A. K.; Yusuf, S. M.

2018-04-01

The magnetic correlations in the 2D layered honeycomb compound Na2Co2TeO6 has been investigated. The temperature dependent susceptibility curve reveals a transition to the magnetically ordered state at TN ˜ 25 K. The temperature dependent neutron diffraction study confirms an antiferromagnetic ordering below TN. The magnetic ground state is determined to be a zigzag antiferromagnet that appears due to competing exchange interactions beyond nearest neighbors. The moments align along the crystallographic b axis with reduced ordered magnetic moment values of 2.72(2) μB/Co2+ and 2.52(3) μB/Co2+ for two Co sites, respectively. In comparison to the theoretical phase diagram the determined zigzag antiferromagnetic ground state suggests that the compound Na2Co2TeO6 is situated in the proximity to the quantum spin liquid state in the phase diagram.

Biphasic thermoelectric materials derived from the half-Heusler/full-Heusler system Ti-Ni-Sn

NASA Astrophysics Data System (ADS)

Douglas, Jason Everett

Among the possible avenues for increasing the efficiency of global energy usage, thermoelectrics are an exciting, solid-state option. Thermoelectric materials, which convert an internal temperature gradient into a voltage and vice versa, have found applications in refrigeration as well as power generation from waste heat. TiNiSn, a semiconductor of the half-Heusler (hH) crystal structure, is of particular interest due to its very favorable electronic transport properties, conductivity (sigma) and Seebeck coefficient ( S), at relevant temperature regimes (between 600 K and 900 K). Unfortunately, its overall efficiency is hampered by a comparatively high thermal conductivity (kappa). In the design of thermoelectric materials, a number of approaches have been taken to increase the thermoelectric figure of merit, ZT = ( S2sigma/kappa)T, where T is temperature. In this work we examine how microstructure can be used to alter these thermoelectric propertiesin a biphasic Ti-Ni-Sn materials containing full-Heusler (fH) TiNi2Sn embedded within hH thermoelectric TiNiSn. We explored a wide range of Ni compositions in TiNi1+xSn--from stoichiometric TiNiSn to high Heusler volume fraction, TiNi1.25Sn--materials prepared by levitation induction melting followed by annealing. Phase distributions and microstructure were characterized using synchrotron x-ray diffraction and optical and electron microscopy. In a sample of the nominal composition TiNi1.15Sn, a significant decrease in thermal conductivity (about 30%) is observed for the biphasic material despite the metallic second-phase particles existing at the micrometer scale; a 50% increase in the electrical conductivity is also measured. These result in a maximum figure of merit, ZT, of 0.44 at 800 K, which is 25% greater than is observed for the x = 0 sample. Density functional theory calculations using hybrid functionals were performed to determine band alignments between the half- and full-Heusler compounds, as well as

Effects of elevated CO2 and temperature on Gynostemma pentaphyllum physiology and bioactive compounds.

PubMed

Chang, Jia-Dong; Mantri, Nitin; Sun, Bin; Jiang, Li; Chen, Ping; Jiang, Bo; Jiang, Zhengdong; Zhang, Jialei; Shen, Jiahao; Lu, Hongfei; Liang, Zongsuo

2016-06-01

Recently, an important topic of research has been how climate change is seriously threatening the sustainability of agricultural production. However, there is surprisingly little experimental data regarding how elevated temperature and CO2 will affect the growth of medicinal plants and production of bioactive compounds. Here, we comprehensively analyzed the effects of elevated CO2 and temperature on the photosynthetic process, biomass, total sugars, antioxidant compounds, antioxidant capacity, and bioactive compounds of Gynostemma pentaphyllum. Two different CO2 concentrations [360 and 720μmolmol(-1)] were imposed on plants grown at two different temperature regimes of 23/18 and 28/23°C (day/night) for 60days. Results show that elevated CO2 and temperature significantly increase the biomass, particularly in proportion to inflorescence total dry weight. The chlorophyll content in leaves increased under the elevated temperature and CO2. Further, electron transport rate (ETR), photochemical quenching (qP), actual photochemical quantum yield (Yield), instantaneous photosynthetic rate (Photo), transpiration rate (Trmmol) and stomatal conductance (Cond) also increased to different degrees under elevated CO2 and temperature. Moreover, elevated CO2 increased the level of total sugars and gypenoside A, but decreased the total antioxidant capacity and main antioxidant compounds in different organs of G. pentaphyllum. Accumulation of total phenolics and flavonoids also decreased in leaves, stems, and inflorescences under elevated CO2 and temperature. Overall, our data indicate that the predicted increase in atmospheric temperature and CO2 could improve the biomass of G. pentaphyllum, but they would reduce its health-promoting properties. Copyright © 2016 Elsevier GmbH. All rights reserved.

Magnetic, electronic transport and magneto-transport behaviours of (Co1-xMnx)2P compounds

NASA Astrophysics Data System (ADS)

Sun, N. K.; Zhang, Y. Q.; Li, Y. B.; Li, D.; Li, W. F.; Liu, W.; Zhao, X. G.; Zhang, Z. D.

2006-10-01

Magnetic, electronic transport and magneto-transport behaviours of (Co1-xMnx)2P (0.55 <= x <= 0.675) compounds have been systematically investigated. A typical metallic-conductivity behaviour is observed in the ferromagnetic compound (Co0.45Mn0.55)2P. The increase in the Mn concentration gives rise to dramatic changes in magnetic, electronic transport and magneto-transport behaviours. With increasing temperature, a first-order phase transition from antiferromagnetism to ferromagnetism takes place at about 145 K, 185 K and 240 K for x = 0.60, 0.625 and 0.65, respectively. (Co0.4Mn0.6)2P and (Co0.375Mn0.625)2P compounds experience a metal-insulator transition (Anderson transition) with decreasing temperature. An external magnetic field of 5 T strongly influences the Anderson transition, lowering the transition temperature from 80 to 55 K for (Co0.4Mn0.6)2P and from 115 to 70 K for (Co0.375Mn0.625)2P. In contrast with this metal-insulator transition, an insulating behaviour appears in the temperature range from 10 to 300 K for (Co0.35Mn0.65)2P and (Co0.325Mn0.675)2P compounds. Below the antiferromagnetic-ferromagnetic transition temperature TAF-F, a metamagnetic transition can be induced by an external magnetic field. The metamagnetic transition is accompanied by a maximum magnetoresistance ratio of -7%, -6.3% or -3.7% at 5 T in the (Co0.4Mn0.6)2P, (Co0.375Mn0.625)2P or (Co0.35Mn0.65)2P compound at 10 K. The mechanisms of magnetoresistive behaviours are discussed in terms of the formation of a super-zone gap in the antiferromagnetic state.

Design of Heusler Precipitation Strengthened NiTi- and PdTi-Base SMAs for Cyclic Performance

NASA Astrophysics Data System (ADS)

Frankel, Dana J.; Olson, Gregory B.

2015-06-01

For a wide range of actuation applications, the performance of NiTi-based shape memory alloys is limited by cyclic instability associated with accommodation slip. For medical applications, low-Ni compositions are also desirable. Increasing yield strength via precipitation of a coherent nanoscale Ni2TiAl-type Heusler phase from a supersaturated B2 matrix is an effective approach for eliminating slip in order to improve the stability of the functional response and increase the structural fatigue life. Quaternary additions that partition into the L21 Heusler phase, such as Zr or Pd, are favorable for reducing interphase misfit and maintaining coherency during aging. Phase relations and precipitation kinetics in quaternary Ni(TiZrAl), low-Ni (PdNi)(TiAl), and Ni-free (PdFe)(TiAl) systems are summarized from TEM and atom probe tomography data in the literature. Strengthening behavior during isothermal aging is compared in the NiTiZrAl and PdNiTiAl systems, and recent work characterizing a high-strength, low-Ni "Hybrid" (PdNi)(TiZrAl) alloy is presented. A systems design approach is taken in which an optimal microstructure for peak strengthening is identified while other property objectives such as transformation temperature, misfit, radiopacity, and biocompatibility are satisfied.

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).

Transformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compound.

PubMed

Zelený, Martin; Straka, Ladislav; Sozinov, Alexei; Heczko, Oleg

2018-05-08

In order to explain the formation of low-temperature phases in stoichiometric Ni 2 MnGa magnetic shape memory alloy, we investigate the phase transformation paths from cubic austenite with Heusler structure to low-symmetry martensitic structures. We used ab initio calculations combined with the generalized solid state nudged elastic band method to determine the minimum energy path and corresponding changes in crystal lattice. The four-, five-, and seven-layered modulated phases of martensite (4O, 10M, and 14M) are built as the relaxed nanotwinned non-modulated (NM) phase. Despite having a total energy larger than the other martensitic phases, the 10M phase will spontaneously form at 0 K, because there is no energy barrier on the path and the energy decreases with a large negative slope. Moreover, a similar negative slope in the beginning of path is found also for the transformation to the 6M premartensite, which appears as a local minimum on the path leading further to 10M martensite. Transformation paths to other structures exhibit more or less significant barriers in the beginning hindering such a transformation from austenite. These findings correspond to experiment and demonstrates that the kinetics of the transformation is decisive for the selection of the particular low-symmetry structure.

Size dependence of vortex-type spin torque oscillation in a Co2Fe0.4Mn0.6Si Heusler alloy disk

NASA Astrophysics Data System (ADS)

Seki, T.; Kubota, T.; Yamamoto, T.; Takanashi, K.

2018-02-01

This paper reports the systematic investigation of vortex-type spin torque oscillation in circular disks of highly spin-polarized Co2Fe0.4Mn0.6Si (CFMS) Heusler alloys. We fabricated the current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) devices with various disk diameters (D) using the layer stack of CFMS/Ag3Mg/CFMS. The gyrotropic motion of the vortex core was successfully excited for the CFMS circular disks with 0.2 µm  ⩽  D  ⩽  0.3 µm. The CPP-GMR device with D  =  0.2 µm exhibited the Q factor of more than 5000 and the large output power of 0.4 nW owing to the high coherency of vortex dynamics and the high spin-polarization of CFMS. However, the Q factor was remarkably decreased as D was reduced from 0.2 µm to 0.14 µm. The comparison with the calculated resonance frequencies suggested that this degradation of the Q factor was due to the transition of the oscillation mode from the vortex mode to other modes such as the low-coherent out-of-plane precession mode. The present experimental results also suggest that there exists an adequate disk size for the enhanced Q factor of the vortex-type spin torque oscillation.

Composition induced metal-insulator quantum phase transition in the Heusler type Fe2VAl.

PubMed

Naka, Takashi; Nikitin, Artem M; Pan, Yu; de Visser, Anne; Nakane, Takayuki; Ishikawa, Fumihiro; Yamada, Yuh; Imai, Motoharu; Matsushita, Akiyuki

2016-07-20

We report the magnetism and transport properties of the Heusler compound Fe2+x V1-x Al at  -0.10  ⩽  x  ⩽  0.20 under pressure and a magnetic field. A metal-insulator quantum phase transition occurred at x  ≈  -0.05. Application of pressure or a magnetic field facilitated the emergence of finite zero-temperature conductivity σ 0 around the critical point, which scaled approximately according to the power law (P  -  P c ) (γ) . At x  ⩽  -0.05, a localized paramagnetic spin appeared, whereas above the ferromagnetic quantum critical point at x  ≈  0.05, itinerant ferromagnetism was established. At the quantum critical points at x  =  -0.05 and 0.05, the resistivity and specific heat exhibited singularities characteristic of a Griffiths phase appearing as an inhomogeneous electronic state.

Microstructure and magnetism of Co2FeAl Heusler alloy prepared by arc and induction melting compared with planar flow casting

NASA Astrophysics Data System (ADS)

Titov, A.; Jiraskova, Y.; Zivotsky, O.; Bursik, J.; Janickovic, D.

2018-04-01

This paper is devoted to investigations of the structural and magnetic properties of the Co2FeAl Heusler alloy produced by three technologies. The alloys prepared by arc and induction melting have resulted in coarse-grained samples in contrast to the fine-grained ribbon-type sample prepared by planar flow casting. Scanning electron microscopy completed by energy dispersive X-ray spectroscopy, X-ray diffraction, Mössbauer spectroscopy, and magnetic methods sensitive to both bulk and surface were applied. The chemical composition was slightly different from the nominal only for the ribbon sample. From the viewpoint of magnetic properties, the bulk coercivity and remnant magnetization have followed the structure influenced by the technology used. Saturation magnetization was practically the same for samples prepared by arc and induction melting, whereas the magnetization of ribbon is slightly lower due to a higher Al content at the expense of iron and cobalt. The surface magnetic properties were markedly influenced by anisotropy, grain size, and surface roughness of the samples. The surface roughness and brittleness of the ribbon-type sample did not make domain structure observation possible. The other two samples could be well polished and their highly smooth surface has enabled domain structure visualization by both magneto-optical Kerr microscopy and magnetic force microscopy.

Anisotropy in layered half-metallic Heusler alloy superlattices

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

Azadani, Javad G.; Munira, Kamaram; Sivakumar, Chockalingam

2016-01-28

We show that when two Heusler alloys are layered in the [001], [110], or [111] directions for various thicknesses to form a superlattice, the Slater-Pauling rule may still be satisfied and the resulting superlattice is often half-metallic with gaps comparable to or larger than those of its constituents. In addition, uniaxial magnetocrystalline anisotropy is induced because of the differences in the electronic structure of the two Heuslers in the superlattice. Various full-full, full-half, and half-half Heusler superlattices are studied, and potential half-metallic superlattices with perpendicular magnetocrystalline anisotropy are identified.

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

Felser, Claudia, E-mail: felser@cpfs.mpg.de; Wollmann, Lukas; Chadov, Stanislav

Heusler compounds are a remarkable class of materials with more than 1000 members and a wide range of extraordinary multi-functionalities including halfmetallic high-temperature ferri- and ferromagnets, multi-ferroics, shape memory alloys, and tunable topological insulators with a high potential for spintronics, energy technologies, and magneto-caloric applications. The tunability of this class of materials is exceptional and nearly every functionality can be designed. Co{sub 2}-Heusler compounds show high spin polarization in tunnel junction devices and spin-resolved photoemission. Manganese-rich Heusler compounds attract much interest in the context of spin transfer torque, spin Hall effect, and rare earth free hard magnets. Most Mn{sub 2}-Heuslermore » compounds crystallize in the inverse structure and are characterized by antiparallel coupling of magnetic moments on Mn atoms; the ferrimagnetic order and the lack of inversion symmetry lead to the emergence of new properties that are absent in ferromagnetic centrosymmetric Heusler structures, such as non-collinear magnetism, topological Hall effect, and skyrmions. Tetragonal Heusler compounds with large magneto crystalline anisotropy can be easily designed by positioning the Fermi energy at the van Hove singularity in one of the spin channels. Here, we give a comprehensive overview and a prospective on the magnetic properties of Heusler materials.« less

Discovery of Intermetallic Compounds from Traditional to Machine-Learning Approaches.

PubMed

Oliynyk, Anton O; Mar, Arthur

2018-01-16

Intermetallic compounds are bestowed by diverse compositions, complex structures, and useful properties for many materials applications. How metallic elements react to form these compounds and what structures they adopt remain challenging questions that defy predictability. Traditional approaches offer some rational strategies to prepare specific classes of intermetallics, such as targeting members within a modular homologous series, manipulating building blocks to assemble new structures, and filling interstitial sites to create stuffed variants. Because these strategies rely on precedent, they cannot foresee surprising results, by definition. Exploratory synthesis, whether through systematic phase diagram investigations or serendipity, is still essential for expanding our knowledge base. Eventually, the relationships may become too complex for the pattern recognition skills to be reliably or practically performed by humans. Complementing these traditional approaches, new machine-learning approaches may be a viable alternative for materials discovery, not only among intermetallics but also more generally to other chemical compounds. In this Account, we survey our own efforts to discover new intermetallic compounds, encompassing gallides, germanides, phosphides, arsenides, and others. We apply various machine-learning methods (such as support vector machine and random forest algorithms) to confront two significant questions in solid state chemistry. First, what crystal structures are adopted by a compound given an arbitrary composition? Initial efforts have focused on binary equiatomic phases AB, ternary equiatomic phases ABC, and full Heusler phases AB 2 C. Our analysis emphasizes the use of real experimental data and places special value on confirming predictions through experiment. Chemical descriptors are carefully chosen through a rigorous procedure called cluster resolution feature selection. Predictions for crystal structures are quantified by evaluating

Signature of a highly spin polarized resonance state at Co2MnSi(0 0 1)/Ag(0 0 1) interfaces

NASA Astrophysics Data System (ADS)

Lidig, Christian; Minár, Jan; Braun, Jürgen; Ebert, Hubert; Gloskovskii, Andrei; Kronenberg, Alexander; Kläui, Mathias; Jourdan, Martin

2018-04-01

We investigated interfaces of halfmetallic Co2MnSi(1 0 0) Heusler thin films with Ag(1 0 0), Cr(1 0 0), Cu and Al layers relevant for spin valves by high energy x-ray photoemission spectroscopy (HAXPES). Experiments on Co2MnSi samples with an Ag(1 0 0) interface showed a characteristic spectral shoulder feature close to the Fermi edge, which is strongly diminished or suppressed at Co2MnSi (1 0 0) interfaces with the other metallic layers. This feature is found to be directly related to the Co2MnSi(1 0 0) layer, as reflected by control experiments with reference non-magnetic films, i.e. without the Heusler layer. By comparison with HAXPES calculations, the shoulder feature is identified as originating from an interface state related to a highly spin polarized surface resonance of Co2MnSi (1 0 0).

Temperature-dependence of current-perpendicular-to-the-plane giant magnetoresistance spin-valves using Co{sub 2}(Mn{sub 1−x}Fe{sub x})Ge Heusler alloys

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

Page, M. R.; Nakatani, T. M., E-mail: nakatani.tomoya@nims.go.jp; Stewart, D. A.

2016-04-21

The properties of Co{sub 2}(Mn{sub 1−x}Fe{sub x})Ge (CMFG) (x = 0–0.4) Heusler alloy magnetic layers within polycrystalline current-perpendicular-to-the plane giant magnetoresistance (CPP-GMR) spin-valves are investigated. CMFG films annealed at 220–320 °C exhibit partly ordered B2 structure with an order parameter S{sub B2} = 0.3–0.4, and a lower S{sub B2} was found for a higher Fe content. Nevertheless, CPP-GMR spin-valve devices exhibit a relatively high magnetoresistance ratio of ∼13% and a magnetoresistance-area product (ΔRA) of ∼6 mΩ μm{sup 2} at room temperature, which is almost independent of the Fe content in the CMFG films. By contrast, at low temperatures, ΔRA clearly increases with higher Fe content,more » despite the lower B2 ordering for increasing the Fe content. Indeed, first-principles calculations reveal that the CMFG alloy with a partially disordered B2 structure has a greater density of d-state at the Fermi level in the minority band compared to the Fe-free (Co{sub 2}MnGe) alloy. This could explain the larger ΔRA measured on CMFG at low temperatures by assuming that s-d scattering mainly determines the spin asymmetry of resistivity as described in Mott's theory.« 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.

Novel Co(III)/Co(II) mixed valence compound [Co(bapen)Br2]2[CoBr4] (bapen = N,N‧-bis(3-aminopropyl)ethane-1,2-diamine): Synthesis, crystal structure and magnetic properties

NASA Astrophysics Data System (ADS)

Smolko, Lukáš; Černák, Juraj; Kuchár, Juraj; Miklovič, Jozef; Boča, Roman

2016-09-01

Green crystals of Co(III)/Co(II) mixed valence compound [Co(bapen)Br2]2[CoBr4] (bapen = N,N‧-bis(3-aminopropyl)ethane-1,2-diamine) were isolated from the aqueous system CoBr2 - bapen - HBr, crystallographically studied and characterized by elemental analysis and IR spectroscopy. Its ionic crystal structure is built up of [Co(bapen)Br2]+ cations and [CoBr4]2- anions. The Co(III) central atoms within the complex cations are hexacoordinated (donor set trans-N4Br2) with bromido ligands placed in the axial positions. The Co(II) atoms exhibit distorted tetrahedral coordination. Beside ionic forces weak Nsbnd H⋯Br intermolecular hydrogen bonding interactions contribute to the stability of the structure. Temperature variable magnetic measurements confirm the S = 3/2 behavior with the zero-field splitting of an intermediate strength: D/hc = 8.7 cm-1.

Switchable Ni–Mn–Ga Heusler nanocrystals

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

Zayak, Alexey T.; Beckman, Scott P.; Tiago, Murilo L.

2008-10-02

Here, we examined bulk-like Heusler nanocrystals using real-space pseudopotentials constructed within density functional theory. The nanocrystals were made of various compositions of Ni-Mn-Ga in the size range from 15 up to 169 atoms. Among these compositions, the closest to the stoichiometric Ni 2MnGa were found to be the most stable. The Ni-based nanocrystals retained a tendency for tetragonal distortion, which is inherited from the bulk properties. Surface effects suppress the tetragonal structure in the smaller Ni-based nanocrystals, while bigger nanocrystals develop a bulk-like tetragonal distortion. We suggest the possibility of switchable Ni-Mn-Ga nanocrystals, which could be utilized for magnetic nano-shape-memorymore » applications.« less

Phase stability, magnetic, electronic, half-metallic and mechanical properties of a new equiatomic quaternary Heusler compound ZrRhTiIn: A first-principles investigation

NASA Astrophysics Data System (ADS)

Wang, Jia-Xing; Chen, Z. B.; Gao, Y. C.

2018-05-01

In this manuscript, we have studied the electronic, magnetic, half-metallic and mechanical properties of a new Zr-based equiatomic quaternary Heusler (EQH) compound, ZrRhTiIn using first-principles calculations. The generalized gradient approximation (GGA) calculation results imply that at its equilibrium lattice constant of 6.70 Å, ZrRhTiIn is a half-metallic material (HMM) with a considerable band gap (Ebg) of 0.530 eV and a spin-filter/half-metallic band-gap (EHM) of 0.080 eV in the minority-spin channel. For ZrRhTiIn, the formation energy of -2.738 eV and the cohesive energy of 21.38 eV indicate that it is a thermodynamically stable material according to theory. The minority-spin EHM arises from the hybridization among Zr-4d, Ti-3d and Rh-4d electrons. The calculated total magnetic moment of ZrRhTiIn is 2 μB, meeting the well-known Slater-Pauling rule Mt = Zt -18. Furthermore, uniform strain and tetragonal strain were applied in this work to examine the magneto-electronic and half-metallic behaviors of the ZrRhTiIn system. Finally, we show that ZrRhTiIn is mechanically stable, ductile and anisotropic.

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.

Perpendicular Magnetic Anisotropy in Heusler Alloy Films and Their Magnetoresistive Junctions

PubMed Central

Frost, William; Samiepour, Marjan

2018-01-01

For the sustainable development of spintronic devices, a half-metallic ferromagnetic film needs to be developed as a spin source with exhibiting 100% spin polarisation at its Fermi level at room temperature. One of the most promising candidates for such a film is a Heusler-alloy film, which has already been proven to achieve the half-metallicity in the bulk region of the film. The Heusler alloys have predominantly cubic crystalline structures with small magnetocrystalline anisotropy. In order to use these alloys in perpendicularly magnetised devices, which are advantageous over in-plane devices due to their scalability, lattice distortion is required by introducing atomic substitution and interfacial lattice mismatch. In this review, recent development in perpendicularly-magnetised Heusler-alloy films is overviewed and their magnetoresistive junctions are discussed. Especially, focus is given to binary Heusler alloys by replacing the second element in the ternary Heusler alloys with the third one, e.g., MnGa and MnGe, and to interfacially-induced anisotropy by attaching oxides and metals with different lattice constants to the Heusler alloys. These alloys can improve the performance of spintronic devices with higher recording capacity. PMID:29324709

Enzyme-based CO2 capture for advanced life support

NASA Technical Reports Server (NTRS)

Ge, Jijun; Cowan, Robert M.; Tu, Chingkuang; McGregor, Martin L.; Trachtenberg, Michael C.

2002-01-01

Elevated CO2 levels in air can lead to impaired functioning and even death to humans. Control of CO2 is critical in confined spaces that have little physical or biological buffering capacity (e.g., spacecraft, submarines, or aircraft). A novel enzyme-based contained liquid membrane bioreactor was designed for CO2 capture and certain application cases are reported in this article. The results show that the liquid layer accounts for the major transport resistance. With addition of carbonic anhydrase, the transport resistance decreased by 71%. Volatile organic compounds of the type and concentration expected to be present in either the crew cabin or a plant growth chamber did not influence carbonic anhydrase activity or reactor operation during 1-day operation. Alternative sweep method studies, examined as a means of eliminating consumables, showed that the feed gas could be used successfully in a bypass mode when combined with medium vacuum pressure (-85 kPa) to achieve CO2 separation comparable to that with an inert sweep gas. The reactor exhibited a selectivity for CO2 versus N2 of 1400:1 and CO2 versus O2 is 866:1. The CO2 permeance was 1.44 x 10(-7) mol m-2 Pa-1 s-1 (4.3 x 10(-4) cm3 cm-2 s-1 cmHg-1) at a feed concentration of 0.1% CO2. These data show that the enzyme-based contained liquid membrane is a promising candidate technology that may be suitable for NASA applications to control CO2 in the crew or plant chambers.

Synthesis and characterization of Fe-Ti-Sb intermetallic compounds: Discovery of a new Slater-Pauling phase

NASA Astrophysics Data System (ADS)

Naghibolashrafi, N.; Keshavarz, S.; Hegde, Vinay I.; Gupta, A.; Butler, W. H.; Romero, J.; Munira, K.; LeClair, P.; Mazumdar, D.; Ma, J.; Ghosh, A. W.; Wolverton, C.

2016-03-01

Compounds of Fe, Ti, and Sb were prepared using arc melting and vacuum annealing. Fe2TiSb , expected to be a full Heusler compound crystallizing in the L 21 structure, was shown by XRD and SEM analyses to be composed of weakly magnetic grains of nominal composition Fe1.5TiSb with iron-rich precipitates in the grain boundaries. FeTiSb, a composition consistent with the formation of a half-Heusler compound, also decomposed into Fe1.5TiSb grains with Ti-Sb rich precipitates and was weakly magnetic. The dominant Fe1.5TiSb phase appears to crystallize in a defective L 21 -like structure with iron vacancies. Based on this finding, a first-principles DFT-based binary cluster expansion of Fe and vacancies on the Fe sublattice of the L 21 structure was performed. Using the cluster expansion, we computationally scanned >103 configurations and predict a novel, stable, nonmagnetic semiconductor phase to be the zero-temperature ground state. This new structure is an ordered arrangement of Fe and vacancies, belonging to the space group R 3 m , with composition Fe1.5TiSb , i.e., between the full- and half-Heusler compositions. This phase can be visualized as alternate layers of L 21 phase Fe2TiSb and C 1b phase FeTiSb, with layering along the [111] direction of the original cubic phases. Our experimental results on annealed samples support this predicted ground-state composition, but further work is required to confirm that the R 3 m structure is the ground state.

HIGH TEMPERATURE ADSORPTION OF CO2 ON VARIOUS HYDROTALCITE-LIKE COMPOUNDS

EPA Science Inventory

This study describes and quantifies how substitution of the divalent cation and interlayer charge compensating anions affect the CO2 adsorptive capacity of various hydrotalcite-like compounds (Htlcs). Physical and chemical properties of the Htlcs were evaluated using a number of ...

Phase transitions, magnetotransport and magnetocaloric effects in a new family of quaternary Ni-Mn-In-Z Heusler alloys.

PubMed

Kazakov, Alexander; Prudnikov, Valerii; Granovsky, Alexander; Perov, Nikolai; Dubenko, Igor; Pathak, Arjun Kumar; Samanta, Tapas; Stadler, Shane; Ali, Naushad; Zhukov, Arcady; Ilyin, Maxim; Gonzalez, Julian

2012-09-01

The magnetic, magnetotransport, and magnetocaloric properties near compound phase transitions in Ni50Mn35In14Z (Z = In, Ge, Al), and Ni48Co2Mn35In15 Heusler alloys have been studied using VSM and SQUID magnetometers (at magnetic fields (H) up to 5 T), four-probe method (at H = 0.005-1.5 T), and an adiabatic magnetocalorimeter (for H changes up to deltaH = 1.8 T), respectively. The martensitic transformation (MT) is accompanied by large magnetoresistance (up to 70%), a significant change in resistivity (up to 200%), and a sign reversal of the ordinary Hall effect coefficient, all related to a strong change in the electronic spectrum at the MT. The field dependences of the Hall resistance are complex in the vicinity of the MT, indicating a change in the relative concentrations of the austenite and martensite phases at strong fields. Negative and positive changes in adiabatic temperatures of about -2 K and +2 K have been observed in the vicinity of MT and Curie temperatures, respectively, for deltaH = 1.8 T.

Crystal orientation dependence of band matching in all-B2-trilayer current-perpendicular-to-plane giant magnetoresistance pseudo spin-valves using Co{sub 2}Fe(Ge{sub 0.5}Ga{sub 0.5}) Heusler alloy and NiAl spacer

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

Chen, Jiamin; Hono, K., E-mail: kazuhiro.hono@nims.go.jp; Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-2-1, Sengen, Tsukuba 305-0047

2015-05-07

We have experimentally investigated the crystal orientation dependence of band matching in current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) pseudo-spin-valves using Co{sub 2}Fe(Ge{sub 0.5}Ga{sub 0.5}) (CFGG) Heusler alloy ferromagnetic layer and NiAl spacer. The high quality epitaxial CFGG/NiAl/CFGG all-B2-trilayers structure devices were fabricated on both MgO(001) and sapphire (112{sup ¯}0) single crystal substrates to create (001) and (110) crystal orientations. Same magneto-transport properties were observed from these two differently orientated devices indicating that there is no or little orientation dependence of band matching on MR output. We also found that all-B2-trilayer structure was free of lattice matching influence depending on the crystal orientation,more » which made it a good candidate for CPP-GMR device.« less

Hybridization gap in the semiconducting compound SrIr 4In 2Ge 4

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

Calta, Nicholas P.; Im, Jino; Fang, Lei

Here, large single crystals of SrIr 4In 2Ge 4 were synthesized using the In flux method. This compound is a hybridization gap semiconductor with an experimental optical band gap of E g = 0.25(3) eV. It crystallizes in the tetragonal EuIr 4In 2Ge 4 structure type with space group 1more » $$\\overline{4}$$2m and unit cell parameters a = 6.9004(5) Å and c = 8.7120(9) Å. The electronic structure is very similar to both EuIr 4In 2Ge 4 and the parent structure Ca 3Ir 4Ge 4, suggesting that these compounds comprise a new family of hybridization gap materials that exhibit indirect gap, semiconducting behavior at a valence electron count of 60 per formula unit, similar to the Heusler alloys.« less

Hybridization gap in the semiconducting compound SrIr 4In 2Ge 4

DOE PAGES

Calta, Nicholas P.; Im, Jino; Fang, Lei; ...

2016-11-18

Here, large single crystals of SrIr 4In 2Ge 4 were synthesized using the In flux method. This compound is a hybridization gap semiconductor with an experimental optical band gap of E g = 0.25(3) eV. It crystallizes in the tetragonal EuIr 4In 2Ge 4 structure type with space group 1more » $$\\overline{4}$$2m and unit cell parameters a = 6.9004(5) Å and c = 8.7120(9) Å. The electronic structure is very similar to both EuIr 4In 2Ge 4 and the parent structure Ca 3Ir 4Ge 4, suggesting that these compounds comprise a new family of hybridization gap materials that exhibit indirect gap, semiconducting behavior at a valence electron count of 60 per formula unit, similar to the Heusler alloys.« less

Magnetic and electronic properties of the Cu-substituted Weyl semimetal candidate ZrCo₂Sn.

PubMed

Kushwaha, S K; Wang, Zhijun; Kong, Tai; Cava, Robert

2018-01-04

We report that the partial substitution of Cu for Co has a significant impact on the magnetic properties of the Heusler-phase Weyl fermion candidate ZrCo₂Sn. Polycrystalline samples of ZrCo_2-<i>x</i>Cu_<i>x</i>Sn (<i>x</i> = 0.0 to 1.0) exhibited a linearly decreasing ferromagnetic transition temperature and similarly decreasing saturated magnetic moment on increasing Cu substitution x. Materials with Cu contents near <i>x</i> = 1 and several other quaternary materials synthesized at the same <i>x</i> (ZrCo<i>T</i>'Sn (<i>T</i>' = Rh, Pd, Ni)) display what appears to be non-ferromagnetic magnetization behavior with spin glass characteristics. Electronic structure calculations suggest that the half-metallic nature of unsubstituted ZrCo₂Sn is disrupted significantly by the Cu substitutions, leading to the breakdown of the magnetization vs. electron count guidelines usually followed by Heusler phases, and a more typical metallic non-spin-polarized electronic structure at high <i>x</i>. © 2018 IOP Publishing Ltd.

Half-Heusler (TiZrHf)NiSn Unileg Module with High Powder Density

PubMed Central

Populoh, Sascha; Brunko, Oliver C.; Gałązka, Krzysztof; Xie, Wenjie; Weidenkaff, Anke

2013-01-01

(TiZrHf)NiSn half-Heusler compounds were prepared by arc melting and their thermoelectric properties characterized in the temperature range between 325 K and 857 K, resulting in a Figure of Merit ZT ≈ 0.45. Furthermore, the prepared samples were used to construct a unileg module. This module was characterized in a homemade thermoelectric module measurement stand and yielded 275 mW/cm2 and a maximum volumetric power density of 700 mW/cm3. This was reached using normal silver paint as a contacting material; from an improved contacting, much higher power yields are to be expected. PMID:28809212

Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co)

NASA Astrophysics Data System (ADS)

Bhatt, Samir; Ahuja, Ushma; Kumar, Kishor; Heda, N. L.

2018-05-01

We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included.

Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study.

PubMed

Wang, Xiaotian; Khachai, Houari; Khenata, Rabah; Yuan, Hongkuan; Wang, Liying; Wang, Wenhong; Bouhemadou, Abdelmadjid; Hao, Liyu; Dai, Xuefang; Guo, Ruikang; Liu, Guodong; Cheng, Zhenxiang

2017-11-23

In this paper, we have investigated the structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the equiatomic quaternary Heusler (EQH) compound FeCrRuSi using the density functional theory (DFT) and the quasi-harmonic Debye model. Our results reveal that FeCrRuSi is a half-metallic material (HMM) with a total magnetic moment of 2.0 μ B in agreement with the well-known Slater-Pauling rule M t  = Z t  - 24. Furthermore, the origin of the half-metallic band gap in FeCrRuSi is well studied through a schematic diagram of the possible d-d hybridization between Fe, Cr and Ru elements. The half-metallic behavior of FeCrRuSi can be maintained in a relatively wide range of variations of the lattice constant (5.5-5.8 Å) under uniform strain and the c/a ratio (0.96-1.05) under tetragonal distortion. The calculated phonon dispersion, cohesive and formation energies, and mechanical properties reveal that FeCrRuSi is stable with an EQH structure. Importantly, the compound of interest has been prepared and is found to exist in an EQH type structure with the presence of some B2 disorder. Moreover, the thermodynamic properties, such as the thermal expansion coefficient α, the heat capacity C V , the Grüneisen constant γ, and the Debye temperature Θ D are calculated.

Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials.

PubMed

Fu, Chenguang; Bai, Shengqiang; Liu, Yintu; Tang, Yunshan; Chen, Lidong; Zhao, Xinbing; Zhu, Tiejun

2015-09-02

Solid-state thermoelectric technology offers a promising solution for converting waste heat to useful electrical power. Both high operating temperature and high figure of merit zT are desirable for high-efficiency thermoelectric power generation. Here we report a high zT of ∼1.5 at 1,200 K for the p-type FeNbSb heavy-band half-Heusler alloys. High content of heavier Hf dopant simultaneously optimizes the electrical power factor and suppresses thermal conductivity. Both the enhanced point-defect and electron-phonon scatterings contribute to a significant reduction in the lattice thermal conductivity. An eight couple prototype thermoelectric module exhibits a high conversion efficiency of 6.2% and a high power density of 2.2 W cm(-2) at a temperature difference of 655 K. These findings highlight the optimization strategy for heavy-band thermoelectric materials and demonstrate a realistic prospect of high-temperature thermoelectric modules based on half-Heusler alloys with low cost, excellent mechanical robustness and stability.

Half-metallic ferromagnetism in {Ti}2 {IrZ} (Z = B, Al, Ga, and In) Heusler alloys: A density functional study

NASA Astrophysics Data System (ADS)

Sadeghi, K. H.; Ahmadian, F.

2018-02-01

The first-principle density functional theory (DFT) calculations were employed to investigate the electronic structures, magnetic properties and half-metallicity of {Ti}2 {IrZ} (Z = B, Al, Ga, and In) Heusler alloys with {AlCu}2 {Mn}- and {CuHg}2 {Ti}-type structures within local density approximation and generalised gradient approximation for the exchange correlation potential. It was found that {CuHg}2 {Ti}-type structure in ferromagnetic state was energetically more favourable than {AlCu}2 {Mn}-type structure in all compounds except {Ti}2 {IrB} which was stable in {AlCu}2 {Mn}-type structure in non-magnetic state. {Ti}2 {IrZ} (Z = B, Al, Ga, and In) alloys in {CuHg}2 {Ti}-type structure were half-metallic ferromagnets at their equilibrium lattice constants. Half-metallic band gaps were respectively equal to 0.87, 0.79, 0.75, and 0.73 eV for {Ti}2 {IrB}, {Ti}2 {IrAl}, {Ti}2 {IrGa}, and {Ti}2 {IrIn}. The origin of half-metallicity was discussed for {Ti}2 {IrGa} using the energy band structure. The total magnetic moments of {Ti}2 {IrZ} (Z = B, Al, Ga, and In) compounds in {CuHg}2 {Ti}-type structure were obtained as 2μ B per formula unit, which were in agreement with Slater-Pauling rule (M_{tot} =Z_{tot}-18). All the four compounds were half-metals in a wide range of lattice constants indicating that they may be suitable and promising materials for future spintronic applications.

Mo2NiB2-type Sm2Co2Al and Sm2Co2Ga compounds: Magnetic properties and giant low-temperature coercivity

NASA Astrophysics Data System (ADS)

Morozkin, A. V.; Garshev, A. V.; Yapaskurt, V. O.; Yao, Jinlei; Nirmala, R.; Quezado, S.; Malik, S. K.

2018-04-01

The magnetic ordering of Mo2NiB2-type Sm2Co2Al and Sm2Co2Ga (Immm, No. 71, oI10) compounds has been established using bulk magnetic measurements. Polycrystalline Sm2Co2Al and Sm2Co2Ga undergo ferromagnetic transitions (TC) at 50 K and 62 K, respectively, and low-temperature field induced transitions (Tm) around 14 K and 16 K (in a field of 10 kOe), respectively. Between TC and Tm Sm2Co2Al and Sm2Co2Ga are soft ferromagnets. Below Tm Sm2Co2Al and Sm2Co2Ga exhibit permanent magnet properties with a residual magnetization per samarium of 0.38 μB and 0.36 μB, respectively, and a large coercive field of 69 kOe and 72 kOe, respectively, at 5 K. The magnetocaloric effects of Sm2Co2Al and Sm2Co2Ga were calculated in terms of isothermal magnetic entropy change and they reach maximum values of -1.62 J/kg K and -1.31 J/kg K for a field change of 50 kOe at 50 K and 58 K, respectively. Low temperature magnetic ordering with enhanced anisotropy in Sm2Co2Al and Sm2Co2Ga is accompanied by a positive magnetocaloric effect with isothermal magnetic entropy changes of +1.63 J/kg K and +1.06 J/kg K for a field change of 50 kOe at 10 K and 8 K, respectively. The magnetocaloric effects of Sm2Co2Al and Sm2Co2Ga were calculated in terms of isothermal magnetic entropy change and they reach maximum values of -1.62 J/kg K and -1.31 J/kg K for a field change of 50 kOe at 50 K and 58 K, respectively. Low temperature magnetic ordering with enhanced anisotropic effects in Sm2Co2Al and Sm2Co2Ga is accompanied by a positive magnetocaloric effect with isothermal magnetic entropy changes of +1.63 J/kg K and +1.06 J/kg K for a field change of 50 kOe at 10 K and 8 K, respectively.

Structural, electronic, magnetic, elastic, and thermal properties of Co-based equiatomic quaternary Heusler alloys

NASA Astrophysics Data System (ADS)

Paudel, Ramesh; Zhu, Jingchuan

2018-05-01

In this research work, we have predicted the physical properties of CoFeZrGe and CoFeZrSb for the first time by utilizing first principle calculations based on density functional theory. The exchange-correlation potentials are treated within the generalized-gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). The investigated equilibrium lattice parameters of CoFeCrSi are in agreement with available theoretical data and for CoFeZrZ(Z = Ge,Sb) are 6.0013 and 6.2546 Å respectively. The calculated magnetic moments are 1.01μB /fu , 2μB /fu and 1μB /fu for CoFeZrZ(Z = Ge, Sb and Si) respectively, and agree with the Slater-Pauling rule, Mt =Zt - 24 . The CoFeZrGe, CoFeZrSb and CoFeZrSi composites showed half-metallic behaviour with 100 % spin polarization at equilibrium lattice parameters with band gap of 0.43, 0.70 and 0.59 eV for GGA and an improved band gap of 0.86, 1.01 and 1.08 for GGA + U respectively. Elastic properties are also discussed in this paper and it is found that all the materials are mechanically stable and ductile in nature. The CoFeZrSi alloy is found to be stiffer than CoFeZrZ(Z = Ge and Sb) alloys. The Debye temperatures are predicted by using calculated elastic constants. Moreover, the volume heat capacities (Cv) are investigated by utilizing the quasi-harmonic Debye model.

Structural, electronic, magnetic, and transport properties of the equiatomic quaternary Heusler alloy CoRhMnGe: Theory and experiment

NASA Astrophysics Data System (ADS)

Rani, Deepika; Enamullah, Suresh, K. G.; Yadav, A. K.; Jha, S. N.; Bhattacharyya, D.; Varma, Manoj Raama; Alam, Aftab

2017-11-01

In this work, we present structural, electronic, magnetic, mechanical, and transport properties of equiatomic quaternary Heusler alloy, CoRhMnGe, using theoretical and experimental techniques. A detailed structural analysis is performed using x-ray diffraction and extended x-ray absorption fine structure spectroscopy. The alloy is found to crystallize in Y -type structure having space group F 4 ¯3 m (no. 216). The ab initio simulation predicts half-metallic ferromagnetic characteristics leading to large spin polarization. The calculated magnetization is found to be in fair agreement with experiment as well as those predicted by the Slater-Pauling rule, which is a prerequisite for half-metallicity. The magnetic transition temperature (TC) is found to be ˜760 K. Measured electrical resistivity in the temperature range 2-400 K also gives an indication of half-metallic behavior. Effect of hydrostatic pressure on electronic structure, magnetic, and mechanical properties are investigated in detail. The alloy is found to preserve half-metallic characteristics up to 30.27 GPa, beyond which it transits to metallic phase. No magnetic phase transition is found to occur in the whole range of pressure. The system also satisfies the Born-Huang criteria for mechanical stability up to a limited range of pressure. All these properties make the CoRhMnGe alloy promising for spintronics devices.

A One-Step Route to CO2 -Based Block Copolymers by Simultaneous ROCOP of CO2 /Epoxides and RAFT Polymerization of Vinyl Monomers.

PubMed

Wang, Yong; Zhao, Yajun; Ye, Yunsheng; Peng, Haiyan; Zhou, Xingping; Xie, Xiaolin; Wang, Xianhong; Wang, Fosong

2018-03-26

The one-step synthesis of well-defined CO 2 -based diblock copolymers was achieved by simultaneous ring-opening copolymerization (ROCOP) of CO 2 /epoxides and RAFT polymerization of vinyl monomers using a trithiocarbonate compound bearing a carboxylic group (TTC-COOH) as the bifunctional chain transfer agent (CTA). The double chain-transfer effect allows for independent and precise control over the molecular weight of the two blocks and ensures narrow polydispersities of the resultant block copolymers (1.09-1.14). Notably, an unusual axial group exchange reaction between the aluminum porphyrin catalyst and TTC-COOH impedes the formation of homopolycarbonates. By taking advantage of the RAFT technique, it is able to meet the stringent demand for functionality control to well expand the application scopes of CO 2 -based polycarbonates. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Enhancement of current-perpendicular-to-plane giant magnetoresistance in Heusler-alloy based pseudo spin valves by using a CuZn spacer layer

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

Furubayashi, T., E-mail: furubayashi.takao@nims.go.jp; Takahashi, Y. K.; Sasaki, T. T.

2015-10-28

Enhancement of magnetoresistance output was attained in current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) devices by using a bcc CuZn alloy for the spacer. Pseudo spin valves that consisted of the Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5}) Heusler alloy for ferromagnetic layers and CuZn alloy with the composition of Cu{sub 52.4}Zn{sub 47.6} for a spacer showed the large change of the resistance-area products, ΔRA, up to 8 mΩ·μm{sup 2} for a low annealing temperature of 350 °C. The ΔRA value is one of the highest reported so far for the CPP-GMR devices for the low annealing temperature, which is essential for processing read heads for hardmore » disk drives. We consider that the enhancement of ΔRA is produced from the spin-dependent resistance at the Co{sub 2}Fe(Ga{sub 0.5}Ge{sub 0.5})/CuZn interfaces.« less

One-dimensional ferromagnetic array compound [Co3(SBA)2(OH)2(H2O)2]n, (SBA = 4-sulfobenzoate)

NASA Astrophysics Data System (ADS)

Honda, Zentaro; Nomoto, Naoyuki; Fujihara, Takashi; Hagiwara, Masayuki; Kida, Takanori; Sawada, Yuya; Fukuda, Takeshi; Kamata, Norihiko

2018-06-01

We report on the syntheses, crystal structure, and magnetic properties of the transition metal coordination polymer [Co3(SBA)2(OH)2(H2O)2]n, (SBA = 4-sulfobenzoate) in which CoO6 octahedra are linked through their edges, forming one-dimensional (1D) Co(II) arrays running along the crystal a-axis. These arrays are further perpendicularly bridged by SBA ligand to construct a three-dimensional framework. Its magnetic properties have been investigated, and ferromagnetic interactions within the arrays have been found. From heat capacity measurements, we have found that this compound exhibits a three-dimensional ferromagnetic phase transition at TC = 1.54 K, and the specific heat just above TC shows a Schottky anomaly which originates from an energy gap caused by uniaxial magnetic anisotropy. These results suggest that [Co3(SBA)2(OH)2(H2O)2]n consists of weakly coupled 1D ferromagnetic Ising arrays.

Synthesis of the new compound CaFe(CO 3) 2 and experimental constraints on the (Ca,Fe)CO 3 join

NASA Astrophysics Data System (ADS)

Davidson, Paula M.; Symmes, Gregory H.; Cohen, Barbara A.; Reeder, Richard J.; Lindsley, Donald H.

1993-12-01

Synthesis of the new (disordered) compound CaFe(CO 3) 2 has been achieved with the use of Fe-substituted CaCO 3(Cc ss) + Ca-substituted FeCO 3(Sid ss) as starting materials, and high CO 2 pressures. High pressure (20-30 kbar) is needed to stabilize FeCO 3 to sufficiently high temperatures for disordered CaFe(CO 3) 2 to form. Experiments provide reversed compositions of coexisting disordered phases in the CaFe join and locate the solvus temperature for CaFe(C) 3) 2 between 815 and 845°C at 30 kbars. Calculated phase relations predict that the stability of ordered CaFe(CO 3) 2 is limited to T < ˜450°C by the breakdown to Cc ss + Sid ss. A comparison of the unit-cell volume measured for disordered CaFe(CO 3) 2 vs. that estimated for ordered CaFe(CO 3) 2 suggests that increasing pressure stabilizes the disordered phase.

Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials

PubMed Central

Fu, Chenguang; Bai, Shengqiang; Liu, Yintu; Tang, Yunshan; Chen, Lidong; Zhao, Xinbing; Zhu, Tiejun

2015-01-01

Solid-state thermoelectric technology offers a promising solution for converting waste heat to useful electrical power. Both high operating temperature and high figure of merit zT are desirable for high-efficiency thermoelectric power generation. Here we report a high zT of ∼1.5 at 1,200 K for the p-type FeNbSb heavy-band half-Heusler alloys. High content of heavier Hf dopant simultaneously optimizes the electrical power factor and suppresses thermal conductivity. Both the enhanced point-defect and electron–phonon scatterings contribute to a significant reduction in the lattice thermal conductivity. An eight couple prototype thermoelectric module exhibits a high conversion efficiency of 6.2% and a high power density of 2.2 W cm−2 at a temperature difference of 655 K. These findings highlight the optimization strategy for heavy-band thermoelectric materials and demonstrate a realistic prospect of high-temperature thermoelectric modules based on half-Heusler alloys with low cost, excellent mechanical robustness and stability. PMID:26330371

Impact of elevated CO2 and O3 concentrations on biogenic volatile organic compounds emissions from Ginkgo biloba.

PubMed

Li, Dewen; Chen, Ying; Shi, Yi; He, Xingyuan; Chen, Xin

2009-04-01

In natural environment with ambient air, ginkgo trees emitted volatile organic compounds 0.18 microg g(-1) h(-1) in July, and 0.92 microg g(-1) h(-1) in September. Isoprene and limonene were the most abundant detected compounds. In September, alpha-pinene accounted for 22.5% of the total. Elevated CO(2) concentration in OTCs increased isoprene emission significantly in July (p<0.05) and September (p<0.05), while the total monoterpenes emission was enhanced in July and decreased in September by elevated CO(2). Exposed to elevated O(3) increased the isoprene and monoterpenes emissions in July and September, and the total volatile organic compounds emission rates were 0.48 microg g(-1) h(-1) (in July) and 2.24 microg g(-1) h(-1) (in September), respectively. The combination of elevated CO(2) and O(3) did not have any effect on biogenic volatile organic compounds emissions, except increases of isoprene and Delta3-carene in September.

Structural and chemical ordering of Heusler C o x M n y G e z epitaxial films on Ge (111): Quantitative study using traditional and anomalous x-ray diffraction techniques

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

Collins, B. A.; Chu, Y. S.; He, L.

2015-12-01

Epitaxial films of CoxMnyGez grown on Ge (111) substrates by molecular-beam-epitaxy techniques have been investigated as a continuous function of composition using combinatorial synchrotron x-ray diffraction (XRD) and x-ray fluorescence (XRF) spectroscopy techniques. A high-resolution ternary epitaxial phase diagram is obtained, revealing a small number of structural phases stabilized over large compositional regions. Ordering of the constituent elements in the compositional region near the full Heusler alloy Co2MnGe has been examined in detail using both traditional XRD and a new multiple-edge anomalous diffraction (MEAD) technique. Multiple-edge anomalous diffraction involves analyzing the energy dependence of multiple reflections across each constituent absorptionmore » edge in order to detect and quantify the elemental distribution of occupation in specific lattice sites. Results of this paper show that structural and chemical ordering are very sensitive to the Co : Mn atomic ratio, such that the ordering is the highest at an atomic ratio of 2 but significantly reduced even a few percent off this ratio. The in-plane lattice is nearly coherent with that of the Ge substrate, while the approximately 2% lattice mismatch is accommodated by the out-of-plane tetragonal strain. The quantitative MEAD analysis further reveals no detectable amount (< 0.5%) of Co-Mn site swapping, but instead high levels (26%) of Mn-Ge site swapping. Increasing Ge concentration above the Heusler stoichiometry (Co0.5Mn0.25Ge0.25) is shown to correlate with increased lattice vacancies, antisites, and stacking faults, but reduced lattice relaxation. The highest degree of chemical ordering is observed off the Heusler stoichiometry with a Ge enrichment of 5 at.%.« less

Soft X-ray magnetic circular dichroism of Heusler-type alloy Co 2MnGe

NASA Astrophysics Data System (ADS)

Miyamoto, K.; Iori, K.; Kimura, A.; Xie, T.; Taniguchi, M.; Qiao, S.; Tsuchiya, K.

2003-10-01

Co and Mn 2p core absorption (XAS) and X-ray magnetic circular dichroism (XMCD) spectra have been measured for the ferromagnetic ternary alloy Co 2MnGe. The observed Co 2p XAS spectrum can be understood on the basis of the unoccupied Co 3d partial density of states, whereas the overall features of the Mn 2p XAS and XMCD spectra have been partly reproduced by the Mn 2p 53d 6 final state multiplets. We have found that the orbital polarization of the Co 3d and even the Mn 3d states are recognizable, which suggests that a spin-orbit coupling should be taken into account in the energy band structure in order to reproduce the half metallic nature of this alloy.

The effect of magnetic field on shape memory behavior in Heusler-type nickel(,2)manganese-gallium-based compounds

NASA Astrophysics Data System (ADS)

Jeong, Soon-Jong

2000-08-01

Shape memory alloys (SMAs) have excellent mechanical properties showing large stroke and high power density when used as actuators. In terms of response speed, however, conventional SMAs have a drawback due to the isothermal nature of the associated phase transformation. A new type of SMA, called ferromagnetic SMA, is considered to replace conventional SMAs and is hoped to overcome such a slow response drawback by changing driving mode of shape memory behaviors from thermal to magnetic. The new type of ferromagnetic SMAs is expected to exhibit not only a large displacement but also rapid response when magnetic field is applied and removed. There are three kinds of ferromagnetic SMAs and among them, Ni2MnGa-based compounds exhibit prominent shape memory effects and superelasticity. In this study, Ni2MnGa-based alloys were chosen and studied to characterize shape memory behavior upon the application and removal of magnetic field. The relevance of the magnetic field-induced shape memory behavior to the magnetization process was investigated by using transformation and/or the movement of martensite variant interfaces. Two mechanisms have been proposed for controlling magnetic field-induced shape memory behaviors. One mechanism is related to shape memory behavior associated with magnetic field-induced martensitic transformation. The other is related to the rearrangement of martensite variants by magnetic field application. Magnetic field-induced martensitic transformation and shape memory effects for single- and poly-crystalline Ni2MnGa alloys were investigated under various conditions. In single crystalline specimens, it was observed that considerable strain changes are a function of magnetic field at temperatures below Mf (martensite finish temperature). Such strain changes, by application and subsequent removal of magnetic field, may be attributed to the martensite variant motion at lower temperatures than Mf. Magnetic field application made a significant

Tuning the thermoelectric properties of YNiBi half-Heusler alloy

NASA Astrophysics Data System (ADS)

Sharma, Sonu; Kumar, Pradeep

2018-04-01

A detail comparison between the results obtained for the electronic and transport properties of YNiBi half-Heusler alloy by local density approximation (LDA) and generalized gradient approximation (GGA) functionals with and without spin–orbit coupling (SOC) is presented. In the presence of SOC both functionals provide ∼30% smaller band gap. The transport coefficients computed without SOC confirm that YNiBi is a promising p-type thermoelectric material. However, with SOC at higher temperature, Seebeck coefficient was found to be negative because of the bipolar effects. Without SOC the computed power factor (PF) is found to be closer to the experimental value, while in the presence of SOC we have obtained comparatively smaller PF. No importance of SOC has been observed in the calculations of transport properties of the compound. The appropriate Ti doping in place of Y is predicted to significantly enhance the thermoelectric properties of YNiBi compound.

H2CO3(s): a new candidate for CO2 capture and sequestration.

PubMed

Tossell, J A

2009-04-01

To reduce the magnitude of anthropogenic global warming it is necessary to remove CO2(g) from the effluent streams of coal-fired power plants and to sequester the CO2 either as a liquid or by reaction with other compounds. A major difficulty in achieving this goal arises from the very weak acidity of CO2(g), causing it to react only incompletely with weak bases, although this weak interaction does provide a means for "stripping" the CO2 from the acid-base complex at high temperatures. Reaction with strong bases like Na0H yields more stable complexes, but massive amounts of chemical reactants would need to be purchased and chemical products like NaHCO3 then stored. However, when gas-phase CO2 reacts with the weak base water (or when bicarbonate reacts with strong acid) the unstable product monomeric "H2CO3" can be formed. The free energy required is about 16 kcal/mol in the gas phase and about 10 kcal/mol in aqueous solution. This energy can be supplied by particle or photon excitation and is only a small fraction ofthe energy released when a mole of CH4 is converted to a mole of CO2. Although this monomeric compound is highly unstable, its oligomers are considerably more stable, due to internal H-bonding, with free energies for the larger oligomers in the gas phase which are about 4 kcal/(mol of H2CO3) lower, only about 6 kcal/mol H2CO3 higher than the gas-phase combination of CO2 and H2O at room temperature. Also, at lower temperature the entropic penalty for the oligomer is less and oligomeric H2CO3 becomes stable around the sublimation temperature of dry ice. This indicates that it may be possible to capture gas-phase CO2 directly, using only cheap and abundant H2O as a reactant, and to store the resulting (H2CO3)n as a oligomeric solid at only moderately cold temperatures. These conclusions are based on quantum computations that accurately reproduce the structures, spectra, and stabilities of H2CO3 oligomers. Methods for producing and characterizing the H2CO3

Fully epitaxial C1b-type NiMnSb half-Heusler alloy films for current-perpendicular-to-plane giant magnetoresistance devices with a Ag spacer

PubMed Central

Wen, Zhenchao; Kubota, Takahide; Yamamoto, Tatsuya; Takanashi, Koki

2015-01-01

Remarkable magnetic and spin-dependent transport properties arise from well-designed spintronic materials and heterostructures. Half-metallic Heusler alloys with high spin polarization exhibit properties that are particularly advantageous for the development of high-performance spintronic devices. Here, we report fully (001)-epitaxial growth of a high-quality half-metallic NiMnSb half-Heusler alloy films, and their application to current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) devices with Ag spacer layers. Fully (001)-oriented NiMnSb epitaxial films with very flat surface and high magnetization were prepared on Cr/Ag-buffered MgO(001) single crystalline substrates by changing the substrate temperature. Epitaxial CPP-GMR devices using the NiMnSb films and a Ag spacer were fabricated, and room-temperature (RT) CPP-GMR ratios for the C1b-type half-Heusler alloy were determined for the first time. A CPP-GMR ratio of 8% (21%) at RT (4.2 K) was achieved in the fully epitaxial NiMnSb/Ag/NiMnSb structures. Furthermore, negative anisotropic magnetoresistance (AMR) ratio and small discrepancy of the AMR amplitudes between RT and 10 K were observed in a single epitaxial NiMnSb film, indicating robust bulk half metallicity against thermal fluctuation in the half-Heusler compound. The modest CPP-GMR ratios could be attributed to interface effects between NiMnSb and Ag. This work provides a pathway for engineering a new class of ordered alloy materials with particular emphasis on spintronics. PMID:26672482

Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods.

PubMed

Legrain, Fleur; Carrete, Jesús; van Roekeghem, Ambroise; Madsen, Georg K H; Mingo, Natalio

2018-01-18

Machine learning (ML) is increasingly becoming a helpful tool in the search for novel functional compounds. Here we use classification via random forests to predict the stability of half-Heusler (HH) compounds, using only experimentally reported compounds as a training set. Cross-validation yields an excellent agreement between the fraction of compounds classified as stable and the actual fraction of truly stable compounds in the ICSD. The ML model is then employed to screen 71 178 different 1:1:1 compositions, yielding 481 likely stable candidates. The predicted stability of HH compounds from three previous high-throughput ab initio studies is critically analyzed from the perspective of the alternative ML approach. The incomplete consistency among the three separate ab initio studies and between them and the ML predictions suggests that additional factors beyond those considered by ab initio phase stability calculations might be determinant to the stability of the compounds. Such factors can include configurational entropies and quasiharmonic contributions.

Magnesium and cadmium containing Heusler phases REPd2Mg, REPd2Cd, REAg2Mg, REAu2Mg and REAu2Cd

NASA Astrophysics Data System (ADS)

Johnscher, Michael; Stein, Sebastian; Niehaus, Oliver; Benndorf, Christopher; Heletta, Lukas; Kersting, Marcel; Höting, Christoph; Eckert, Hellmut; Pöttgen, Rainer

2016-02-01

Twenty-eight new Heusler phases REPd2Mg, REPd2Cd, REAg2Mg, REAu2Mg and REAu2Cd with different rare earth elements were synthesized from the elements in sealed niobium ampoules in a water-cooled sample chamber of an induction furnace. The samples were characterized by powder X-ray diffraction. The cell volumes show the expected lanthanide contraction. The structures of YPd2Cd, GdPd2Cd, GdAu2Cd, Y1.12Ag2Mg0.88 and GdAg2Mg were refined based on single crystal diffractometer data. The magnetic properties were determined for fifteen phase pure samples. LuAu2Mg is a weak Pauli paramagnet with a susceptibility of 1.0(2) × 10-5 emu mol-1 at room temperature. The remaining samples show stable trivalent rare earth ions and most of them order magnetically at low temperatures. The ferromagnet GdAg2Mg shows the highest ordering temperature of TC = 98.3 K. 113Cd and 89Y MAS NMR spectra of YAu2Cd and YPd2Cd confirm the presence of unique crystallographic sites. The resonances are characterized by large Knight shifts, whose magnitude can be correlated with electronegativity trends.

Consumption-based accounting of CO2 emissions

PubMed Central

Davis, Steven J.; Caldeira, Ken

2010-01-01

CO2 emissions from the burning of fossil fuels are the primary cause of global warming. Much attention has been focused on the CO2 directly emitted by each country, but relatively little attention has been paid to the amount of emissions associated with the consumption of goods and services in each country. Consumption-based accounting of CO2 emissions differs from traditional, production-based inventories because of imports and exports of goods and services that, either directly or indirectly, involve CO2 emissions. Here, using the latest available data, we present a global consumption-based CO2 emissions inventory and calculations of associated consumption-based energy and carbon intensities. We find that, in 2004, 23% of global CO2 emissions, or 6.2 gigatonnes CO2, were traded internationally, primarily as exports from China and other emerging markets to consumers in developed countries. In some wealthy countries, including Switzerland, Sweden, Austria, the United Kingdom, and France, >30% of consumption-based emissions were imported, with net imports to many Europeans of >4 tons CO2 per person in 2004. Net import of emissions to the United States in the same year was somewhat less: 10.8% of total consumption-based emissions and 2.4 tons CO2 per person. In contrast, 22.5% of the emissions produced in China in 2004 were exported, on net, to consumers elsewhere. Consumption-based accounting of CO2 emissions demonstrates the potential for international carbon leakage. Sharing responsibility for emissions among producers and consumers could facilitate international agreement on global climate policy that is now hindered by concerns over the regional and historical inequity of emissions. PMID:20212122

Synthesis and thermoelectric properties of tantalum-doped ZrNiSn half-Heusler alloys

NASA Astrophysics Data System (ADS)

Zhao, Degang; Zuo, Min; Wang, Zhenqing; Teng, Xinying; Geng, Haoran

2014-04-01

The Ta-doped ZrNiSn half-Heusler alloys, Zr1-xTaxNiSn, were synthesized by arc melting and hot-press sintering. Microstructure of Zr1-xTaxNiSn compounds were analyzed and the thermoelectric (TE) properties of Zr1-xTaxNiSn compounds were measured from room temperature to 823 K. The electrical conductivity increased with increasing Ta content. The Seebeck coefficient of Zr1-xTaxNiSn compounds was sharply decreased with increasing Ta content. The Hall mobility was proportional to T-1.5 above 673 K, indicating that the acoustic phonon scattering was predominant in the temperature range. The thermal conductivity was effectively depressed by introducing Ta substitution. The figure of merit of ZrNiSn compounds was improved due to the decreased thermal conductivity and increased electrical conductivity. The maximum ZT value of 0.60 was achieved for Zr0.97Ta0.03NiSn sample at 823 K.

Screening Hofmann Compounds as CO 2 Sorbents: Nontraditional Synthetic Route to Over 40 Different Pore-Functionalized and Flexible Pillared Cyanonickelates

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

Culp, Jeffrey T.; Madden, Catherine; Kauffman, Kristi

2013-04-15

A simple reaction scheme based on the heterogeneous intercalation of pillaring ligands (HIPLs) provides a convenient method for systematically tuning pore size, pore functionality, and network flexibility in an extended series of pillared cyanonickelates (PICNICs), commonly referred to as Hofmann compounds. The versatility of the approach is demonstrated through the preparation of over 40 different PICNICs containing pillar ligands ranging from 4 to 15 Å in length and modified with a wide range of functional groups, including fluoro, aldehyde, alkylamine, alkyl, aryl, trifluoromethyl, ester, nitro, ether, and nonmetalated 4,4'-bipyrimidine. The HIPL method involves reaction of a suspension of preformed polymericmore » sheets of powdered anhydrous nickel cyanide with an appropriate pillar ligand in refluxing organic solvent, resulting in the conversion of the planar [Ni{sub 2}(CN){sub 4}]{sub n} networks into polycrystalline three-dimensional porous frameworks containing the organic pillar ligand. Preliminary investigations indicate that the HIPL reaction is also amenable to forming Co(L)Ni(CN){sub 4}, Fe(L)Ni(CN){sub 4}, and Fe(L)Pd(CN){sub 4} networks. The materials show variable adsorption behavior for CO{sub 2} depending on the pillar length and pillar functionalization. Several compounds show structurally flexible behavior during the adsorption and desorption of CO{sub 2}. Interestingly, the newly discovered flexible compounds include two flexible Fe(L)Ni(CN){sub 4} derivatives that are structurally related to previously reported porous spin-crossover compounds. The preparations of 20 pillar ligands based on ring-functionalized 4,4'-dipyridyls, 1,4-bis(4-pyridyl)benzenes, and N-(4-pyridyl)isonicotinamides are also described.« less

Screening Hofmann Compounds as CO 2 Sorbents: Nontraditional Synthetic Route to Over 40 Different Pore-Functionalized and Flexible Pillared Cyanonickelates

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

Culp, Jeffrey T.; Madden, Catherine; Kauffman, Kristi

2013-04-15

A simple reaction scheme based on the heterogeneous intercalation of pillaring ligands (HIPLs) provides a convenient method for systematically tuning pore size, pore functionality, and network flexibility in an extended series of pillared cyanonickelates (PICNICs), commonly referred to as Hofmann compounds. The versatility of the approach is demonstrated through the preparation of over 40 different PICNICs containing pillar ligands ranging from ~4 to ~15 Å in length and modified with a wide range of functional groups, including fluoro, aldehyde, alkylamine, alkyl, aryl, trifluoromethyl, ester, nitro, ether, and nonmetalated 4,4'-bipyrimidine. The HIPL method involves reaction of a suspension of preformed polymericmore » sheets of powdered anhydrous nickel cyanide with an appropriate pillar ligand in refluxing organic solvent, resulting in the conversion of the planar [Ni{sub 2}(CN){sub 4}]{sub n} networks into polycrystalline three-dimensional porous frameworks containing the organic pillar ligand. Preliminary investigations indicate that the HIPL reaction is also amenable to forming Co(L)Ni(CN){sub 4}, Fe(L)Ni(CN){sub 4}, and Fe(L)Pd(CN){sub 4} networks. The materials show variable adsorption behavior for CO{sub 2} depending on the pillar length and pillar functionalization. Several compounds show structurally flexible behavior during the adsorption and desorption of CO{sub 2}. Interestingly, the newly discovered flexible compounds include two flexible Fe(L)Ni(CN){sub 4} derivatives that are structurally related to previously reported porous spin-crossover compounds. The preparations of 20 pillar ligands based on ring-functionalized 4,4'-dipyridyls, 1,4-bis(4- pyridyl)benzenes, and N-(4-pyridyl)isonicotinamides are also described.« less

The CO 2 permeability and mixed gas CO 2/H 2 selectivity of membranes composed of CO 2-philic polymers

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

Barillas, Mary Katharine; Enick, Robert M.; O’Brien, Michael

2011-04-01

The objective of this work was to design polymeric membranes that have very high CO 2 permeability and high mixed gas selectivity toward CO 2 rather than hydrogen. Therefore the membranes were based on "CO 2-philic" polymers that exhibit thermodynamically favorable Lewis acid:Lewis base and hydrogen bonding interactions with CO 2. CO 2-philic polymers that are solid at ambient temperature include polyfluoroacrylate (PFA); polyvinyl acetate (PVAc); and amorphous polylactic acid (PLA). Literature CO 2 permeability values for PVAc and PLA are disappointingly low. The cast PFA membranes from this study had low permeabilities (45 barrers at 25º C) and verymore » low CO 2/H 2 selectivity of 1.4. CO 2-philic polymers that are liquid at ambient conditions include polyethylene glycol (PEG), polypropylene glycol (PPG), polybutylene glycol with a linear -((CH 2) 4O)-repeat unit (i.e., polytetramethylene ether glycol (PTMEG)), polybutylene glycol (PBG) with a branched repeat unit, perfluoropolyether (PFPE), poly(dimethyl siloxane) (PDMS), and polyacetoxy oxetane (PAO). A small compound, glycerol triacetate (GTA) was also considered because it is similar in chemical structure to a trimer of PVAc. These liquids were tested as supported liquid membranes (SLM) and also (with the exception of PAD and GTA) as rubbery, crosslinked materials. Mixed gas permeability was measured using equimolar mixtures of CO 2 and H 2 feed streams at one atmosphere total pressure in steady-state flux experiments over the 298-423 K temperature range. The most promising SLMs were those composed of PEG, PTMEG, GTA, and PDMS. For example, at 37º C the PEG-, PTMEG-, GTA- and PDMS-based SLMs exhibited CO 2/H 2 selectivity values of ~11, 9, 9, and 3.5, respectively, and CO 2 permeability values of ~800, 900, 1900, and 2000 barrers, respectively. Crosslinked versions of the PEG, PTMEG and PDMS membranes at 37º C exhibited selectivity values of ~5, 6, and 3.5, respectively, and CO 2 permeability values of

Increased magnetic damping in ultrathin films of Co2FeAl with perpendicular anisotropy

NASA Astrophysics Data System (ADS)

Takahashi, Y. K.; Miura, Y.; Choi, R.; Ohkubo, T.; Wen, Z. C.; Ishioka, K.; Mandal, R.; Medapalli, R.; Sukegawa, H.; Mitani, S.; Fullerton, E. E.; Hono, K.

2017-06-01

We estimated the magnetic damping constant α of Co2FeAl (CFA) Heusler alloy films of different thicknesses with an MgO capping layer by means of time-resolved magneto-optical Kerr effect and ferromagnetic resonance measurements. CFA films with thicknesses of 1.2 nm and below exhibited perpendicular magnetic anisotropy arising from the presence of the interface with MgO. While α increased gradually with decreasing CFA film thickness down to 1.2 nm, it was increased substantially when the thickness was reduced further to 1.0 nm. Based on the microstructure analyses and first-principles calculations, we attributed the origin of the large α in the ultrathin CFA film primarily to the Al deficiency in the CFA layer, which caused an increase in the density of states and thereby in the scatterings of their spins.

Understanding the transport properties of YNiBi half- Heusler alloy: An Ab-initio study

NASA Astrophysics Data System (ADS)

Sharma, Sonu; Kumar, Pradeep

2017-05-01

In the present work, we have studied the electronic and transport properties of YNiBi half-Heusler alloy by combining the first principles methods with the Boltzmann transport theory. The electronic band structure and total density of states plot suggest the presence of semiconducting ground state in the compound. The value of indirect band gap is found to be ˜0.21 eV. The origin of the band gap is associated primarily with the interaction between the Ni 3d and the Y 4d states. The room temperature value of Seebeck coefficient is ˜230 µVK-1. A moderate power factor of about 12×1014 μ Wcm-1 K-2 s-1 is obtained at 980 k.

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.

Magnetic states of Mn and Co atoms at Co2MnGe/MgO interfaces seen via soft x-ray magnetic circular dichroism

NASA Astrophysics Data System (ADS)

Asakura, D.; Koide, T.; Yamamoto, S.; Tsuchiya, K.; Shioya, T.; Amemiya, K.; Singh, V. R.; Kataoka, T.; Yamazaki, Y.; Sakamoto, Y.; Fujimori, A.; Taira, T.; Yamamoto, M.

2010-11-01

The magnetic states of Mn and Co atoms in Co-rich Co2MnGe Heusler alloy thin films facing an MgO barrier were studied by means of soft x-ray magnetic circular dichroism (XMCD). In particular, the Co2MnGe film-thickness dependence of the Mn and Co magnetic moments was investigated. With a decrease in the Co2MnGe film thickness to 1-2 monolayers (MLs), the spin magnetic moment of Mn decreased and the MnL2,3 -edge x-ray absorption spectra (XAS) showed a Mn2+ -like multiplet structure in MnO, in contrast to samples thicker than 4 ML, indicating that the Mn atoms of the 1 and 2 ML samples were oxidized. The Co spin magnetic moment increased slightly with decreasing thickness. A Co2+ -like multiplet structure in CoO was not observed in all the CoL2,3 -edge XAS and XMCD, indicating that, even in the ultrathin samples, the Co atoms were not oxidized, and were more strongly spin polarized than those in the thicker samples. Co spin magnetic moments of 1.40-1.77μB larger than the theoretical value for ideal stoichiometric Co2MnGe (˜1μB) and the Co-rich film composition imply the presence of Co antisites that would lower the spin polarization.

Growth, electrical, structural, and magnetic properties of half-Heusler CoT i1 -xF exSb

NASA Astrophysics Data System (ADS)

Harrington, S. D.; Rice, A. D.; Brown-Heft, T. L.; Bonef, B.; Sharan, A.; McFadden, A. P.; Logan, J. A.; Pendharkar, M.; Feldman, M. M.; Mercan, O.; Petukhov, A. G.; Janotti, A.; Colakerol Arslan, L.; Palmstrøm, C. J.

2018-01-01

Epitaxial thin films of the substitutionally alloyed half-Heusler series CoT i1 -xF exSb were grown by molecular beam epitaxy on InAlAs/InP(001) substrates for concentrations 0.0 ≤x ≤1.0 . The influence of Fe on the structural, electronic, and magnetic properties was studied and compared to that expected from density functional theory. The films are epitaxial and single crystalline, as measured by reflection high-energy electron diffraction and x-ray diffraction. Using in situ x-ray photoelectron spectroscopy, only small changes in the valence band are detected for x ≤0.5 . For films with x ≥0.05 , ferromagnetism is observed in SQUID magnetometry with a saturation magnetization that scales linearly with Fe content. A dramatic decrease in the magnetic moment per formula unit occurs when the Fe is substitutionally alloyed on the Co site indicating a strong dependence on the magnetic moment with site occupancy. A crossover from both in-plane and out-of-plane magnetic moments to only in-plane moment occurs for higher concentrations of Fe. Ferromagnetic resonance indicates a transition from weak to strong interaction with a reduction in inhomogeneous broadening as Fe content is increased. Temperature-dependent transport reveals a semiconductor to metal transition with thermally activated behavior for x ≤0.5 . Anomalous Hall effect and large negative magnetoresistance (up to -18.5% at 100 kOe for x =0.3 ) are observed for higher Fe content films. Evidence of superparamagnetism for x =0.3 and 0.2 suggests, for moderate levels of Fe, that demixing of the CoT i1 -xF exSb films into Fe-rich and Fe-deficient regions may be present. Atom probe tomography is used to examine the Fe distribution in an x =0.3 film. Statistical analysis reveals a nonhomogeneous distribution of Fe atoms throughout the film, which is used to explain the observed magnetic and electrical behavior.

Half-Heusler (TiZrHf)NiSn Unileg Module with High Powder Density.

PubMed

Populoh, Sascha; Brunko, Oliver C; Gałązka, Krzysztof; Xie, Wenjie; Weidenkaff, Anke

2013-03-27

(TiZrHf)NiSn half-Heusler compounds were prepared by arc melting and their thermoelectric properties characterized in the temperature range between 325 K and 857 K, resulting in a Figure of Merit ZT ≈ 0.45. Furthermore, the prepared samples were used to construct a unileg module. This module was characterized in a homemade thermoelectric module measurement stand and yielded 275 mW/cm² and a maximum volumetric power density of 700 mW/cm³. This was reached using normal silver paint as a contacting material; from an improved contacting, much higher power yields are to be expected.

A half-metallic half-Heusler alloy having the largest atomic-like magnetic moment at optimized lattice constant

DOE PAGES

Zhang, R. L.; Damewood, L.; Fong, C. Y.; ...

2016-11-02

For half-Heusler alloys, the general formula is XYZ, where X can be a transition or alkali metal element, Y is another transition metal element, typically Mn or Cr, and Z is a group IV element or a pnicitide. The atomic arrangements within a unit-cell show three configurations. Before this study, most of the predictions of half-metallic properties of half-Heusler alloys at the lattice constants differing from their optimized lattice constant. Based on the electropositivity of X and electronegativity of Z for half-Heusler alloys, we found that one of the configurations of LiCrS exhibits half-metallic properties at its optimized lattice constantmore » of 5.803Å, and has the maximum atomic-like magnetic moment of 5μ B. In conclusion, the challenges of its growth and the effects of the spin-orbit effect in this alloy will be discussed.« less

Emissions of volatile organic compounds from hybrid poplar depend on CO2 concentration and genotype

NASA Astrophysics Data System (ADS)

Eller, A. S.; de Gouw, J. A.; Monson, R. K.

2010-12-01

Hybrid poplar is a fast-growing tree species that is likely to be an important source of biomass for the production of cellulose-based biofuels and may influence regional atmospheric chemistry through the emission of volatile organic compounds (VOCs). We used proton-transfer reaction mass spectrometry to measure VOC emissions from the leaves of four different hybrid poplar genotypes grown under ambient (400 ppm) and elevated (650 ppm) carbon dioxide concentration (CO2). The purpose of this experiment was to determine whether VOC emissions are different among genotypes and whether these emissions are likely to change as atmospheric CO2 rises. Methanol and isoprene made up over 90% of the VOC emissions and were strongly dependent on leaf age, with young leaves producing primarily methanol and switching to isoprene production as they matured. Monoterpene emissions were small, but tended to be higher in young leaves. Plants grown under elevated CO2 emitted smaller quantities of both methanol and isoprene, but the magnitude of the effect was dependent on genotype. Isoprene emission rates from mature leaves dropped from ~35 to ~28 nmol m-2 s-1 when plants were grown under elevated CO2. Emissions from individuals grown under ambient CO2 varied more based on genotype than those grown under elevated CO2, which means that we might expect smaller differences between genotypes in the future. Genotype and CO2 also affected how much carbon (C) individuals allocated to the production of VOCs. The emission rate of C from VOCs was 0.5 - 2% of the rate at which C was assimilated via net photosynthesis. The % C emitted was strongly related to genotype; clones from crosses between Populus deltoides and P. trichocarpa (T x D) allocated a greater % of their C to VOC emissions than clones from crosses of P. deltoids and P. nigra (D x N). Individuals from all four genotypes allocated a smaller % of their C to the emission of VOCs when they were grown under elevated CO2. These results

Comparing magnetostructural transitions in Ni50Mn18.75Cu6.25Ga25 and Ni49.80Mn34.66In15.54 Heusler alloys

NASA Astrophysics Data System (ADS)

Dubenko, Igor; Granovsky, Alexander; Lahderanta, Erkki; Kashirin, Maxim; Makagonov, Vladimir; Aryal, Anil; Quetz, Abdiel; Pandey, Sudip; Rodionov, Igor; Samanta, Tapas; Stadler, Shane; Mazumdar, Dipanjan; Ali, Naushad

2016-03-01

The crystal structure, magnetic and transport properties, including resistivity and thermopower, of Ni50Mn18.75Cu6.25Ga25 and Ni49.80Mn34.66In15.54 Heusler alloys were studied in the (10-400) K temperature interval. We show that their physical properties are remarkably different, thereby pointing to different origin of their magnetostructural transition (MST). A Seebeck coefficient (S) was found to pass minimum of about -20 μV/K in respect of temperature for both compounds. It was shown that MST observed for both compounds results in jump-like changes in S for Ga-based compound and jump in resistivity of about 20 and 200 μΩ cm for Ga and In -based compounds, respectively. The combined analyzes of the present results with that from literature show that the density of states at the Fermi level does not change strongly at the MST in the case of Ni-Mn-In alloys as compared to that of Ni-Mn-Ga.

Recent progress and perspectives in the photocatalytic CO2 reduction of Ti-oxide-based nanomaterials

NASA Astrophysics Data System (ADS)

Sohn, Youngku; Huang, Weixin; Taghipour, Fariborz

2017-02-01

The conversion of CO2 with H2O to valuable chemicals and fuels is a new solution to current environmental and energy problems, and the high energy barrier of these reactions can be overcome by the input of solar and electrical energy. However, the reduction efficiencies and selectivities of these reactions are insufficient for practical use, and significant effort and strategy are required to overcome the many obstacles preventing the large-scale application of photocatalytic CO2 reduction. This article reviews recent progress in CO2 reduction using titanium oxide-based materials and various strategic factors for increasing photocatalytic efficiency. This article also highlights non-titanium-oxide catalysts, the photoelectrocatalytic reduction of CO2, and other recent review articles concerning the recycling of CO2 to value-added carbon compounds.

Synthesis, crystal structure, and magnetic properties of novel intermetallic compounds R2Co2SiC (R = Pr, Nd).

PubMed

Zhou, Sixuan; Mishra, Trinath; Wang, Man; Shatruk, Michael; Cao, Huibo; Latturner, Susan E

2014-06-16

The intermetallic compounds R2Co2SiC (R = Pr, Nd) were prepared from the reaction of silicon and carbon in either Pr/Co or Nd/Co eutectic flux. These phases crystallize with a new stuffed variant of the W2CoB2 structure type in orthorhombic space group Immm with unit cell parameters a = 3.978(4) Å, b = 6.094(5) Å, c = 8.903(8) Å (Z = 2; R1 = 0.0302) for Nd2Co2SiC. Silicon, cobalt, and carbon atoms form two-dimensional flat sheets, which are separated by puckered layers of rare-earth cations. Magnetic susceptibility measurements indicate that the rare earth cations in both analogues order ferromagnetically at low temperature (TC ≈ 12 K for Nd2Co2SiC and TC ≈ 20 K for Pr2Co2SiC). Single-crystal neutron diffraction data for Nd2Co2SiC indicate that Nd moments initially align ferromagnetically along the c axis around ∼12 K, but below 11 K, they tilt slightly away from the c axis, in the ac plane. Electronic structure calculations confirm the lack of spin polarization for Co 3d moments.

Evaluation of mechanical and transport properties of Zr2CoSi Heusler alloy

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Khandy, S. A.; Bhat, T. M.; Gupta, D. C.

2017-05-01

Systematic investigation of mechanical and transport properties of Zr2CoSi within the density functional theory have been analysed. From the elastic constants, the shear modulus, Young's modulus, Poisson's ratio, we conclude the ductile nature of alloy. Thermoelectric properties show that Zr2CoSi as an n-type thermoelectric material with a higher increase in Seebeck coefficient with temperature. Further the power factor analysis confirms the heavily doping of the alloy fruitful for increase in thermoelectric performance and its use for the future thermoelectric spin generators.

Gas-phase fragmentation of coordination compounds: loss of CO(2) from inorganic carbonato complexes to give metal oxide ions

PubMed

Dalgaard; McKenzie

1999-10-01

Using electrospray ionization mass spectrometry, novel transition metal oxide coordination complex ions are proposed as the products of the collision-induced dissociation (CID) of some carbonato complex ions through the loss of a mass equivalent to CO(2). CID spectra of [(tpa)CoCO(3)](+) (tpa = tris(2-pyridylmethyl)methylamine), [(bispicMe(2)en)Fe(&mgr;-O)(&mgr;-CO(3))Fe(bispicMe(2)en)]2+ (bispicMe(2)en = N,N'-dimethyl-N,N'-bis(2-pyridylmethy)eth- ane-1, 2-diamine) and [(bpbp)Cu(2)CO(3)](+) (bpbp(-) = bis[(bis-(2-pyridylmethyl)amino)methyl]-4-tertbutylpheno-lato(1-)), show peaks assigned to the mono- and dinuclear oxide cations, [(tpa)CoO](+), [(bispicMe(2)en)(2)Fe(2)(O)(2)]2+ and [(bpbp)Cu(2)O](+), as the dominant species. These results can be likened to the reverse of typical synthetic reactions in which metal hydroxide compounds react with CO(2) to give metal carbonato compounds. Because of the lack of available protons in the gas phase, novel oxide species rather than the more common hydroxide ions are generated. These oxide ions are relevant to the highly oxidizing species proposed in oxygenation reactions catalysed by metal oxides and metalloenzymes. Copyright 1999 John Wiley & Sons, Ltd.

Room-temperature magnetic topological Weyl fermion and nodal line semimetal states in half-metallic Heusler Co 2TiX (X=Si, Ge, or Sn)

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

Chang, Guoqing; Xu, Su -Yang; Zheng, Hao

Topological semimetals (TSMs) including Weyl semimetals and nodal-line semimetals are expected to open the next frontier of condensed matter and materials science. Although the first inversion breaking Weyl semimetal was recently discovered in TaAs, its magnetic counterparts, i.e., the time-reversal breaking Weyl and nodal line semimetals, remain elusive. They are predicted to exhibit exotic properties distinct from the inversion breaking TSMs including TaAs. In this paper, we identify the magnetic topological semimetal states in the ferromagnetic half-metal compounds Co 2TiX (X = Si, Ge, or Sn) with Curie temperatures higher than 350 K. Our first-principles band structure calculations show that,more » in the absence of spin-orbit coupling, Co 2TiX features three topological nodal lines. The inclusion of spin-orbit coupling gives rise to Weyl nodes, whose momentum space locations can be controlled as a function of the magnetization direction. Lastly, our results not only open the door for the experimental realization of topological semimetal states in magnetic materials at room temperature, but also suggest potential applications such as unusual anomalous Hall effect in engineered monolayers of the Co 2TiX compounds at high temperature.« less

Room-temperature magnetic topological Weyl fermion and nodal line semimetal states in half-metallic Heusler Co 2TiX (X=Si, Ge, or Sn)

DOE PAGES

Chang, Guoqing; Xu, Su -Yang; Zheng, Hao; ...

2016-12-15

Topological semimetals (TSMs) including Weyl semimetals and nodal-line semimetals are expected to open the next frontier of condensed matter and materials science. Although the first inversion breaking Weyl semimetal was recently discovered in TaAs, its magnetic counterparts, i.e., the time-reversal breaking Weyl and nodal line semimetals, remain elusive. They are predicted to exhibit exotic properties distinct from the inversion breaking TSMs including TaAs. In this paper, we identify the magnetic topological semimetal states in the ferromagnetic half-metal compounds Co 2TiX (X = Si, Ge, or Sn) with Curie temperatures higher than 350 K. Our first-principles band structure calculations show that,more » in the absence of spin-orbit coupling, Co 2TiX features three topological nodal lines. The inclusion of spin-orbit coupling gives rise to Weyl nodes, whose momentum space locations can be controlled as a function of the magnetization direction. Lastly, our results not only open the door for the experimental realization of topological semimetal states in magnetic materials at room temperature, but also suggest potential applications such as unusual anomalous Hall effect in engineered monolayers of the Co 2TiX compounds at high temperature.« less

Crystal Structure and Magnetic Properties of New Cubic Quaternary Compounds RT2Sn2Zn18 (R = La, Ce, Pr, and Nd, and T = Co and Fe)

NASA Astrophysics Data System (ADS)

Isikawa, Yosikazu; Mizushima, Toshio; Ejiri, Jun-ichi; Kitayama, Shiori; Kumagai, Keigou; Kuwai, Tomohiko; Bordet, Pierre; Lejay, Pascal

2015-07-01

The new cubic quaternary intermetallic compounds RT2Sn2Zn18 (R = La, Ce, Pr, and Nd, and T = Co and Fe) were synthesized by the mixture-metal flux method using Zn and Sn. The crystal structure was investigated by powder X-ray diffraction and with a four-circle X-ray diffractometer using single crystals. The space group of the compounds is Fdbar{3}m (No. 227). The rare-earth atom is at the cubic site which is the center of a cage composed of Zn and Sn atoms. The crystal structure is the same as the CeCr2Al20-type crystal structure except the atoms at the 16c site, i.e., the Zn atoms at the 16c site are completely replaced by Sn atoms, indicating that the compounds are crystallographically new ordered quaternary compounds. The lattice parameter a and the physical properties of the magnetic susceptibility χ, the magnetization M, and the specific heat C of these cubic caged compounds were investigated. LaCo2Sn2Zn18 and LaFe2Sn2Zn18 are enhanced Pauli paramagnets that originate from the Co and Fe itinerant 3d electrons. CeCo2Sn2Zn18 and CeFe2Sn2Zn18 are also enhanced Pauli paramagnets that originate from both the 3d electrons and Ce 4f electrons. PrCo2Sn2Zn18 and PrFe2Sn2Zn18 are nonmagnetic materials with huge values of C divided by temperature, which indicates that the ground state of Pr ions is a non-Kramers' doublet. NdCo2Sn2Zn18 and NdFe2Sn2Zn18 are magnetic materials with the Néel temperatures of 1.0 and 3.8 K, respectively. All eight compounds have large magnetic moments of Co/Fe in the paramagnetic temperature region, and thus their magnetic moments are inferred to be magnetically frustrating owing to the pyrochlore lattice in the low-temperature region.

Design new P-glycoprotein modulators based on molecular docking and CoMFA study of α, β-unsaturated carbonyl-based compounds and oxime analogs as anticancer agents

NASA Astrophysics Data System (ADS)

Sepehri, Bakhtyar; Ghavami, Raouf

2017-02-01

In this research, molecular docking and CoMFA were used to determine interactions of α, β-unsaturated carbonyl-based compounds and oxime analogs with P-glycoprotein and prediction of their activity. Molecular docking study shown these molecules establish strong Van der Waals interactions with side chain of PHE-332, PHE-728 and PHE-974. Based on the effect of component numbers on squared correlation coefficient for cross validation tests (including leave-one-out and leave-many-out), CoMFA models with five components were built to predict pIC50 of molecules in seven cancer cell lines (including Panc-1 (pancreas cancer cell line), PaCa-2 (pancreatic carcinoma cell line), MCF-7 (breast cancer cell line), A-549 (epithelial), HT-29 (colon cancer cell line), H-460 (lung cancer cell line), PC-3 (prostate cancer cell line)). R2 values for training and test sets were in the range of 0.94-0.97 and 0.84 to 0.92, respectively, and for LOO and LMO cross validation test, q2 values were in the range of 0.75-0.82 and 0.65 to 0.73, respectively. Based on molecular docking results and extracted steric and electrostatic contour maps for CoMFA models, four new molecules with higher activity with respect to the most active compound in data set were designed.

TES/Aura L2 Carbon Dioxide (CO2) Nadir V7 (TL2CO2N)

Atmospheric Science Data Center

2018-01-18

... TES/Aura L2 Carbon Dioxide (CO2) Nadir (TL2CO2N) News:  TES News Join TES News List Project ... TES Order Tool Parameters:  Earth Science Atmosphere Atmospheric Chemistry/Carbon and Hydrocarbon Compounds ...

Tracing C Fluxes From Leaf Litter To Microbial Respired CO2 And Specific Soil Compounds

NASA Astrophysics Data System (ADS)

Rubino, M.; Lubritto, C.; D'Onofrio, A.; Gleixner, G.; Terrasi, F.; Cotrufo, F. M.

2004-12-01

Despite litter decomposition is one of the major process controlling soil C stores and nutrient cycling, yet C dynamics during litter decay are poorly understood and quantified. Here we report the results of a laboratory experiment where 13C depleted leaf litter was incubated on a 13C enriched soil with the aims to: i) partition the C loss during litter decay into microbial respired-CO2 and C input into the soil; ii) identify the soil compounds where litter derived C is retained; iii) assess whether litter quality is a determinant of both the above processes. Three 13C-depleted leaf litter(delta13C ca. -43), differing in their degradability, were incubated on C4 soil (delta13C ca. -18) under laboratory controlled conditions for 8 months, with litter respiration and delta13C-CO2 being measured at regular intervals. At harvest, Compound Specific Isotope Analyses was performed on soil and litter samples in order to follow the fate of litter-derived C compounds in the various pools of SOMƒn The delta13C of soils carbohydrates, alkanes and Phospho Lipids Fatty Acids (PLFA) were measured, and the mixing model approach used to quantify the contribution of litter derived C to the specific compounds.

Electrocatalytic Production of C3-C4 Compounds by Conversion of CO2 on a Chloride-Induced Bi-Phasic Cu2O-Cu Catalyst.

PubMed

Lee, Seunghwa; Kim, Dahee; Lee, Jaeyoung

2015-12-01

Electrocatalytic conversion of carbon dioxide (CO2) has recently received considerable attention as one of the most feasible CO2 utilization techniques. In particular, copper and copper-derived catalysts have exhibited the ability to produce a number of organic molecules from CO2. Herein, we report a chloride (Cl)-induced bi-phasic cuprous oxide (Cu2O) and metallic copper (Cu) electrode (Cu2OCl) as an efficient catalyst for the formation of high-carbon organic molecules by CO2 conversion, and identify the origin of electroselectivity toward the formation of high-carbon organic compounds. The Cu2OCl electrocatalyst results in the preferential formation of multi-carbon fuels, including n-propanol and n-butane C3-C4 compounds. We propose that the remarkable electrocatalytic conversion behavior is due to the favorable affinity between the reaction intermediates and the catalytic surface. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Pt/SnO2-based CO-oxidation catalysts for CO2 lasers

NASA Technical Reports Server (NTRS)

Upchurch, Billy T.; Schryer, David R.; Hess, Robert V.; Brown, Kenneth G.; Van Norman, John D.

1990-01-01

The activity of Pt/SnO2-based CO-oxidation catalysts has been maximized by optimizing pretreatment conditions and catalyst formulation. The role of H2O in activating these catalysts and of CO2 retention in deactivating them has been determined as has the interaction of these catalysts with rare-isotope C(0-18) and (O-18)2.

First-principles study on the ferrimagnetic half-metallic Mn{sub 2}FeAs alloy

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

Qi, Santao; Zhang, Chuan-Hui, E-mail: zhangch@ustb.edu.cn; Chen, Bao

2015-05-15

Mn-based full-Heusler alloys are kinds of promising candidates for new half-metallic materials. Basing on first principles, the electronic structures and magnetic properties of the Mn{sub 2}FeAs full-Heusler alloy have been investigated in detail. The Hg{sub 2}CuTi-type Mn{sub 2}FeAs compound obeys the Slater-Pauling rule, while the anti-parallel alignment atomic magnetic moments of Mn locating at different sites indicate it a ferrimagnetic alloy. The calculated spin-down bands behave half-metallic character, exhibiting a direct gap of 0.46 eV with a 100% spin polarization at the Fermi level. More studies show the compound would maintain half-metallic nature in a large range of variational latticemore » constants. We expect that our calculated results may trigger Mn{sub 2}FeAs applying in the future spintronics field. - Graphical abstract: The d orbitals of Mn and Fe atoms split into multi-degenerated levels which create new bonding and nonbonding states. These exchange splitting shift the Fermi level to origin band gap.▪ - Highlights: • The electronic structure and magnetic properties of Mn{sub 2}FeAs full-Heusler alloy were studied. • A total magnetic moment of 3μ{sub B} was obtained for Mn{sub 2}FeAs alloy, following the SP rule M{sub t}=Z{sub t}−24. • The origin of ferrimagnetism and half-metallic character in Mn{sub 2}FeAs were discussed.« less

Three-dimensional quantitative structure-activity relationship studies on novel series of benzotriazine based compounds acting as Src inhibitors using CoMFA and CoMSIA.

PubMed

Gueto, Carlos; Ruiz, José L; Torres, Juan E; Méndez, Jefferson; Vivas-Reyes, Ricardo

2008-03-01

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of benzotriazine derivatives, as Src inhibitors. Ligand molecular superimposition on the template structure was performed by database alignment method. The statistically significant model was established of 72 molecules, which were validated by a test set of six compounds. The CoMFA model yielded a q(2)=0.526, non cross-validated R(2) of 0.781, F value of 88.132, bootstrapped R(2) of 0.831, standard error of prediction=0.587, and standard error of estimate=0.351 while the CoMSIA model yielded the best predictive model with a q(2)=0.647, non cross-validated R(2) of 0.895, F value of 115.906, bootstrapped R(2) of 0.953, standard error of prediction=0.519, and standard error of estimate=0.178. The contour maps obtained from 3D-QSAR studies were appraised for activity trends for the molecules analyzed. Results indicate that small steric volumes in the hydrophobic region, electron-withdrawing groups next to the aryl linker region, and atoms close to the solvent accessible region increase the Src inhibitory activity of the compounds. In fact, adding substituents at positions 5, 6, and 8 of the benzotriazine nucleus were generated new compounds having a higher predicted activity. The data generated from the present study will further help to design novel, potent, and selective Src inhibitors as anticancer therapeutic agents.

The assembly of two isomorphous coordination compounds based on 1,4-cyclohexanedicarboxylic acid and 2,4-diamino-6-phenyl-1,3,5-triazine

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

Li, Xue-Fei; Wang, Xiao; Lun, Hui-Jie

The compounds [Co(e,a-cis-1,4-chdc)(phdat)]{sub n} (1) and [Cd(e,a-cis-1,4-chdc)(phdat)]{sub n} (2) have been synthesized under hydrothermal method by using 1,4-cyclohexanedicarboxylic acid (1,4-H{sub 2}chdc), 2,4-diamino-6-phenyl-1,3,5-triazine (phdat) as well as CoCl{sub 2}·6H{sub 2}O, CdCl{sub 2}·2.5H{sub 2}O respectively and characterized by IR spectra, X-ray single-crystal diffraction, powder X-ray single-crystal diffraction (PXRD), elemental analyses and thermogravimetric analyses (TGA). The results show the compounds 1 and 2 are isomorphous and exhibit paddle-wheel dinuclear Co{sub 2}(CO{sub 2}){sub 4}/Cd{sub 2}(CO{sub 2}){sub 4} units, which are further connected to 1D chain structures by μ{sub 4}:η{sup 1}:η{sup 1}:η{sup 1}:η{sup 1} 1,4-chdc{sup 2–} ligands and extended into a 3D structures via differentmore » hydrogen bonding and π…π stacking interactions. Furthermore, compound 1 exhibits antiferromagnetic behavior and compound 2 displays luminescent behavior at solid state. - Graphical abstract: Two isomorphous coordination compounds 1–2 have been synthesized and characterized by XRD, IR spectra and TGA etc. Compound 1 and 2 display antiferromagnetic behavior and luminescent behavior respectively. - Highlights: • Two novel polymers based on 1,4-cyclohexanedicarboxylic acid have been synthesized. • Compounds 1 and 2 feather 1D chain structure built up from paddle-wheel SBUs. • The magnetism of 2 is investigated. • The electrochemical property and luminescent property of 1 are investigated.« less

Growth, electrical, structural, and magnetic properties of half-Heusler CoT i 1 - x F e x Sb

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

Harrington, S. D.; Rice, A. D.; Brown-Heft, T. L.

Epitaxial thin films of the substitutionally alloyed half-Heusler series CoTi 1-xFe xSb were grown by molecular beam epitaxy on InAlAs/InP(001) substrates for concentrations 0.0 ≤ x ≤ 1.0. The influence of Fe on the structural, electronic, and magnetic properties was studied and compared to that expected from density functional theory. The films are epitaxial and single crystalline, as measured by reflection high-energy electron diffraction and X-ray diffraction. Using in-situ X-ray photoelectron spectroscopy, only small changes in the valence band are detected for x ≤ 0.5. For films with x ≥ 0.05, ferromagnetism is observed in SQUID magnetometry with a saturationmore » magnetization that scales linearly with Fe content. A dramatic decrease in the magnetic moment per formula unit occurs when the Fe is substitutionally alloyed on the Co site indicating a strong dependence on the magnetic moment with site occupancy. A crossover from both in-plane and out-of-plane magnetic moments to only in-plane moment occurs for higher concentrations of Fe. Ferromagnetic resonance indicates a transition from weak to strong interaction with a reduction in inhomogeneous broadening as Fe content is increased. Temperature-dependent transport reveals a semiconductor to metal transition with thermally activated behavior for x ≤ 0.5. Anomalous Hall effect and large negative magnetoresistance (up to -18.5% at 100 kOe for x=0.3) are observed for higher Fe content films. Evidence of superparamagnetism for x=0.3 and x=0.2 suggests for moderate levels of Fe, demixing of the CoTi 1-xFe xSb films into Fe rich and Fe deficient regions may be present. Atom probe tomography is used to examine the Fe distribution in a x=0.3 film. Finally, statistical analysis reveals a nonhomogeneous distribution of Fe atoms throughout the film, which is used to explain the observed magnetic and electrical behavior.« less

Growth, electrical, structural, and magnetic properties of half-Heusler CoT i 1 - x F e x Sb

DOE PAGES

Harrington, S. D.; Rice, A. D.; Brown-Heft, T. L.; ...

2018-01-12

Epitaxial thin films of the substitutionally alloyed half-Heusler series CoTi 1-xFe xSb were grown by molecular beam epitaxy on InAlAs/InP(001) substrates for concentrations 0.0 ≤ x ≤ 1.0. The influence of Fe on the structural, electronic, and magnetic properties was studied and compared to that expected from density functional theory. The films are epitaxial and single crystalline, as measured by reflection high-energy electron diffraction and X-ray diffraction. Using in-situ X-ray photoelectron spectroscopy, only small changes in the valence band are detected for x ≤ 0.5. For films with x ≥ 0.05, ferromagnetism is observed in SQUID magnetometry with a saturationmore » magnetization that scales linearly with Fe content. A dramatic decrease in the magnetic moment per formula unit occurs when the Fe is substitutionally alloyed on the Co site indicating a strong dependence on the magnetic moment with site occupancy. A crossover from both in-plane and out-of-plane magnetic moments to only in-plane moment occurs for higher concentrations of Fe. Ferromagnetic resonance indicates a transition from weak to strong interaction with a reduction in inhomogeneous broadening as Fe content is increased. Temperature-dependent transport reveals a semiconductor to metal transition with thermally activated behavior for x ≤ 0.5. Anomalous Hall effect and large negative magnetoresistance (up to -18.5% at 100 kOe for x=0.3) are observed for higher Fe content films. Evidence of superparamagnetism for x=0.3 and x=0.2 suggests for moderate levels of Fe, demixing of the CoTi 1-xFe xSb films into Fe rich and Fe deficient regions may be present. Atom probe tomography is used to examine the Fe distribution in a x=0.3 film. Finally, statistical analysis reveals a nonhomogeneous distribution of Fe atoms throughout the film, which is used to explain the observed magnetic and electrical behavior.« less

Stripe Antiferromagnetic Spin Fluctuations in SrCo 2As 2

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

Jayasekara, Wageesha; Lee, Young-Jin; Pandey, Abhishek

Inelastic neutron scattering measurements of paramagnetic SrCo 2As 2 at T = 5 K reveal antiferromagnetic (AFM) spin fluctuations that are peaked at a wave vector of Q AFM = (1/2, 1/2, 1) and possess a large energy scale. These stripe spin fluctuations are similar to those found in AFe 2As 2 compounds, where spin-density wave AFM is driven by Fermi surface nesting between electron and hole pockets separated by Q AFM. SrCo 2As 2 has a more complex Fermi surface and band-structure calculations indicate a potential instability toward either a ferromagnetic or stripe AFM ground state. The results suggestmore » that stripe AFM magnetism is a general feature of both iron and cobalt-based arsenides and the search for spin fluctuation-induced unconventional superconductivity should be expanded to include cobalt-based compounds.« less

Synthesis, structural and fungicidal studies of hydrazone based coordination compounds

NASA Astrophysics Data System (ADS)

Sharma, Amit Kumar; Chandra, Sulekh

2013-02-01

The coordination compounds of the Co(II), Ni(II) and Cu(II) metal ions derived from imine based ligand, benzil bis(carbohydarzone) were structurally and pharmaceutically studied. The compounds have the general stoichiometry [M(L)]X2 and [Co(L)X2], where M = Ni(II) and Cu(II), and X=NO3- and Cl- ions. The analytical techniques like elemental analyses, molar conductance measurements, magnetic susceptibility measurements, IR, UV/Visible, NMR, ESI mass and EPR were used to study the compounds. The key IR bands, i.e., amide I, amide II and amide III stretching vibrations accounts for the tetradentate metal binding nature of the ligand. The electronic and EPR spectral results suggest the square planar Ni(II) and Cu(II) complexes (giso = 2.11-2.22) and tetragonal geometry Co(II) complexes (giso = 2.10-2.17). To explore the compounds in the biological field, they were examined against the opportunistic pathogens, i.e., Alternaria brassicae, Aspergillus niger and Fusarium oxysporum. The partial covalent character of metal-ligand bond is supported by the orbital reduction factor k (0.62-0.92) and nephalauxetic parameter β (0.55-0.57).

Dicobalt-μ-oxo polyoxometalate compound, [(α(2)-P2W17O61Co)2O](14-): a potent species for water oxidation, C-H bond activation, and oxygen transfer.

PubMed

Barats-Damatov, Delina; Shimon, Linda J W; Weiner, Lev; Schreiber, Roy E; Jiménez-Lozano, Pablo; Poblet, Josep M; de Graaf, Coen; Neumann, Ronny

2014-02-03

High-valent oxo compounds of transition metals are often implicated as active species in oxygenation of hydrocarbons through carbon-hydrogen bond activation or oxygen transfer and also in water oxidation. Recently, several examples of cobalt-catalyzed water oxidation have been reported, and cobalt(IV) species have been suggested as active intermediates. A reactive species, formally a dicobalt(IV)-μ-oxo polyoxometalate compound [(α2-P2W17O61Co)2O](14-), [(POMCo)2O], has now been isolated and characterized by the oxidation of a monomeric [α2-P2W17O61Co(II)(H2O)](8-), [POMCo(II)H2O], with ozone in water. The crystal structure shows a nearly linear Co-O-Co moiety with a Co-O bond length of ∼1.77 Å. In aqueous solution [(POMCo)2O] was identified by (31)P NMR, Raman, and UV-vis spectroscopy. Reactivity studies showed that [(POMCo)2O]2O] is an active compound for the oxidation of H2O to O2, direct oxygen transfer to water-soluble sulfoxides and phosphines, indirect epoxidation of alkenes via a Mn porphyrin, and the selective oxidation of alcohols by carbon-hydrogen bond activation. The latter appears to occur via a hydrogen atom transfer mechanism. Density functional and CASSCF calculations strongly indicate that the electronic structure of [(POMCo)2O]2O] is best defined as a compound having two cobalt(III) atoms with two oxidized oxygen atoms.

Study on the spin-states of cobalt-based double-layer perovskite Sr2Y0.5Ca0.5Co2O7

NASA Astrophysics Data System (ADS)

He, H.; Zhang, W. Y.

2008-02-01

The spin-states of cobalt based perovskite compounds depend sensitively on the valence state and local crystal environment of Co ions and the rich physical properties arise from strong coupling among charge, spin, and orbital degrees of freedom. While extensive studies have been carried out in the past, most of them concentrated on the isotropic compound LaCoO3. In this paper, using the unrestricted Hartree-Fock approximation and the real-space recursion method, we have investigated the competition of various magnetically ordered spin-states of anisotropic double-layered perovskite Sr2Y0.5Ca0.5Co2O7. The energy comparison among these states shows that the nearest-neighbor high-spin-intermediate-spin ferromagnetically ordered state is the relevant magnetic ground state of the compound. The magnetic structure and sizes of magnetic moments are consistent with the recent experimental observation.

Chemical disorder as an engineering tool for spin polarization in Mn3Ga -based Heusler systems

NASA Astrophysics Data System (ADS)

Chadov, S.; D'Souza, S. W.; Wollmann, L.; Kiss, J.; Fecher, G. H.; Felser, C.

2015-03-01

Our study highlights spin-polarization mechanisms in metals by focusing on the mobilities of conducting electrons with different spins instead of their quantities. Here, we engineer electron mobility by applying chemical disorder induced by nonstoichiometric variations. As a practical example, we discuss the scheme that establishes such variations in tetragonal Mn3Ga Heusler material. We justify this approach using first-principles calculations of the spin-projected conductivity components based on the Kubo-Greenwood formalism. It follows that, in the majority of cases, even a small substitution of some other transition element instead of Mn may lead to a substantial increase in spin polarization along the tetragonal axis.

Thermal and magnetic hysteresis associated with martensitic and magnetic phase transformations in Ni52Mn25In16Co7 Heusler alloy

NASA Astrophysics Data System (ADS)

Madiligama, A. S. B.; Ari-Gur, P.; Ren, Y.; Koledov, V. V.; Dilmieva, E. T.; Kamantsev, A. P.; Mashirov, A. V.; Shavrov, V. G.; Gonzalez-Legarreta, L.; Grande, B. H.

2017-11-01

Ni-Mn-In-Co Heusler alloys demonstrate promising magnetocaloric performance for use as refrigerants in magnetic cooling systems with the goal of replacing the lower efficiency, eco-adverse fluid-compression technology. The largest change in entropy occurs when the applied magnetic field causes a merged structural and magnetic transformation and the associated entropy changes of the two transformations works constructively. In this study, magnetic and crystalline phase transformations were each treated separately and the effects of the application of magnetic field on thermal hystereses associated with both structural and magnetic transformations of the Ni52Mn25In16Co7 were studied. From the analysis of synchrotron diffraction data and thermomagnetic measurements, it was revealed that the alloy undergoes both structural (from cubic austenite to a mixture of 7M &5M modulated martensite) and magnetic (ferromagnetic to a low-magnetization phase) phase transformations. Thermal hysteresis is associated with both transformations, and the variation of the thermal hystereses of the magnetic and structural transformations with applied magnetic field is significantly different. Because of the differences between the hystereses loops of the two transformations, they merge only upon heating under a certain magnetic field.

CO2 and humidity removal system for extended Shuttle missions - CO2, H2O, and trace contaminant equilibrium testing

NASA Technical Reports Server (NTRS)

Davis, S. H.; Kissinger, L. D.

1977-01-01

The equilibrium relationships for the co-adsorption of CO2 and H2O on an amine coated acrylic ester are presented. The equilibrium data collection and reduction techniques are discussed. Based on the equilibrium relationship, other modes of operation of systems containing HS-C are discussed and specific space applications for HS-C are presented. Equilibrium data for 10 compounds which are found as trace contaminants in closed environments are also presented.

Seed oil extraction from red prickly pear using hexane and supercritical CO2 : assessment of phenolic compound composition, antioxidant and antibacterial activities.

PubMed

Koubaa, Mohamed; Mhemdi, Houcine; Barba, Francisco J; Angelotti, Armel; Bouaziz, Fatma; Chaabouni, Semia Ellouz; Vorobiev, Eugène

2017-01-01

Investigating Opuntia species for their seed oil content is of much importance owing to their potential use for food and in cosmetic applications. These oils have an important content in unsaturated fatty acids as well as antioxidant compounds (e.g. polyphenols, vitamin E), which have been associated with the prevention of some chronic diseases. Moreover, Opuntia stricta oils possess important antimicrobial activities. For instance, the main focus of this study was to compare the effectiveness of conventional (hexane extraction) and novel (supercritical (SC)-CO 2 ) extraction methods for the recovery of oil and phenolic compounds from O. stricta seeds. The oil yield of both extracts was then compared and the polyphenol content and composition of both extracts were determined by liquid chromatography-high-resolution mass spectrometry. Additionally, antioxidant (DPPH assay) and antimicrobial activities (disc diffusion method) of O. stricta seed oils were determined. The oil yield (based on Soxhlet's method) of O. stricta seeds was determined using SC-CO 2 (49.9 ± 2.2%), and hexane (49.0 ± 1.5%). Although obtaining similar oil extraction yields using the two methods, the extracted oil using SC-CO 2 was more enriched in polyphenols (172.2 ± 11.9 µg gallic acid equivalents (GAE) g -1 oil) than that extracted using hexane (76.0 ± 6.9 µg GAE g -1 of oil). Polyphenol profiles showed that the SC-CO 2 process led to the yield of more compounds (45) than that using hexane extraction (11). Moreover, the antioxidant and antimicrobial activities of SC-CO 2 extract showed a high percentage of inhibition. SC-CO 2 extraction of O. stricta seed oil led to extraction of oil with a similar yield to that with hexane extraction, but with higher polyphenol content. The extract containing polyphenols exhibited high antioxidant and antibacterial properties, demonstrating their great potential as feedstock for high-oil quality. © 2016 Society of Chemical Industry. © 2016 Society of

Interface formation of epitaxial MgO/Co2MnSi(001) structures: Elemental segregation and oxygen migration

NASA Astrophysics Data System (ADS)

McFadden, Anthony; Wilson, Nathaniel; Brown-Heft, Tobias; Pennachio, Daniel; Pendharkar, Mihir; Logan, John A.; Palmstrøm, Chris J.

2017-12-01

The interface formation in epitaxial MgO /Co2MnSi (001) films was studied using in-situ X-ray photoelectron spectroscopy (XPS). MgO was deposited on single crystal Co2MnSi (001) layers using e-beam evaporation: a technique which is expected to oxidize the Co2MnSi layer somewhat due to the rise in oxygen partial pressure during MgO deposition while leaving the deposited MgO oxygen deficient. Not unexpectedly, we find that e-beam evaporation of MgO raises the oxygen background in the deposition chamber to a level that readily oxidizes the Co2MnSi surface, with oxygen bonding preferentially to Mn and Si over Co. Interestingly, this oxidation causes an elemental segregation, with Mn-Si effectively moving toward the surface, resulting in an MgO /Co2MnSi interface with a composition significantly differing from the original surface of the unoxidized Co2MnSi film. As MgO is deposited on the oxidized Co2MnSi , the Mn-oxides are reduced, while the Si oxide remains, and is only somewhat reduced after additional annealing in ultrahigh vacuum. Annealing after the MgO is grown on Co2MnSi causes oxygen to move away from the oxidized Co2MnSi interface toward the surface and into the MgO. This observation is consistent with an increase in the tunneling magnetoresistance ratio with post-growth annealing measured in fabricated magnetic tunnel junctions (MTJs). The findings are discussed in light of fabrication of MgO/Heusler based MTJs, where the exponential decay of tunneling probability with contact separation exemplifies the importance of the ferromagnet/tunnel barrier interface.

Transport properties of Y1-xNdxCo2 compounds

NASA Astrophysics Data System (ADS)

Uchima, K.; Takeda, M.; Zukeran, C.; Nakamura, A.; Arakaki, N.; Komesu, S.; Takaesu, Y.; Hedo, M.; Nakama, T.; Yagasaki, K.; Uwatoko, Y.; Burkov, A. T.

2012-12-01

Electrical resistivity ρ and thermopower S of light rare earth-based pseudo-binary Y1-xNdxCo2 alloys have been measured at temperatures from 2 K to 300 K and under pressures up to 3.5 GPa. The Curie temperature of the alloys, TC, determined from characteristic features in the temperature dependences of the transport properties, decreases with decreasing Nd concentration x and vanishes around xc = 0.3. The residual resistivity has a pronounced maximum at x = xc. The temperature coefficient of thermopower dS/dT at low temperature limit shows a complex dependence on alloy composition: it changes its sign from negative to positive at x ≍ 0.2, having a maximum at x = xc, and is nearly composition independent at x > 0.5. The pressure dependences of TC and ρ0 of Yo.6Ndo.4Co2 reveal the behavior similar to that observed in the Y1-xRxHCo2 (RH = heavy rare earth) alloy systems, which implies that the magnetic state of the Co-3d electron subsystem is responsible for the transport properties in the Y1-xNdxCo2 alloys.

Structural and chemical ordering of Heusler C o x M n y G e z epitaxial films on Ge (111): Quantitative study using traditional and anomalous x-ray diffraction techniques

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

Collins, B. A.; Chu, Y. S.; He, L.

2015-12-14

Epitaxial films of C o x M n y G e z grown on Ge (111) substrates by molecular-beam-epitaxy techniques have been investigated as a continuous function of composition using combinatorial synchrotron x-ray diffraction (XRD) and x-ray fluorescence (XRF) spectroscopy techniques. A high-resolution ternary epitaxial phase diagram is obtained, revealing a small number of structural phases stabilized over large compositional regions. Ordering of the constituent elements in the compositional region near the full Heusler alloy C o 2 MnGe has been examined in detail using both traditional XRD and a new multiple-edge anomalous diffraction (MEAD) technique. Multiple-edge anomalous diffraction involvesmore » analyzing the energy dependence of multiple reflections across each constituent absorption edge in order to detect and quantify the elemental distribution of occupation in specific lattice sites. Results of this paper show that structural and chemical ordering are very sensitive to the Co : Mn atomic ratio, such that the ordering is the highest at an atomic ratio of 2 but significantly reduced even a few percent off this ratio. The in-plane lattice is nearly coherent with that of the Ge substrate, while the approximately 2% lattice mismatch is accommodated by the out-of-plane tetragonal strain. The quantitative MEAD analysis further reveals no detectable amount (<0.5%) of Co-Mn site swapping, but instead high levels (26%) of Mn-Ge site swapping. Increasing Ge concentration above the Heusler stoichiometry ( C o 0.5 M n 0.25 G e 0.25 ) is shown to correlate with increased lattice vacancies, antisites, and stacking faults, but reduced lattice relaxation. The highest degree of chemical ordering is observed off the Heusler stoichiometry with a Ge enrichment of 5 at.%.« less

Synthesis and study of electronic state of Sr2CrO2Co2As2 with CoAs conduction layers

NASA Astrophysics Data System (ADS)

Suzuki, Atsushi; Ohta, Hiroto; Aruga Katori, Hiroko

2017-06-01

We successfully synthesized a new member of compounds with the CoAs layer, Sr2CrO2Co2As2, and its partially substituted systems Sr2CrO2(Tmx Co1- x )2As2 (Tm = Fe, Ni), and measured magnetization and electric resistivity of these polycrystalline compounds. As a result of magnetic measurement for Sr2CrO2Co2As2, magnetic moments of Co do not construct an itinerant electronic ferromagnetism unlike other compounds with the CoPn (Pn=P and As) layers. Both Sr2CrO2(Tmx Co1- x )2As2 with Tm = Fe and Ni also do not show an itinerant electronic ferromagnetism down to 2 K. For each solid solution of Sr2CrO2(Fe x Co1- x )2As2 with x > 0.0, ρ weakly increases with the decrease of T at low temperature region, indicating that the mixed occupancy of Cr and Fe within the conducting layers occurs in Sr2CrO2(Fe x Co1- x )2As2. We conclude that the absence of ferromagnetism in Sr2CrO2Co2As2 is due to the self-electron-doping from Cr to the conduction bands and the attempt to recover the ferromagnetism by the hole-doping effect is prevented by the mixed occupancy of Cr and Fe in Sr2CrO2 (Fe x Co1- x )2As2 with x > 0.0. The result of our structural analysis supports that the disappearance of itinerant electronic ferromagnetism in Sr2CrO2Co2As2 is due to the self-electron-doping from Cr.

Secondary Amine Functional Disiloxanes as CO2 Sorbents

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

O'Brien, MJ; Farnum, RL; Perry, RJ

2014-05-01

A series of two different types of secondary amine functional disiloxanes were prepared and screened as CO2 capture solvents. The first group of materials contained RNHCH2CH2CH2 side chains where the R groups were C1-6 alkyls. When R was a primary alkyl group, these materials exhibited CO2 uptake values slightly in excess of theoretical. As the alkyl groups were changed to more sterically hindered secondary or tertiary alkyls, the uptake was less efficient. Heats of absorption values for these materials were generally in the range 2000-2200 kJ/kg of CO2, values significantly lower than those obtained for primary amine functional disiloxanes (2500-2700more » kJ/kg of CO2). Also explored were a series of secondary amine functional disiloxanes with X-CH2CH2NH-CH2CH2CH2 - substituents. When X was an electron-donating group (RO-, R2N-, RO-CH2-) the CO2 uptake was also in excess of theoretical. Interestingly, these compounds were generally found to produce carbamate salts that were flowable, low-viscosity oils. Furthermore, the heat of absorption values determined for these materials were even lower. Most compounds gave values below 2000 kJ/kg of CO2. Overall the most promising results were obtained with a methoxyethylaminopropyl derivative, an ethoxyethylaminopropyl-containing material, and a dimethylaminoethylaminopropyl-based compound. These materials showed excellent CO2 uptake, had low heats of absorption, and produced carbamate salts that were flowable liquids even at room temperature.« less

Tracing the link between plant volatile organic compound emissions and CO2 fluxes and by stable isotopes

NASA Astrophysics Data System (ADS)

Werner, Christiane; Wegener, Frederik; Jardine, Kolby

2015-04-01

The vegetation exerts a large influence on the atmosphere through the emission of volatile organic compounds (VOCs) and the emission and uptake of the greenhouse gas CO2. Despite the enormous importance, processes controlling plant carbon allocation into primary and secondary metabolism, such as photosynthetic carbon uptake, respiratory CO2 emission and VOC synthesis, remains unclear. Moreover, vegetation-atmosphere CO2 exchange is associated with a large isotopic imprint due to photosynthetic carbon isotope discrimination and 13C-fractionation during respiratory CO2 release1. The latter has been proposed to be related to carbon partitioning in the metabolic branching points of the respiratory pathways and secondary metabolism, which are linked via a number of interfaces including the central metabolite pyruvate. Notably, it is a known substrate in a large array of secondary pathways leading to the biosynthesis of many volatile organic compounds (VOCs), such as volatile isoprenoids, oxygenated VOCs, aromatics, fatty acid oxidation products, which can be emitted by plants. Here we investigate the linkage between VOC emissions, CO2 fluxes and associated isotope effects based on simultaneous real-time measurements of stable carbon isotope composition of branch respired CO2 (CRDS) and VOC fluxes (PTR-MS). We utilized positionally specific 13C-labeled pyruvate branch feeding experiments in the mediterranean shrub (Halimium halimifolium) to trace the partitioning of C1, C2, and C3 carbon atoms of pyruvate into VOCs versus CO2 emissions in the light and in the dark. In the light, we found high emission rates of a large array of VOC including volatile isoprenoids, oxygenated VOCs, green leaf volatiles, aromatics, sulfides, and nitrogen containing VOCs. These observations suggest that in the light, H. halimifolium dedicates a high carbon flux through secondary biosynthetic pathways including the pyruvate dehydrogenase bypass, mevalonic acid, MEP/DOXP, shikimic acid, and

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

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

Efficient hydrogenation of organic carbonates, carbamates and formates indicates alternative routes to methanol based on CO2 and CO.

PubMed

Balaraman, Ekambaram; Gunanathan, Chidambaram; Zhang, Jing; Shimon, Linda J W; Milstein, David

2011-07-22

Catalytic hydrogenation of organic carbonates, carbamates and formates is of significant interest both conceptually and practically, because these compounds can be produced from CO2 and CO, and their mild hydrogenation can provide alternative, mild approaches to the indirect hydrogenation of CO2 and CO to methanol, an important fuel and synthetic building block. Here, we report for the first time catalytic hydrogenation of organic carbonates to alcohols, and carbamates to alcohols and amines. Unprecedented homogeneously catalysed hydrogenation of organic formates to methanol has also been accomplished. The reactions are efficiently catalysed by dearomatized PNN Ru(II) pincer complexes derived from pyridine- and bipyridine-based tridentate ligands. These atom-economical reactions proceed under neutral, homogeneous conditions, at mild temperatures and under mild hydrogen pressures, and can operate in the absence of solvent with no generation of waste, representing the ultimate 'green' reactions. A possible mechanism involves metal-ligand cooperation by aromatization-dearomatization of the heteroaromatic pincer core.

Efficient hydrogenation of organic carbonates, carbamates and formates indicates alternative routes to methanol based on CO2 and CO

NASA Astrophysics Data System (ADS)

Balaraman, Ekambaram; Gunanathan, Chidambaram; Zhang, Jing; Shimon, Linda J. W.; Milstein, David

2011-08-01

Catalytic hydrogenation of organic carbonates, carbamates and formates is of significant interest both conceptually and practically, because these compounds can be produced from CO2 and CO, and their mild hydrogenation can provide alternative, mild approaches to the indirect hydrogenation of CO2 and CO to methanol, an important fuel and synthetic building block. Here, we report for the first time catalytic hydrogenation of organic carbonates to alcohols, and carbamates to alcohols and amines. Unprecedented homogeneously catalysed hydrogenation of organic formates to methanol has also been accomplished. The reactions are efficiently catalysed by dearomatized PNN Ru(II) pincer complexes derived from pyridine- and bipyridine-based tridentate ligands. These atom-economical reactions proceed under neutral, homogeneous conditions, at mild temperatures and under mild hydrogen pressures, and can operate in the absence of solvent with no generation of waste, representing the ultimate ‘green’ reactions. A possible mechanism involves metal-ligand cooperation by aromatization-dearomatization of the heteroaromatic pincer core.

Electronic structure and magnetic properties of disordered Co{sub 2}FeAl Heusler alloy

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

Jain, Vishal, E-mail: vjain045@gmail.com; Jain, Vivek, E-mail: vjain045@gmail.com; Sudheesh, V. D., E-mail: vjain045@gmail.com

The effects of disorder on the magnetic properties of Co{sub 2}FeAl alloy are reported. X-ray diffraction exhibit A2-type disordered structure. Room temperature Mössbauer studies show the presence of two sextets with hyperfine field values of 31T and 30T along with a nonmagnetic singlet. The electronic structure of ordered and disordered Co{sub 2}FeAl alloys, investigated by means of the KKR Green's-function method shows that the magnetic moment of the ordered structure is 5.08μ{sub B} and is 5.10μ{sub B} when disordered. However, a much higher magnetic moment of 5.74μ{sub B} is observed experimentally.

Diphosphine- and CO-Induced Fragmentation of Chloride-bridged Dinuclear Complex and Cp*Ir(mu-Cl)(3)Re(CO)(3) and Attempted Synthesis of Cp*Ir(mu-Cl)(3)Mn(CO)(3): Spectroscopic Data and X-ray Diffraction Structures of the Pentamethylcyclopentadienyl Compounds [Cp*IrCl{(Z)-Ph2PCH = CHPPh2}][Cl]center dot 2CHCl(3) and Cp*Ir(CO)Cl-2

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

Hammons, Casey; Wang, Xiaoping; Nesterov, Vladimir

2010-01-01

The confacial bioctahedral compound Cp*Ir(mu-Cl)(3)Re(CO)(3) (1) undergoes rapid fragmentation in the presence of the unsaturated diphosphine ligand (Z)-Ph2PCH = CHPPh2 to give the mononuclear compounds [Cp*IrCl {(Z)-Ph2PCH = CHPPh2}][Cl] (2) and fac-ClRe(CO)(3)[(Z)-Ph2PCH = CHPPh2] (3). 2 has been characterized by H-1 and P-31 NMR spectroscopy and X-ray diffraction analysis. 2 center dot 2CHCl(3) crystallizes in the monoclinic space group C2/c, a = 35.023 (8) angstrom, b = 10.189 (2) angstrom, c = 24.003 (6) angstrom, b = 103.340 (3), V = 8,335 (3) angstrom 3, Z = 8, and d(calc) = 1.647 Mg/m(3); R = 0.0383, R-w = 0.1135 formore » 8,178 reflections with I> 2 sigma(I). The Ir(III) center in 2 exhibits a six-coordinate geometry and displays a chelating diphosphine group. Compound 1 reacts with added CO with fragmentation to yield the known compounds Cp*Ir(CO)Cl-2 (4) and ClRe(CO)(5) (5) in near quantitative yield by IR spectroscopy. Using the protocol established by our groups for the synthesis of 1, we have explored the reaction of [Cp*IrCl2](2) with ClMn(CO)(5) as a potential route to Cp*Ir(mu-Cl)(3)Mn(CO)(3); unfortunately, 4 was the only product isolated from this reaction. The solid-state structure of 4 was determined by X-ray diffraction analysis. 4 crystallizes in the triclinic space group P-1, a = 7.4059 (4) angstrom, b = 7.8940 (4) angstrom, c = 11.8488 (7) angstrom, alpha = 80.020 (1), beta = 79.758 (1), gamma = 68.631 (1), V = 630.34 (6) angstrom(3), Z = 2, and d(calc) = 2.246 Mg/m(3); R = 0.0126, R-w = 0.0329 for 2,754 reflections with I> 2 sigma(I). The expected three-legged piano-stool geometry in 4 has been crystallographically confirmed.« less

The potential influence of CO2, as an agent for euthanasia, on the pharmacokinetics of basic compounds in rodents.

PubMed

Angus, Derek W; Baker, James A; Mason, Rona; Martin, Iain J

2008-02-01

Rodent tissue distribution and pharmacokinetic studies were performed on basic compounds Org A and Org B in support of central nervous system drug discovery programs. A consistent observation from these studies was that drug concentrations in plasma obtained by cardiac puncture after CO(2) euthanasia were markedly higher compared with those from other sampling methods (serial sampling, isoflurane anesthesia, or cervical dislocation). Further investigations demonstrated that CO(2) euthanasia led to a reduction in blood pH in both rats and mice, which was not observed with the other sampling methods. The use of CO(2) euthanasia resulted in a decrease in the brain/plasma ratio of Org B, largely as a result of increased plasma concentrations. The pharmacokinetics of a basic drug, raloxifene, in rat were also influenced by sampling technique. CO(2) euthanasia before sampling, resulted in a 2- to 3-fold increase in the area under the drug concentration-time curve, a decrease in plasma clearance, and a decrease in the steady-state volume of distribution compared with isoflurane anesthesia. It is proposed that a decrease in the pH of blood relative to that of other tissues, as a consequence of CO(2) exposure, results in a redistribution of basic compounds out of the tissues, leading to higher concentrations in plasma.

Decarboxylation of Carbon Compounds as a Potential Source for CO2 and CO Observed by SAM at Yellowknife Bay, Gale Crater, Mars

NASA Technical Reports Server (NTRS)

Eigenbrode, J. L.; Bower, H.; Archer, P. Jr.

2014-01-01

Martian carbon was detected in the Sheepbed mudtsone at Yellowknife Bay, Gale Crater, Mars by the Sample Analysis at Mars (SAM) instrument onboard Curiosity, the rover of the Mars Science Laboratory missio]. The carbon was detected as CO2 thermally evolved from drilled and sieved rock powder that was delivered to SAM as a <150-micron-particle- size fraction. Most of the CO2 observed in the Cumberland (CB) drill hole evolved between 150deg and 350deg C. In the John Klein (JK) drill hole, the CO2 evolved up to 500deg C. Hypotheses for the source of the the CO2 include the breakdown of carbonate minerals reacting with HCl released from oxychlorine compounds, combustion of organic matter by O2 thermally evolved from the same oxychlorine minerals, and the decarboxylation of organic molecules indigenous to the martian rock sample. Here we explore the potential for the decarboxylation hypothesis.

First-principles study of magnetoelastic effect in the difluoride compounds MF2 (M=Mn, Fe, Co, Ni)

NASA Astrophysics Data System (ADS)

Das, Hena; Kanungo, Sudipta; Saha-Dasgupta, T.

2012-08-01

Employing first-principles density-functional-theory-based calculations, we study the electronic structure and magnetoelastic effect in difluoride compounds MF2 (M=Mn, Fe, Co, Ni). The magnetoelastic-effect-driven cell-parameter changes across the series are found to exhibit nonmonotonic behavior in agreement with recent experimental reports. Our study reveals that this originates from the nonmonotonicity in the exchange striction of the bond-stretching phonon mode associated with the short M-F bond. Our study also uncovers the role of M-F covalency in driving the nonmonotonic behavior of the M-M exchange interaction across the series.

Insight into the structural requirements of proton pump inhibitors based on CoMFA and CoMSIA studies.

PubMed

Nayana, M Ravi Shashi; Sekhar, Y Nataraja; Nandyala, Haritha; Muttineni, Ravikumar; Bairy, Santosh Kumar; Singh, Kriti; Mahmood, S K

2008-10-01

In the present study, a series of 179 quinoline and quinazoline heterocyclic analogues exhibiting inhibitory activity against Gastric (H+/K+)-ATPase were investigated using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices (CoMSIA) methods. Both the models exhibited good correlation between the calculated 3D-QSAR fields and the observed biological activity for the respective training set compounds. The most optimal CoMFA and CoMSIA models yielded significant leave-one-out cross-validation coefficient, q(2) of 0.777, 0.744 and conventional cross-validation coefficient, r(2) of 0.927, 0.914 respectively. The predictive ability of generated models was tested on a set of 52 compounds having broad range of activity. CoMFA and CoMSIA yielded predicted activities for test set compounds with r(pred)(2) of 0.893 and 0.917 respectively. These validation tests not only revealed the robustness of the models but also demonstrated that for our models r(pred)(2) based on the mean activity of test set compounds can accurately estimate external predictivity. The factors affecting activity were analyzed carefully according to standard coefficient contour maps of steric, electrostatic, hydrophobic, acceptor and donor fields derived from the CoMFA and CoMSIA. These contour plots identified several key features which explain the wide range of activities. The results obtained from models offer important structural insight into designing novel peptic-ulcer inhibitors prior to their synthesis.

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.

Large reversible magnetostrictive effect of MnCoSi-based compounds prepared by high-magnetic-field solidification

NASA Astrophysics Data System (ADS)

Hu, Q. B.; Hu, Y.; Zhang, S.; Tang, W.; He, X. J.; Li, Z.; Cao, Q. Q.; Wang, D. H.; Du, Y. W.

2018-01-01

The MnCoSi compound is a potential magnetostriction material since the magnetic field can drive a metamagnetic transition from an antiferromagnetic phase to a high magnetization phase in it, which accompanies a large lattice distortion. However, a large driving magnetic field, magnetic hysteresis, and poor mechanical properties seriously hinder its application for magnetostriction. By substituting Fe for Mn and introducing vacancies of the Mn element, textured and dense Mn0.97Fe0.03CoSi and Mn0.88CoSi compounds are prepared through a high-magnetic-field solidification approach. As a result, large room-temperature and reversible magnetostriction effects are observed in these compounds at a low magnetic field. The origin of this large magnetostriction effect and potential applications are discussed.

Synthesis, Structure, Bonding, and Reactivity of Metal Complexes Comprising Diborane(4) and Diborene(2): [{Cp*Mo(CO)2 }2 {μ-η2 :η2 -B2 H4 }] and [{Cp*M(CO)2 }2 B2 H2 M(CO)4 ], M=Mo,W.

PubMed

Mondal, Bijan; Bag, Ranjit; Ghorai, Sagar; Bakthavachalam, K; Jemmis, Eluvathingal D; Ghosh, Sundargopal

2018-07-02

The reaction of [(Cp*Mo) 2 (μ-Cl) 2 B 2 H 6 ] (1) with CO at room temperature led to the formation of the highly fluxional species [{Cp*Mo(CO) 2 } 2 {μ-η 2 :η 2 -B 2 H 4 }] (2). Compound 2, to the best of our knowledge, is the first example of a bimetallic diborane(4) conforming to a singly bridged C s structure. Theoretical studies show that 2 mimics the Cotton dimolybdenum-alkyne complex [{CpMo(CO) 2 } 2 C 2 H 2 ]. In an attempt to replace two hydrogen atoms of diborane(4) in 2 with a 2e [W(CO) 4 ] fragment, [{Cp*Mo(CO) 2 } 2 B 2 H 2 W(CO) 4 ] (3) was isolated upon treatment with [W(CO) 5 ⋅thf]. Compound 3 shows the intriguing presence of [B 2 H 2 ] with a short B-B length of 1.624(4) Å. We isolated the tungsten analogues of 3, [{Cp*W(CO) 2 } 2 B 2 H 2 W(CO) 4 ] (4) and [{Cp*W(CO) 2 } 2 B 2 H 2 Mo(CO) 4 ] (5), which provided direct proof of the existence of the tungsten analogue of 2. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Characterization of trace gases measured over Alberta oil sands mining operations: 76 speciated C2-C10 volatile organic compounds (VOCs), CO2, CH4, CO, NO, NO2, NOy, O3 and SO2

NASA Astrophysics Data System (ADS)

Simpson, I. J.; Blake, N. J.; Barletta, B.; Diskin, G. S.; Fuelberg, H. E.; Gorham, K.; Huey, L. G.; Meinardi, S.; Rowland, F. S.; Vay, S. A.; Weinheimer, A. J.; Yang, M.; Blake, D. R.

2010-08-01

Oil sands comprise 30% of the world's oil reserves and the crude oil reserves in Canada's oil sands deposits are second only to Saudi Arabia. The extraction and processing of oil sands is much more challenging than for light sweet crude oils because of the high viscosity of the bitumen contained within the oil sands and because the bitumen is mixed with sand and contains chemical impurities such as sulphur. Despite these challenges, the importance of oil sands is increasing in the energy market. To our best knowledge this is the first peer-reviewed study to characterize volatile organic compounds (VOCs) emitted from Alberta's oil sands mining sites. We present high-precision gas chromatography measurements of 76 speciated C2-C10 VOCs (alkanes, alkenes, alkynes, cycloalkanes, aromatics, monoterpenes, oxygenates, halocarbons, and sulphur compounds) in 17 boundary layer air samples collected over surface mining operations in northeast Alberta on 10 July 2008, using the NASA DC-8 airborne laboratory as a research platform. In addition to the VOCs, we present simultaneous measurements of CO2, CH4, CO, NO, NO2, NOy, O3 and SO2, which were measured in situ aboard the DC-8. Methane, CO, CO2, NO, NO2, NOy, SO2 and 53 VOCs (e.g., halocarbons, sulphur species, NMHCs) showed clear statistical enhancements (up to 1.1-397×) over the oil sands compared to local background values and, with the exception of CO, were higher over the oil sands than at any other time during the flight. Twenty halocarbons (e.g., CFCs, HFCs, halons, brominated species) either were not enhanced or were minimally enhanced (< 10%) over the oil sands. Ozone levels remained low because of titration by NO, and three VOCs (propyne, furan, MTBE) remained below their 3 pptv detection limit throughout the flight. Based on their mutual correlations, the compounds emitted by the oil sands industry fell into two groups: (1) evaporative emissions from the oil sands and its products and/or from the diluent used to

Improved Thermoelectric Performance Achieved by Regulating Heterogeneous Phase in Half-Heusler TiNiSn-Based Materials

NASA Astrophysics Data System (ADS)

Chen, Jun-Liang; Liu, Chengyan; Miao, Lei; Gao, Jie; Zheng, Yan-yan; Wang, Xiaoyang; Lu, Jiacai; Shu, Mingzheng

2018-06-01

With excellent high-temperature stability (up to 1000 K) and favorable electrical properties for thermoelectric application, TiNiSn-based half-Heusler (HH) alloys are expected to be promising thermoelectric materials for the recovery of waste heat in the temperature ranging from 700 K to 900 K. However, their thermal conductivity is always relatively high (5-10 W/mK), making it difficult to further enhance their thermoelectric figure-of-merit ( ZT). In the past decade, introducing nano-scale secondary phases into the HH alloy matrix has been proven to be feasible for optimizing the thermoelectric performance of TiNiSn. In this study, a series of TiNiSn-based alloys have been successfully synthesized by a simple solid-state reaction. The content and composition of the heterogeneous phase (TiNi2Sn and Sn) is accurately regulated and, as a result, the thermal conductivity successfully reduced from 4.9 W m-1 K-1 to 3.0 Wm-1 K-1 (750 K) due to multi-scale phonon scattering. Consequently, a ZT value of 0.49 is achieved at 750 K in our TiNiSn-based thermoelectric materials. Furthermore, the thermal stability of TiNiSn alloys is enhanced through reducing the Sn substance phase.

Improved Thermoelectric Performance Achieved by Regulating Heterogeneous Phase in Half-Heusler TiNiSn-Based Materials

NASA Astrophysics Data System (ADS)

Chen, Jun-Liang; Liu, Chengyan; Miao, Lei; Gao, Jie; Zheng, Yan-yan; Wang, Xiaoyang; Lu, Jiacai; Shu, Mingzheng

2017-12-01

With excellent high-temperature stability (up to 1000 K) and favorable electrical properties for thermoelectric application, TiNiSn-based half-Heusler (HH) alloys are expected to be promising thermoelectric materials for the recovery of waste heat in the temperature ranging from 700 K to 900 K. However, their thermal conductivity is always relatively high (5-10 W/mK), making it difficult to further enhance their thermoelectric figure-of-merit (ZT). In the past decade, introducing nano-scale secondary phases into the HH alloy matrix has been proven to be feasible for optimizing the thermoelectric performance of TiNiSn. In this study, a series of TiNiSn-based alloys have been successfully synthesized by a simple solid-state reaction. The content and composition of the heterogeneous phase (TiNi2Sn and Sn) is accurately regulated and, as a result, the thermal conductivity successfully reduced from 4.9 W m-1 K-1 to 3.0 Wm-1 K-1 (750 K) due to multi-scale phonon scattering. Consequently, a ZT value of 0.49 is achieved at 750 K in our TiNiSn-based thermoelectric materials. Furthermore, the thermal stability of TiNiSn alloys is enhanced through reducing the Sn substance phase.

Recent progress in half-Heusler thermoelectric materials

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

Huang, Lihong; Zhang, Qinyong; Yuan, Bo

2016-04-15

Highlights: • Summarize the recent progress and advances in HH thermoelectric materials. • Preparing nanocomposites could reduce thermal conductivity. • Introducing enhance phonon scattering could further reduce the thermal conductivity. • Forming ternary systems to reducing the cost effectively. • The new class of HHs presents another opportunity to further optimize the HH system. - Abstract: Half-Heusler (HH) thermoelectric (TE) materials have been attracting extensive research interest over the last two decades, owing to their thermal stability, mechanical strength, and moderate ZT. This material system are potential candidates for medium to high temperature applications, which is close to the temperaturemore » range of most industrial waste heat sources. In this mini-review article, we briefly summarize the recent progress and advances in HH thermoelectric materials. Some effectively available approaches, such as HH nanocomposites to reduce thermal conductivity, using larger atomic mass and size differences to enhance phonon scattering to further reduce the thermal conductivity, forming ternary systems following the cost effective approach. In addition, new thermoelectric HH members are also discussed in this article, which points out that many new HH compounds may be possible for TE applications.« less

Effects of strain on the half-metallicity and spin gapless feature of Ti2YSi (Y = Fe, Co) alloys

NASA Astrophysics Data System (ADS)

Fan, Xiaoguang; Li, Jincheng; Jin, Yingjiu

2018-05-01

Half-metals and spin gapless semiconductors (SGSs), which exhibit 100% spin polarization at the Fermi level, are considered important candidates for spintronics. Using first-principles calculations, we have investigated the effects of uniform strain and tetragonal distortion on the half-metallicity and spin gapless feature of inverse Heusler Ti2YSi (Y = Fe and Co) alloys. Results show that for uniform strains, the half-metallicity occurs in the ranges of lattice parameters from 5.938 Å to 6.535 Å for Ti2FeSi and from 5.924 Å to 6.840 Å for Ti2CoSi. Tetragonal distortions over the ranges of ‑2.0% to +2.5% and ‑2.6% to +4.1% could destroy the half-metallicity for Ti2FeSi and Ti2CoSi, respectively. On the other hand, Ti2CoSi is an SGS at lattice constants of 5.968-6.023 Å. An interesting finding is that Ti2CoSi reproduces the SGS character with increasing the lattice parameters to 6.784-6.840 Å. Small tetragonal distortions with ±0.2% will destroy the SGS character of Ti2CoSi.

Re-evaluating alkenone based CO2 estimates

NASA Astrophysics Data System (ADS)

Pagani, M.

2013-05-01

Multi-million year patterns of ocean temperatures and ice accumulation are relatively consistent with reconstructed CO2 records. Existing records allow for broad statements regarding climate sensitivity, but uncertainties in reconstructions can lead to considerable error. For example, alkenone-based CO2 reconstructions assume that diffusion of CO2aq is the dominant source of inorganic carbon for photosynthesis. However, the concentration of CO2aq is the lowest of all dissolved carbon species, constituting <1% of the total inorganic aqueous pool. This poses a problem for sustaining reasonable algal growth rates because the half saturation constant for the enzyme Rubisco, the primary carboxylase involved in algal photosythesis, is commonly higher than the average concentration of seawater CO2aq. That is, the concentration of CO2aq in the modern ocean is too low to maintain adequate reactions rates for Rubisco, and thus, algal growth. In order to maintain algal growth rates, most modern algae have strategies to increase intercellular CO2 concentrations. But, if such strategies were prevalent for alkenone-producing algae in the past, CO2 reconstructions could be compromised. This presentation will assess time periods when carbon-concentration strategies were potentially in play and consequences for existing CO2 records.

Probing the electronic and spintronic properties of buried interfaces by extremely low energy photoemission spectroscopy

PubMed Central

Fetzer, Roman; Stadtmüller, Benjamin; Ohdaira, Yusuke; Naganuma, Hiroshi; Oogane, Mikihiko; Ando, Yasuo; Taira, Tomoyuki; Uemura, Tetsuya; Yamamoto, Masafumi; Aeschlimann, Martin; Cinchetti, Mirko

2015-01-01

Ultraviolet photoemission spectroscopy (UPS) is a powerful tool to study the electronic spin and symmetry features at both surfaces and interfaces to ultrathin top layers. However, the very low mean free path of the photoelectrons usually prevents a direct access to the properties of buried interfaces. The latter are of particular interest since they crucially influence the performance of spintronic devices like magnetic tunnel junctions (MTJs). Here, we introduce spin-resolved extremely low energy photoemission spectroscopy (ELEPS) to provide a powerful way for overcoming this limitation. We apply ELEPS to the interface formed between the half-metallic Heusler compound Co2MnSi and the insulator MgO, prepared as in state-of-the-art Co2MnSi/MgO-based MTJs. The high accordance between the spintronic fingerprint of the free Co2MnSi surface and the Co2MnSi/MgO interface buried below up to 4 nm MgO provides clear evidence for the high interface sensitivity of ELEPS to buried interfaces. Although the absolute values of the interface spin polarization are well below 100%, the now accessible spin- and symmetry-resolved wave functions are in line with the predicted existence of non-collinear spin moments at the Co2MnSi/MgO interface, one of the mechanisms evoked to explain the controversially discussed performance loss of Heusler-based MTJs at room temperature. PMID:25702631

Photochemical Synthesis and Ligand Exchange Reactions of Ru(CO)[subscript 4] (Eta[superscript 2]-Alkene) Compounds

ERIC Educational Resources Information Center

Cooke, Jason; Berry, David E.; Fawkes, Kelli L.

2007-01-01

The photochemical synthesis and subsequent ligand exchange reactions of Ru(CO)[subscript 4] (eta[superscript2]-alkene) compounds has provided a novel experiment for upper-level inorganic chemistry laboratory courses. The experiment is designed to provide a system in which the changing electronic properties of the alkene ligands could be easily…

The effect of Li2CO3 substitution on synthesis of LiBOB compounds as salt of electrolyte battery lithium ion

NASA Astrophysics Data System (ADS)

Lestariningsih, Titik; Wigayati, Etty Marty; Sabrina, Qolby; Prihandoko, Bambang; Priyono, Slamet

2018-04-01

Development of the synthesis of LiB(C2O4)2 compounds continues to evolve along with the need for electrolyte salts to support the research of the manufacture of lithium ion batteries. A study had been conducted on the effect of Li2CO3 substitution on the synthesis of LiB(C2O4)2 or LiBOB compounds. LiBOB was a major candidate to replace LiPF6 as a highly toxic lithium battery electrolyte and harmful to human health. Synthesis of Lithium bis(oxalato) borate used powder metallurgy method. The raw materials used are H2C2O4.2H2O, Li2CO3 or LiOH and H2BO3 from Merck Germany products. The materials are mixed with 2: 1: 1 mol ratio until homogeneous. The synthesis of LiBOB refers to previous research, where the heating process was done gradually. The first stage heating is carried out at 120°C for 4 hours, then the next stage heating is carried out at 240°C for 7 hours. The sample variation in this study was to distinguish the lithium source from Li2CO3 and LiOH. Characterization was done by XRD to know the phase formed, FTIR to confirm that functional group of LiB(C2O4)2 compound, SEM to know the morphological structure, and TG/DTA to know the thermal properties. The results of the analysis shows that LiBOB synthesis using Lithium source from Li2CO3 has succeeded to form LiBOB compound with more LiBOB phase composition is 59.1% and 40.9% LiBOB hydrate phase, SEM morphology shows powder consist of elongated round particle porous and similar to LiBOB commercial and show higher thermal stability.

Novel Electronic States of Heavy Fermion Compound YbCo2Zn20

NASA Astrophysics Data System (ADS)

Honda, Fuminori; Taga, Yuki; Hirose, Yusuke; Yoshiuchi, Shingo; Tomooka, Yoshiharu; Ohya, Masahiro; Sakaguchi, Jyunya; Takeuchi, Tetsuya; Settai, Rikio; Shimura, Yasuyuki; Sakakibara, Toshiro; Sheikin, Ilya; Tanaka, Toshiki; Kubo, Yasunori; Ōnuki, Yoshichika

2014-04-01

We studied the heavy fermion compound YbCo2Zn20 with an electronic specific heat coefficient γ ≃ 8000 mJ/(K2·mol) by measuring the de Haas-van Alphen (dHvA) oscillation, Hall effect, magnetic susceptibility, and magnetization at ambient pressure, as well as the electrical resistivity in magnetic fields of up to 320 kOe and at pressures of up to 5 GPa. The detected Fermi surfaces are small in volume, reflecting the small Brillouin zone based on the large cubic lattice constant a = 14.005 Å. The cyclotron effective masses, which were determined from the dHvA experiment, are found to be markedly reduced in magnetic fields. In other words, the detected cyclotron masses of 2.2-8.9 m0 (m0: the rest mass of an electron) at Hav = 117 kOe are enhanced to 100-500 m0 at 0 kOe. By applying pressure, the heavy fermion state disappears at Pc ≃ 1.8 GPa and orders antiferromagnetically for P > Pc. The field-induced antiferroquadrupolar phase, which is observed only for Hallel < 111> in the magnetic field range from HQ = 60 kOe to H'Q = 210 kOe, is found to shift to lower magnetic fields and merge with theantiferromagnetic phase at 4.5 GPa.

Synthesis and crystal structures of nitratocobaltates Na2[Co(NO3)4], K2[Co(NO3)4], and Ag[Co(NO3)3] and potassium nitratonickelate K2[Ni(NO3)4

NASA Astrophysics Data System (ADS)

Morozov, I. V.; Fedorova, A. A.; Albov, D. V.; Kuznetsova, N. R.; Romanov, I. A.; Rybakov, V. B.; Troyanov, S. I.

2008-03-01

The cobalt(II) and nickel(II) nitrate complexes with an island structure (Na2[Co(NO3)4] ( I) and K2[Co(NO3)4] ( II)] and a chain structure [Ag[Co(NO3)3] ( III) and K2[Ni(NO3)4] ( IV)] are synthesized and investigated using X-ray diffraction. In the anionic complex [Co(NO3)4]2- of the crystal structure of compound I, the Co coordination polyhedron is a twisted tetragonal prism formed by the O atoms of four asymmetric bidentate nitrate groups. In the anion [Co(NO3)4]2- of the crystal structure of compound II, one of the four NO3 groups is monodentate and the other NO3 groups are bidentate (the coordination number of the cobalt atom is equal to seven, and the cobalt coordination polyhedron is a monocapped trigonal prism). The crystal structures of compounds III and IV contain infinite chains of the compositions [Co(NO3)2(NO3)2/2]- and [Ni(NO3)3(NO3)2/2]2-, respectively. In the crystal structure of compound III, seven oxygen atoms of one monodentate and three bidentate nitrate groups form a dodecahedron with an unoccupied vertex of the A type around the Co atom. In the crystal structure of compound IV, the octahedral polyhedron of the Ni atom is formed by five nitrate groups, one of which is terminal bidentate. The data on the structure of Co(II) coordination polyhedra in the known nitratocobaltates are generalized.

Stability of half-metallic behavior with lattice variation for Fe2-xCoxMnAl Heusler alloy

NASA Astrophysics Data System (ADS)

Jain, Vivek Kumar; Lakshmi, N.; Jain, Rakesh

2018-04-01

The electronic structure and magnetic properties with variation of lattice constant for Fe2-xCoxMnAl Heusler alloys have been studied. Total magnetic moments predicted by the Slater Pauling rule is maintained over a wide range of lattice variation for the series. Half metallic ferromagnetic nature with 100% spin polarization is observed for a lattice range from 5.40-5.70 Å, 5.35-5.55 Å, 5.30-5.60 Å and 5.25-5.55 Å respectively for x = 0.5, 1.0 1.5, 2.0. Due to the stability of half metallic character for a wide range of lattice parameters, these alloys are promising, robust materials suitable for spintronics device applications.

Oblique angle deposition-induced anisotropy in Co2FeAl films

NASA Astrophysics Data System (ADS)

Zhou, W.; Brock, J.; Khan, M.; Eid, K. F.

2018-06-01

A series of Co2FeAl Heusler alloy films, fabricated on Si/SiO2 substrates by magnetron sputtering-oblique angle deposition technique, have been investigated by magnetization and transport measurements. The morphology and magnetic anisotropy of the films strongly depended on the deposition angle. While the film deposited at zero degree (i.e. normal incidence) did not show any anisotropy, the films deposited at higher angles showed unusually strong in-plane anisotropy that increased with deposition angle. The enhanced anisotropy was well-reflected in the direction-dependent magnetization and the coercivity of the films that increased dramatically from 30 Oe to 490 Oe. In a similar vein, the electrical resistivity of the films also increased drastically, especially for deposition angles larger than 60°. These anisotropic effects and their relation to the morphology of the films are discussed.

3D-QSAR analysis of MCD inhibitors by CoMFA and CoMSIA.

PubMed

Pourbasheer, Eslam; Aalizadeh, Reza; Ebadi, Amin; Ganjali, Mohammad Reza

2015-01-01

Three-dimensional quantitative structure-activity relationship was developed for the series of compounds as malonyl-CoA decarboxylase antagonists (MCD) using the CoMFA and CoMSIA methods. The statistical parameters for CoMFA (q(2)=0.558, r(2)=0.841) and CoMSIA (q(2)= 0.615, r(2) = 0.870) models were derived based on 38 compounds as training set in the basis of the selected alignment. The external predictive abilities of the built models were evaluated by using the test set of nine compounds. From obtained results, the CoMSIA method was found to have highly predictive capability in comparison with CoMFA method. Based on the given results by CoMSIA and CoMFA contour maps, some features that can enhance the activity of compounds as MCD antagonists were introduced and used to design new compounds with better inhibition activity.

An ab initio study of the effects of vacancies on the static and dynamic magnetic properties of Co2MnSi

NASA Astrophysics Data System (ADS)

Pradines, B.; Arras, R.; Calmels, L.

2017-10-01

The full-Heusler alloy Co2MnSi is a promising highly spin-polarized magnetic metal for spintronic applications. However, significant differences have been reported between the computed properties of the ideal material and the properties of real samples measured in experiments. In this paper, we study the influence of atom vacancies on the electronic structure and on the magnetic properties of Co2MnSi, as these defects could explain the disagreement between the expected and measured behavior of this alloy. The effects of atom vacancies have been calculated from first principles, using the fully relativistic Korringa-Kohn-Rostoker (KKR) method in conjunction with the coherent potential approximation (CPA) and the linear response formalism.

Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect

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

Zhang, R. L.; Damewood, L.; Zeng, Y. J.

To search for half-metallic materials for spintronic applications, instead of using an expensive trial-and-error experimental scheme, it is more efficient to use first-principles calculations to design materials first, and then grow them. In particular, using a priori information of the structural stability and the effect of the spin–orbit interaction (SOI) enables experimentalists to focus on favorable properties that make growing half-metals easier. We suggest that using acoustic phonon spectra is the best way to address the stability of promising half-metallic materials. Additionally, by carrying out accurate first-principles calculations, we propose two criteria for neglecting the SOI so the half-metallicity persists.more » As a result, based on the mechanical stability and the negligible SOI, we identified two half-metals, β-LiCrAs and β-LiMnSi, as promising half-Heusler alloys worth growing.« less

Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect

DOE PAGES

Zhang, R. L.; Damewood, L.; Zeng, Y. J.; ...

2017-07-07

To search for half-metallic materials for spintronic applications, instead of using an expensive trial-and-error experimental scheme, it is more efficient to use first-principles calculations to design materials first, and then grow them. In particular, using a priori information of the structural stability and the effect of the spin–orbit interaction (SOI) enables experimentalists to focus on favorable properties that make growing half-metals easier. We suggest that using acoustic phonon spectra is the best way to address the stability of promising half-metallic materials. Additionally, by carrying out accurate first-principles calculations, we propose two criteria for neglecting the SOI so the half-metallicity persists.more » As a result, based on the mechanical stability and the negligible SOI, we identified two half-metals, β-LiCrAs and β-LiMnSi, as promising half-Heusler alloys worth growing.« less

Physical properties of the Ce 2 M Al 7 Ge 4 heavy-fermion compounds ( M = Co , Ir , Ni , Pd )

DOE PAGES

Ghimire, N. J.; Cary, S. K.; Eley, S.; ...

2016-05-23

Here, we report the synthesis, crystal structure, and characterization by means of single-crystal x-ray diffraction, neutron powder diffraction, and magnetic, thermal, and transport measurements of the new heavy-fermion compounds Ce 2MAl 7Ge 4 (M=Co,Ir,Ni,Pd). These compounds crystallize in a noncentrosymmetric tetragonal space group Pmore » $$\\bar{4}$$2 1m, consisting of layers of square nets of Ce atoms separated by Ge-Al and M-Al-Ge blocks. Ce 2CoAl 7Ge 4,Ce 2IrAl 7Ge 4, and Ce 2NiAl 7Ge 4 order magnetically below TM=1.8, 1.6, and 0.8 K, respectively. There is no evidence of magnetic ordering in Ce 2PdAl 7Ge 4 down to 0.4 K. Furthermore, the small amount of entropy released in the magnetic state of Ce 2MAl 7Ge 4 (M = Co, Ir, Ni) and the reduced specific heat jump at T M suggest a strong Kondo interaction in these materials. Ce 2PdAl 7Ge 4 shows non-Fermi liquid behavior, possibly due to the presence of a nearby quantum critical point.« less

Temperature-controlled two new Co(II) compounds with distinct topological networks: Syntheses, crystal structures and catalytic properties

NASA Astrophysics Data System (ADS)

Meng, Qing-Hua; Long, Xu; Liu, Jing-Li; Zhang, Shuan; Zhang, Guang-Hui

2018-04-01

Two new Co(II) coordination compounds, namely [Co2(bptc)(bpp)2]n (1) and [Co(bptc)0.5(bpp)]n (2) (H4bptc = biphenyl-3,3‧,5,5‧-tetracarboxylic acid, bpp = 1,3-di(4-pyridyl)propane), have been hydrothermally synthesized from the same reactants via tuning the reaction temperature. Single crystal X-ray diffraction analyses revealed that both 1 and 2 feature 2D sheet motifs. Topological analyses revealed that compounds 1 and 2 show distinct topological networks. Under the weak Van der Waals interactions, the 2D sheet motifs of compounds 1 and 2 are further packed into 2D→3D interdigitated supramolecular frameworks. Moreover, the two Co(II) compounds show high catalytic activities for degradation of methyl orange (MO) in a Fenten-like process.

Synthesize and microstructure characterization of Ni{sub 43}Mn{sub 41}Co{sub 5}Sn{sub 11} Heusler alloy

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

Elwindari, Nastiti; Manaf, Azwar, E-mail: azwar@ui.ac.id

2016-06-17

The ferromagnetic heusler alloys are promising materials in many technical applications due to their multifunctional properties such as shape memory effect, magnetocaloric effect, giant magnetoresistance, etc. In this work, synthesize and characterization of polycrystalline Ni{sub 43}Mn{sub 41}Co{sub 5}Sn{sub 11} (NMCS) alloy are reported. Alloy preparation was conducted by melting the constitute elements under an innert Argon (Ar) atmosphere in a vacuum mini arc-melting furnace. Homogenization of the microstructure of the as-cast ingot was obtained after annealing process at 750°C for 48 hours. It is shown that the dendrites structure has changed to equaixed grains morphology after homogenization. Microstructure characteristics ofmore » material by x-ray diffraction revealed that the alloy has a L{sub 21}-type cubic crystal structure as the main phase at room temperature. In order to induce the shape anisotropy, a forging treatment was applied to show the shape orientation of material. Various enhancements of magnetic properties in a longitudinal direction were observed at various degree of anisotropy. The microstructure changes of as-cast NMCS and effects of homogenization treatments as studied by scanning electron microscopy (SEM) and energy dispersive spectrometry (EDS) are discussed in details.« less

Ultrathin graphene oxide-based hollow fiber membranes with brush-like CO2-philic agent for highly efficient CO2 capture.

PubMed

Zhou, Fanglei; Tien, Huynh Ngoc; Xu, Weiwei L; Chen, Jung-Tsai; Liu, Qiuli; Hicks, Ethan; Fathizadeh, Mahdi; Li, Shiguang; Yu, Miao

2017-12-13

Among the current CO 2 capture technologies, membrane gas separation has many inherent advantages over other conventional techniques. However, fabricating gas separation membranes with both high CO 2 permeance and high CO 2 /N 2 selectivity, especially under wet conditions, is a challenge. In this study, sub-20-nm thick, layered graphene oxide (GO)-based hollow fiber membranes with grafted, brush-like CO 2 -philic agent alternating between GO layers are prepared by a facile coating process for highly efficient CO 2 /N 2 separation under wet conditions. Piperazine, as an effective CO 2 -philic agent, is introduced as a carrier-brush into the GO nanochannels with chemical bonding. The membrane exhibits excellent separation performance under simulated flue gas conditions with CO 2 permeance of 1,020 GPU and CO 2 /N 2 selectivity as high as 680, demonstrating its potential for CO 2 capture from flue gas. We expect this GO-based membrane structure combined with the facile coating process to facilitate the development of ultrathin GO-based membranes for CO 2 capture.

Coexistence of antiferromagnetic and ferromagnetic spin correlations in SrCo 2As 2 revealed by 59Co and 75As NMR

DOE PAGES

Wiecki, P.; Ogloblichev, V.; Pandey, Abhishek; ...

2015-06-15

In nonsuperconducting, metallic paramagnetic SrCo 2As 2, inelastic neutron scattering measurements have revealed strong stripe-type q=(π,0) antiferromagnetic (AFM) spin correlations. Using nuclear magnetic resonance (NMR) measurements on 59Co and 75As nuclei, we demonstrate that stronger ferromagnetic (FM) spin correlations coexist in SrCo 2As 2. Our NMR data are consistent with density functional theory (DFT) calculations which show enhancements at both q=(π,0) and the in-plane FM q=0 wave vectors in static magnetic susceptibility χ(q). We suggest that the strong FM fluctuations prevent superconductivity in SrCo 2As 2, despite the presence of stripe-type AFM fluctuations. Since DFT calculations have consistently revealed similarmore » enhancements of the χ(q) at both q=(π,0) and q=0 in the iron-based superconductors and parent compounds, our observation of FM correlations in SrCo 2As 2 calls for detailed studies of FM correlations in the iron-based superconductors.« less

Characterization of trace gases measured over Alberta oil sands mining operations: 76 speciated C2-C10 volatile organic compounds (VOCs), CO2, CH4, CO, NO, NO2, NOy, O3 and SO2

NASA Astrophysics Data System (ADS)

Simpson, I. J.; Blake, N. J.; Barletta, B.; Diskin, G. S.; Fuelberg, H. E.; Gorham, K.; Huey, L. G.; Meinardi, S.; Rowland, F. S.; Vay, S. A.; Weinheimer, A. J.; Yang, M.; Blake, D. R.

2010-12-01

Oil sands comprise 30% of the world's oil reserves and the crude oil reserves in Canada's oil sands deposits are second only to Saudi Arabia. The extraction and processing of oil sands is much more challenging than for light sweet crude oils because of the high viscosity of the bitumen contained within the oil sands and because the bitumen is mixed with sand and contains chemical impurities such as sulphur. Despite these challenges, the importance of oil sands is increasing in the energy market. To our best knowledge this is the first peer-reviewed study to characterize volatile organic compounds (VOCs) emitted from Alberta's oil sands mining sites. We present high-precision gas chromatography measurements of 76 speciated C2-C10 VOCs (alkanes, alkenes, alkynes, cycloalkanes, aromatics, monoterpenes, oxygenated hydrocarbons, halocarbons and sulphur compounds) in 17 boundary layer air samples collected over surface mining operations in northeast Alberta on 10 July 2008, using the NASA DC-8 airborne laboratory as a research platform. In addition to the VOCs, we present simultaneous measurements of CO2, CH4, CO, NO, NO2, NOy, O3 and SO2, which were measured in situ aboard the DC-8. Carbon dioxide, CH4, CO, NO, NO2, NOy, SO2 and 53 VOCs (e.g., non-methane hydrocarbons, halocarbons, sulphur species) showed clear statistical enhancements (1.1-397×) over the oil sands compared to local background values and, with the exception of CO, were greater over the oil sands than at any other time during the flight. Twenty halocarbons (e.g., CFCs, HFCs, halons, brominated species) either were not enhanced or were minimally enhanced (<10%) over the oil sands. Ozone levels remained low because of titration by NO, and three VOCs (propyne, furan, MTBE) remained below their 3 pptv detection limit throughout the flight. Based on their correlations with one another, the compounds emitted by the oil sands industry fell into two groups: (1) evaporative emissions from the oil sands and its

Temperature and pressure dependent structural and thermo-physical properties of quaternary CoVTiAl alloy

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Gupta, Dinesh C.

2017-09-01

Investigation of band structure and thermo-physical response of new quaternary CoVTiAl Heusler alloy within the frame work of density functional theory has been analyzed. 100% spin polarization with ferromagnetic stable ground state at the optimized lattice parameter of 6.01 Å is predicted for the compound. Slater-Pauling rule for the total magnetic moment of 3 μB and an indirect semiconducting behavior is also seen for the compound. In order to perfectly analyze the thermo-physical response, the lattice thermal conductivity and thermodynamic properties have been calculated. Thermal effects on some macroscopic properties of CoVTiAl are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the lattice constant, volume expansion coefficient, heat capacities, and Debye temperature with pressure and temperature in the ranges of 0 GPa to 15 GPa and 0 K to 800 K have been obtained.

Spin Polarization of Alternate Monatomic Epitaxial [Fe/Co]n Superlattice

NASA Astrophysics Data System (ADS)

Chu, In Chang; Doi, Masaaki; Sahashi, Masashi; Rajanikanth, Ammanabrolu; Takahashi, Yukiko; Hono, Kazuhiro

2012-09-01

The spin polarization (P) of alternate monatomic layered (AML) epitaxial [Fe/Co]n superlattices grown on MgO(001) substrates by electron beam (EB) evaporation has been measured by the point contact Andreev reflection (PCAR) method. The intrinsic transport P of 0.60 was obtained for the AML epitaxial [Fe/Co]n superlattice grown at 75 °C, which is comparable to that of half-metallic Heusler alloys measured by PCAR. The AML epitaxial [Fe/Co]n superlattices on MgO(001), which are expected to possess the B2 ordered structure, show the highest spin polarization of metallic Fe-Co alloy films.

Boreal forest fire emissions in fresh Canadian smoke plumes: C1-C10 volatile organic compounds (VOCs), CO2, CO, NO2, NO, HCN and CH3CN

NASA Astrophysics Data System (ADS)

Simpson, I. J.; Akagi, S. K.; Barletta, B.; Blake, N. J.; Choi, Y.; Diskin, G. S.; Fried, A.; Fuelberg, H. E.; Meinardi, S.; Rowland, F. S.; Vay, S. A.; Weinheimer, A. J.; Wennberg, P. O.; Wiebring, P.; Wisthaler, A.; Yang, M.; Yokelson, R. J.; Blake, D. R.

2011-03-01

Boreal regions comprise about 17% of the global land area, and they both affect and are influenced by climate change. To better understand boreal forest fire emissions and plume evolution, 947 whole air samples were collected aboard the NASA DC-8 research aircraft in summer 2008 as part of the ARCTAS-B field mission, and analyzed for 79 non-methane volatile organic compounds (NMVOCs) using gas chromatography. Together with simultaneous measurements of CO2, CO, CH4, CH2O, NO2, NO, HCN and CH3CN, these measurements represent the most comprehensive assessment of trace gas emissions from boreal forest fires to date. Based on 105 air samples collected in fresh Canadian smoke plumes, 57 of the 80 measured NMVOCs (including CH2O) were emitted from the fires, including 45 species that were quantified from boreal forest fires for the first time. After CO2, CO and CH4, the largest emission factors (EFs) for individual species were formaldehyde (2.1 ± 0.2 g kg-1), followed by methanol, NO2, HCN, ethene, α-pinene, β-pinene, ethane, benzene, propene, acetone and CH3CN. Globally, we estimate that boreal forest fires release 2.4 ± 0.6 Tg C yr-1 in the form of NMVOCs, with approximately 41% of the carbon released as C1-C2 NMVOCs and 21% as pinenes. These are the first reported field measurements of monoterpene emissions from boreal forest fires, and we speculate that the pinenes, which are relatively heavy molecules, were detected in the fire plumes as the result of distillation of stored terpenes as the vegetation is heated. Their inclusion in smoke chemistry models is expected to improve model predictions of secondary organic aerosol (SOA) formation. The fire-averaged EF of dichloromethane or CH2Cl2, (6.9 ± 8.6) ×10-4 g kg-1, was not significantly different from zero and supports recent findings that its global biomass burning source appears to have been overestimated. Similarly, we found no evidence for emissions of chloroform (CHCl3) or methyl chloroform (CH3CCl3) from

Boreal forest fire emissions in fresh Canadian smoke plumes: C1-C10 volatile organic compounds (VOCs), CO2, CO, NO2, NO, HCN and CH3CN

NASA Astrophysics Data System (ADS)

Simpson, I. J.; Akagi, S. K.; Barletta, B.; Blake, N. J.; Choi, Y.; Diskin, G. S.; Fried, A.; Fuelberg, H. E.; Meinardi, S.; Rowland, F. S.; Vay, S. A.; Weinheimer, A. J.; Wennberg, P. O.; Wiebring, P.; Wisthaler, A.; Yang, M.; Yokelson, R. J.; Blake, D. R.

2011-07-01

Boreal regions comprise about 17 % of the global land area, and they both affect and are influenced by climate change. To better understand boreal forest fire emissions and plume evolution, 947 whole air samples were collected aboard the NASA DC-8 research aircraft in summer 2008 as part of the ARCTAS-B field mission, and analyzed for 79 non-methane volatile organic compounds (NMVOCs) using gas chromatography. Together with simultaneous measurements of CO2, CO, CH4, CH2O, NO2, NO, HCN and CH3CN, these measurements represent the most comprehensive assessment of trace gas emissions from boreal forest fires to date. Based on 105 air samples collected in fresh Canadian smoke plumes, 57 of the 80 measured NMVOCs (including CH2O) were emitted from the fires, including 45 species that were quantified from boreal forest fires for the first time. After CO2, CO and CH4, the largest emission factors (EFs) for individual species were formaldehyde (2.1 ± 0.2 g kg-1), followed by methanol, NO2, HCN, ethene, α-pinene, β-pinene, ethane, benzene, propene, acetone and CH3CN. Globally, we estimate that boreal forest fires release 2.4 ± 0.6 Tg C yr-1 in the form of NMVOCs, with approximately 41 % of the carbon released as C1-C2 NMVOCs and 21 % as pinenes. These are the first reported field measurements of monoterpene emissions from boreal forest fires, and we speculate that the pinenes, which are relatively heavy molecules, were detected in the fire plumes as the result of distillation of stored terpenes as the vegetation is heated. Their inclusion in smoke chemistry models is expected to improve model predictions of secondary organic aerosol (SOA) formation. The fire-averaged EF of dichloromethane or CH2Cl2, (6.9 ± 8.6) × 10-4 g kg-1, was not significantly different from zero and supports recent findings that its global biomass burning source appears to have been overestimated. Similarly, we found no evidence for emissions of chloroform (CHCl3) or methyl chloroform (CH3CCl3

Synthetic CO.sub.2 acceptor

DOEpatents

Lancet, Michael S.; Curran, George P.

1981-08-18

A synthetic CO.sub.2 acceptor consisting essentially of at least one compound selected from the group consisting of calcium oxide and calcium carbonate supported in a refractory carrier matrix, the carrier having the general formula Ca.sub.5 (SiO.sub.4).sub.2 CO.sub.3. A method for producing the synthetic CO.sub.2 acceptor is also disclosed.

Reactivity of cyclopentadienyl molybdenum compounds towards formic acid: Structural characterization of CpMo(PMe 3)(CO) 2H, CpMo(PMe 3) 2(CO)H, [CpMo(μ-O)(μ-O 2CH)] 2, and [Cp*Mo(μ-O)(μ-O 2CH)] 2

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

Neary, Michelle C.; Parkin, Gerard

Here, the molecular structures of CpMo(PMe 3)(CO) 2H and CpMo(PMe 3) 2(CO)H have been determined by X-ray diffraction, thereby revealing four-legged piano-stool structures in which the hydride ligand is trans to CO. However, in view of the different nature of the four basal ligands, the geometries of CpMo(PMe 3)(CO) 2H and CpMo(PMe 3) 2(CO)H deviate from that of an idealized four-legged piano stool, such that the two ligands that are orthogonal to the trans H–Mo–CO moiety are displaced towards the hydride ligand. While CpRMo(PMe 3) 3–x(CO) xH (Cp R = Cp, Cp*; x = 1, 2, 3) are catalysts formore » the release of H 2 from formic acid, the carbonyl derivatives, CpRMo(CO)3H, are also observed to form dinuclear formate compounds, namely, [Cp RMo(μ-O)(μ-O 2CH)] 2. The nature of the Mo···Mo interactions in [CpMo(μ-O)(μ-O 2CH)] 2 and [Cp*Mo(μ-O)(μ-O 2CH)] 2 have been addressed computationally. In this regard, the two highest occupied molecular orbitals of [CpMo(μ-O)(μ-O 2CH)] 2 correspond to metal-based δ* (HOMO) and σ (HOMO–1) orbitals. The σ 2δ *2 configuration thus corresponds to a formal direct Mo–Mo bond order of zero. The preferential occupation of the δ* orbital rather than the δ orbital is a consequence of the interaction of the latter orbital with p orbitals of the bridging oxo ligands. In essence, lone-pair donation from oxygen increases the electron count so that the molybdenum centers can achieve an 18-electron configuration without the existence of a Mo–Mo bond, whereas a Mo=Mo double bond is required in the absence of lone-pair donation.« less

Reactivity of Cyclopentadienyl Molybdenum Compounds towards Formic Acid: Structural Characterization of CpMo(PMe3)(CO)2H, CpMo(PMe3)2(CO)H, [CpMo(μ-O)(μ-O2CH)]2, and [Cp*Mo(μ-O)(μ-O2CH)]2.

PubMed

Neary, Michelle C; Parkin, Gerard

2017-02-06

The molecular structures of CpMo(PMe 3 )(CO) 2 H and CpMo(PMe 3 ) 2 (CO)H have been determined by X-ray diffraction, thereby revealing four-legged piano-stool structures in which the hydride ligand is trans to CO. However, in view of the different nature of the four basal ligands, the geometries of CpMo(PMe 3 )(CO) 2 H and CpMo(PMe 3 ) 2 (CO)H deviate from that of an idealized four-legged piano stool, such that the two ligands that are orthogonal to the trans H-Mo-CO moiety are displaced towards the hydride ligand. While Cp R Mo(PMe 3 ) 3-x (CO) x H (Cp R = Cp, Cp*; x = 1, 2, 3) are catalysts for the release of H 2 from formic acid, the carbonyl derivatives, Cp R Mo(CO) 3 H, are also observed to form dinuclear formate compounds, namely, [Cp R Mo(μ-O)(μ-O 2 CH)] 2 . The nature of the Mo···Mo interactions in [CpMo(μ-O)(μ-O 2 CH)] 2 and [Cp*Mo(μ-O)(μ-O 2 CH)] 2 have been addressed computationally. In this regard, the two highest occupied molecular orbitals of [CpMo(μ-O)(μ-O 2 CH)] 2 correspond to metal-based δ* (HOMO) and σ (HOMO-1) orbitals. The σ 2 δ* 2 configuration thus corresponds to a formal direct Mo-Mo bond order of zero. The preferential occupation of the δ* orbital rather than the δ orbital is a consequence of the interaction of the latter orbital with p orbitals of the bridging oxo ligands. In essence, lone-pair donation from oxygen increases the electron count so that the molybdenum centers can achieve an 18-electron configuration without the existence of a Mo-Mo bond, whereas a Mo═Mo double bond is required in the absence of lone-pair donation.

Reactivity of cyclopentadienyl molybdenum compounds towards formic acid: Structural characterization of CpMo(PMe 3)(CO) 2H, CpMo(PMe 3) 2(CO)H, [CpMo(μ-O)(μ-O 2CH)] 2, and [Cp*Mo(μ-O)(μ-O 2CH)] 2

DOE PAGES

Neary, Michelle C.; Parkin, Gerard

2017-01-19

Here, the molecular structures of CpMo(PMe 3)(CO) 2H and CpMo(PMe 3) 2(CO)H have been determined by X-ray diffraction, thereby revealing four-legged piano-stool structures in which the hydride ligand is trans to CO. However, in view of the different nature of the four basal ligands, the geometries of CpMo(PMe 3)(CO) 2H and CpMo(PMe 3) 2(CO)H deviate from that of an idealized four-legged piano stool, such that the two ligands that are orthogonal to the trans H–Mo–CO moiety are displaced towards the hydride ligand. While CpRMo(PMe 3) 3–x(CO) xH (Cp R = Cp, Cp*; x = 1, 2, 3) are catalysts formore » the release of H 2 from formic acid, the carbonyl derivatives, CpRMo(CO)3H, are also observed to form dinuclear formate compounds, namely, [Cp RMo(μ-O)(μ-O 2CH)] 2. The nature of the Mo···Mo interactions in [CpMo(μ-O)(μ-O 2CH)] 2 and [Cp*Mo(μ-O)(μ-O 2CH)] 2 have been addressed computationally. In this regard, the two highest occupied molecular orbitals of [CpMo(μ-O)(μ-O 2CH)] 2 correspond to metal-based δ* (HOMO) and σ (HOMO–1) orbitals. The σ 2δ *2 configuration thus corresponds to a formal direct Mo–Mo bond order of zero. The preferential occupation of the δ* orbital rather than the δ orbital is a consequence of the interaction of the latter orbital with p orbitals of the bridging oxo ligands. In essence, lone-pair donation from oxygen increases the electron count so that the molybdenum centers can achieve an 18-electron configuration without the existence of a Mo–Mo bond, whereas a Mo=Mo double bond is required in the absence of lone-pair donation.« less

Large fractions of CO2-fixing microorganisms in pristine limestone aquifers appear to be involved in the oxidation of reduced sulfur and nitrogen compounds

USGS Publications Warehouse

Herrmann, Martina; Rusznyák, Anna; Akob, Denise M.; Schulze, Isabel; Opitz, Sebastian; Totsche, Kai Uwe; Küsel, Kirsten

2015-01-01

The traditional view of the dependency of subsurface environments on surface-derived allochthonous carbon inputs is challenged by increasing evidence for the role of lithoautotrophy in aquifer carbon flow. We linked information on autotrophy (Calvin-Benson-Bassham cycle) with that from total microbial community analysis in groundwater at two superimposed—upper and lower—limestone groundwater reservoirs (aquifers). Quantitative PCR revealed that up to 17% of the microbial population had the genetic potential to fix CO2 via the Calvin cycle, with abundances of cbbM and cbbL genes, encoding RubisCO (ribulose-1,5-bisphosphate carboxylase/oxygenase) forms I and II, ranging from 1.14 × 103 to 6 × 106 genes liter−1 over a 2-year period. The structure of the active microbial communities based on 16S rRNA transcripts differed between the two aquifers, with a larger fraction of heterotrophic, facultative anaerobic, soil-related groups in the oxygen-deficient upper aquifer. Most identified CO2-assimilating phylogenetic groups appeared to be involved in the oxidation of sulfur or nitrogen compounds and harbored both RubisCO forms I and II, allowing efficient CO2 fixation in environments with strong oxygen and CO2 fluctuations. The genera Sulfuricellaand Nitrosomonas were represented by read fractions of up to 78 and 33%, respectively, within the cbbM and cbbL transcript pool and accounted for 5.6 and 3.8% of 16S rRNA sequence reads, respectively, in the lower aquifer. Our results indicate that a large fraction of bacteria in pristine limestone aquifers has the genetic potential for autotrophic CO2 fixation, with energy most likely provided by the oxidation of reduced sulfur and nitrogen compounds.

Large Fractions of CO2-Fixing Microorganisms in Pristine Limestone Aquifers Appear To Be Involved in the Oxidation of Reduced Sulfur and Nitrogen Compounds

PubMed Central

Herrmann, Martina; Rusznyák, Anna; Akob, Denise M.; Schulze, Isabel; Opitz, Sebastian; Totsche, Kai Uwe

2015-01-01

The traditional view of the dependency of subsurface environments on surface-derived allochthonous carbon inputs is challenged by increasing evidence for the role of lithoautotrophy in aquifer carbon flow. We linked information on autotrophy (Calvin-Benson-Bassham cycle) with that from total microbial community analysis in groundwater at two superimposed—upper and lower—limestone groundwater reservoirs (aquifers). Quantitative PCR revealed that up to 17% of the microbial population had the genetic potential to fix CO2 via the Calvin cycle, with abundances of cbbM and cbbL genes, encoding RubisCO (ribulose-1,5-bisphosphate carboxylase/oxygenase) forms I and II, ranging from 1.14 × 103 to 6 × 106 genes liter−1 over a 2-year period. The structure of the active microbial communities based on 16S rRNA transcripts differed between the two aquifers, with a larger fraction of heterotrophic, facultative anaerobic, soil-related groups in the oxygen-deficient upper aquifer. Most identified CO2-assimilating phylogenetic groups appeared to be involved in the oxidation of sulfur or nitrogen compounds and harbored both RubisCO forms I and II, allowing efficient CO2 fixation in environments with strong oxygen and CO2 fluctuations. The genera Sulfuricella and Nitrosomonas were represented by read fractions of up to 78 and 33%, respectively, within the cbbM and cbbL transcript pool and accounted for 5.6 and 3.8% of 16S rRNA sequence reads, respectively, in the lower aquifer. Our results indicate that a large fraction of bacteria in pristine limestone aquifers has the genetic potential for autotrophic CO2 fixation, with energy most likely provided by the oxidation of reduced sulfur and nitrogen compounds. PMID:25616797

13CO2/12CO2 ratio analysis in exhaled air by lead-salt tunable diode lasers for noninvasive diagnostics in gastroenterology

NASA Astrophysics Data System (ADS)

Stepanov, Eugene V.; Zyrianov, Pavel V.; Miliaev, Valerii A.; Selivanov, Yurii G.; Chizhevskii, Eugene G.; Os'kina, Svetlana; Ivashkin, Vladimir T.; Nikitina, Elena I.

1999-07-01

An analyzer of 13CO2/12CO2 ratio in exhaled air based on lead-salt tunable diode lasers is presented. High accuracy of the carbon isotope ratio detection in exhaled carbon dioxide was achieved with help of very simple optical schematics. It was based on the use of MBE laser diodes operating in pulse mode and on recording the resonance CO2 absorption at 4.2 micrometers . Special fast acquisition electronics and software were applied for spectral data collection and processing. Developed laser system was tested in a clinical train aimed to assessment eradication efficiency in therapy of gastritis associated with Helicobacter pylori infection. Data on the 13C-urea breath test used for P.pylori detection and obtained with tunable diode lasers in the course of the trail was compared with the results of Mass-Spectroscopy analysis and histology observations. The analyzer can be used also for 13CO2/12CO2 ratio detection in exhalation to perform gastroenterology breath test based on using other compounds labeled with stable isotopes.

NMR studies of the helical antiferromagnetic compound EuCo2P2

NASA Astrophysics Data System (ADS)

Higa, N.; Ding, Q.-P.; Kubota, F.; Uehara, H.; Yogi, M.; Furukawa, Y.; Sangeetha, N. S.; Johnston, D. C.; Nakamura, A.; Hedo, M.; Nakama, T.; Ōnuki, Y.

2018-05-01

In EuCo2P2, 4f electron spins of Eu2+ ions order antiferromagnetically below a Néel temperature TN = 66.5 K . The magnetic structure below TN was reported to be helical with the helix axis along the c-axis from the neutron diffraction study. We report the results of 153Eu, 59Co and 31P nuclear magnetic resonance (NMR) measurements on EuCo2P2 using a single crystal and a powdered sample. In the antiferromagnetic (AFM) state, we succeeded in observing 153Eu, 59Co and 31P NMR spectra in zero magnetic field. The sharp 153Eu zero field NMR (ZF NMR) lines indicate homogeneous Eu ordered moment. The 59Co and 31P ZF NMR spectra showed an asymmetric spectral shape, indicating a distribution of the internal magnetic induction at each nuclear position. The AFM propagation vector k characterizing the helical AFM state can be determined from the internal magnetic induction at Co site. We have determined the model-independent value of the AFM propagation vector k distributed from (0, 0, 0.86)2π/c to (0, 0, 0.73)2π/c, where c is the lattice parameter.

Pt/SnO2-based CO-oxidation catalysts for long-life closed-cycle CO2 lasers

NASA Technical Reports Server (NTRS)

Schryer, David R.; Upchurch, Billy T.; Hess, Robert V.; Wood, George M.; Sidney, Barry D.; Miller, Irvin M.; Brown, Kenneth G.; Vannorman, John D.; Schryer, Jacqueline; Brown, David R.

1990-01-01

Noble-metal/tin-oxide based catalysts such as Pt/SnO2 have been shown to be good catalysts for the efficient oxidation of CO at or near room temperature. These catalysts require a reductive pretreatment and traces of hydrogen or water to exhibit their full activity. Addition of Palladium enhances the activity of these catalysts with about 15 to 20 percent Pt, 4 percent Pd, and the balance SnO2 being an optimum composition. Unfortunately, these catalysts presently exhibit significant decay due in part to CO2 retention, probably as a bicarbonate. Research on minimizing the decay in activity of these catalysts is currently in progress. A proposed mechanism of CO oxidation on Pt/SnO2-based catalysts has been developed and is discussed.

The Effects of Molecular Properties on Ready Biodegradation of Aromatic Compounds in the OECD 301B CO2 Evolution Test.

PubMed

He, Mei; Mei, Cheng-Fang; Sun, Guo-Ping; Li, Hai-Bei; Liu, Lei; Xu, Mei-Ying

2016-07-01

Ready biodegradation is the primary biodegradability of a compound, which is used for discriminating whether a compound could be rapidly and readily biodegraded in the natural ecosystems in a short period and has been applied extensively in the environmental risk assessment of many chemicals. In this study, the effects of 24 molecular properties (including 2 physicochemical parameters, 10 geometrical parameters, 6 topological parameters, and 6 electronic parameters) on the ready biodegradation of 24 kinds of synthetic aromatic compounds were investigated using the OECD 301B CO2 Evolution test. The relationship between molecular properties and ready biodegradation of these aromatic compounds varied with molecular properties. A significant inverse correlation was found for the topological parameter TD, five geometrical parameters (Rad, CAA, CMA, CSEV, and N c), and the physicochemical parameter K ow, and a positive correlation for two topological parameters TC and TVC, whereas no significant correlation was observed for any of the electronic parameters. Based on the correlations between molecular properties and ready biodegradation of these aromatic compounds, the importance of molecular properties was demonstrated as follows: geometrical properties > topological properties > physicochemical properties > electronic properties. Our study first demonstrated the effects of molecular properties on ready biodegradation by a number of experiment data under the same experimental conditions, which should be taken into account to better guide the ready biodegradation tests and understand the mechanisms of the ready biodegradation of aromatic compounds.

Studies of proton irradiated H2O + CO2 and H2O + CO ices and analysis of synthesized molecules

NASA Technical Reports Server (NTRS)

Moore, M. H.; Khanna, R.; Donn, B.

1991-01-01

Infrared spectra of H2O + CO2 and H2O + CO ices before and after proton irradiation showed that a major reaction in both mixtures was the interconversion of CO2 yields CO. Radiation synthesized organic compounds such as carbonic acid were identified in the H2O + CO2 ice. Different chemical pathways dominate in the H2O + CO ice in which formaldehyde, methanol, ethanol, and methane were identified. Sublimed material was also analyzed using a mass spectrometer. Implications of these results are discussed in reference to comets.

CO and CO2 dual-gas detection based on mid-infrared wideband absorption spectroscopy

NASA Astrophysics Data System (ADS)

Dong, Ming; Zhong, Guo-qiang; Miao, Shu-zhuo; Zheng, Chuan-tao; Wang, Yi-ding

2018-03-01

A dual-gas sensor system is developed for CO and CO2 detection using a single broadband light source, pyroelectric detectors and time-division multiplexing (TDM) technique. A stepper motor based rotating system and a single-reflection spherical optical mirror are designed and adopted for realizing and enhancing dual-gas detection. Detailed measurements under static detection mode (without rotation) and dynamic mode (with rotation) are performed to study the performance of the sensor system for the two gas samples. The detection period is 7.9 s in one round of detection by scanning the two detectors. Based on an Allan deviation analysis, the 1σ detection limits under static operation are 3.0 parts per million (ppm) in volume and 2.6 ppm for CO and CO2, respectively, and those under dynamic operation are 9.4 ppm and 10.8 ppm for CO and CO2, respectively. The reported sensor has potential applications in various fields requiring CO and CO2 detection such as in the coal mine.

Electronic and magnetic properties of magnetoelectric compound Ca2CoSi2O7: An ab initio study

NASA Astrophysics Data System (ADS)

Chakraborty, Jayita

2018-05-01

The detailed first principle density functional theory calculations are carried out to investigate the electronic and magnetic properties of magnetoelectric compound Ca2CoSi2O7. The magnetic properties of this system are analyzed by calculating various hopping integrals as well as exchange interactions and deriving the relevant spin Hamiltonian. The dominant exchange path is visualized with Wannier functions plotting. Only intra planer nearest neighbor exchange interaction is strong in this system. The magnetocrystalline anisotropy is calculated for this system, and the results of the calculation reveal that the spin quantization axis lies in the ab plane.

The system Na2CO3-CaCO3 at 3 GPa

NASA Astrophysics Data System (ADS)

Podborodnikov, Ivan V.; Shatskiy, Anton; Arefiev, Anton V.; Rashchenko, Sergey V.; Chanyshev, Artem D.; Litasov, Konstantin D.

2018-04-01

It was suggested that alkali-alkaline earth carbonates may have a substantial role in petrological processes relevant to metasomatism and melting of the Earth's mantle. Because natrite, Na2CO3, Na-Ca carbonate (shortite and/or nyerereite), and calcite, CaCO3, have been recently reported from xenoliths of shallow mantle (110-115 km) origin, we performed experiments on phase relations in the system Na2CO3-CaCO3 at 3 GPa and 800-1300 °C. We found that the system has one intermediate compound, Na2Ca3(CO3)4, at 800 °C, and two intermediate compounds, Na2Ca(CO3)2 and Na2Ca3(CO3)4, at 850 °C. CaCO3 crystals recovered from experiments at 950 and 1000 °C are aragonite and calcite, respectively. Maximum solid solution of CaCO3 in Na2CO3 is 20 mol% at 850 °C. The Na-carbonate-Na2Ca(CO3)2 eutectic locates near 860 °C and 56 mol% Na2CO3. Na2Ca(CO3)2 melts incongruently near 880 °C to produce Na2Ca3(CO3)4 and a liquid containing about 51 mol% Na2CO3. Na2Ca3(CO3)4 disappears above 1000 °C via incongruent melting to calcite and a liquid containing about 43 mol% Na2CO3. At 1050 °C, the liquid, coexisting with Na-carbonate, contains 87 mol% Na2CO3. Na-carbonate remains solid up to 1150 °C and melts at 1200 °C. The Na2CO3 content in the liquid coexisting with calcite decreases to 15 mol% as temperature increases to 1300 °C. Considering the present and previous data, a range of the intermediate compounds on the liquidus of the Na2CO3-CaCO3 join changes as pressure increases in the following sequence: Na2Ca(CO3)2 (0.1 GPa) → Na2Ca(CO3)2, Na2Ca3(CO3)4 (3 GPa) → Na4Ca(CO3)3, Na2Ca3(CO3)4 (6 GPa). Thus, the Na2Ca(CO3)2 nyerereite stability field extends to the shallow mantle pressures. Consequently, findings of nyerereite among daughter phases in the melt inclusions in olivine from the sheared garnet peridotites are consistent with their mantle origin.