Related references
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Article
Physics, Condensed Matter
H. Mekki et al.
Summary: This work for the first time uses density functional theory (DFT) to report the structural, electronic, thermoelectric, and optical characteristics of the double half Heusler (DHH) ScNbNi2Sn2 compound. The computed band structures indicate typical semiconductor behavior with an indirect bandgap of 0.47 eV. The compound shows promising properties for high-temperature thermoelectric devices, with low lattice thermal conductivity and a high merit factor of 0.64 at 900 K.
SOLID STATE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Mohamed Arsan Hassan et al.
Summary: In this study, the structural and thermoelectric properties of two novel Heusler compounds, Hf2FeNiSb2 and Ti2FeNiSb2, were investigated. Polycrystalline samples were synthesized using arc melting and melt spinning techniques, and then consolidated by spark plasma sintering. The compounds were found to have a face centered cubic crystal structure, and SEM analysis confirmed the homogeneity and high density of the synthesized samples. The electrical conductivity, Seebeck coefficient, and thermal conductivity were measured, and the thermoelectric figure of merit was calculated for both compounds.
MATERIALS RESEARCH BULLETIN
(2023)
Article
Physics, Applied
E. Shreder et al.
Summary: The electronic structure and optical properties of Co2NiGa, Co2NiAl, Co2FeGa, and Co2FeAl Heusler alloys were investigated and compared. Different spin polarizations and metallic properties were found in these alloys, and the spectral parameters exhibited characteristics typical of metallic conductivity.
MODERN PHYSICS LETTERS B
(2022)
Article
Engineering, Electrical & Electronic
A. Saim et al.
Summary: This paper investigates the structural, elastic, electronic, and optical properties of half-Heusler CaMgZ (Z = C, Si, Ge, Sn, Pb) compounds. The calculations reveal that these compounds have desirable structural and elastic properties, and they exhibit semiconductor behavior with significant optical absorption.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Engineering, Electrical & Electronic
Khadidja Berarma et al.
Summary: A computational study using ab initio calculations was conducted to investigate the structural, electronic, and optical properties of double half-Heusler alloys Ta2FeNiSn2 and Nb2FeNiSn2. The results showed that both alloys exhibit high stability and thermoelectric efficiency.
SEMICONDUCTOR SCIENCE AND TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Haonan Ding et al.
Summary: The study investigates the electronic structure and magnetism of a new type of half-Heusler alloy, Mn2FeCoSi2, revealing its ferrimagnetic nature and stable half metallicity. Different disorder structures show varying levels of spin polarization, with Mn2FeCoSi2 demonstrating robust half metallicity against atomic disorder.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Physics, Multidisciplinary
Abed Bouadi et al.
Summary: The thermoelectric, mechanical, electronic and structural properties of full-Heusler alloys Li2BeX (X = Si, Ge and Sn) were investigated using the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method within the WIEN2k package. The results showed that these compounds are semiconductor in nature with an indirect band gap, and exhibit good mechanical and dynamical stability. They also possess high figure of merit and Seebeck coefficient, making them promising candidates for thermoelectric applications.
Article
Materials Science, Multidisciplinary
Feriel Ouarda Gaid et al.
Summary: This study investigated various properties of Ru2MnNb alloy through first-principles calculations based on density functional theory, revealing its stability in a ferromagnetic state with metallic conductivity, good elasticity, and thermodynamic characteristics.
EMERGENT MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Lamia Drici et al.
Summary: Our study compared the structural, elastic, electronic, and optical properties of the two new half-Heusler compounds CaCuP and CaAgP using first-principles calculations based on density functional theory. The compounds were found to be more stable in cubic structure type I and exhibited semiconductor behavior with direct bandgaps of 1.785 eV and 1.621 eV. Optical properties analysis showed that both compounds had maximum reflectivity and absorption in the ultraviolet range.
EMERGENT MATERIALS
(2022)
Article
Chemistry, Physical
Yang Liu et al.
Summary: The TiFe0.5Ni0.5Sb compound with special quasi-random structure (SQS) was modeled using the 18-electron rule, showing a nonmagnetic indirect band gap semiconductor with a band gap of 0.45 eV. Its lattice thermal conductivity decreases with increasing temperature, while the dimensionless figure of merit ZT at 1390 K is evaluated to be 0.35, higher than its parent compound. The theoretical prediction for TiFe0.5Ni0.5Sb can simulate experimental results and potentially improve the TE performance of disordered alloys using the 18-electron rule.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Multidisciplinary
E. Shreder et al.
Summary: Theoretical calculations and measurements of optical properties were conducted on the Heusler alloy Mn1.5Fe1.5Al. An unusual optical conductivity behavior in the infrared spectral region was observed, indicating a complex band structure and a high density of states near the Fermi level. The features on the optical conductivity curve are attributed to specific interband electron transitions.
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
(2021)
Review
Chemistry, Physical
Sicong Jiang et al.
Summary: Heusler compounds, a large family of intermetallic compounds, provide a broad playground for novel materials design. High-throughput computational design has emerged as an efficient approach to search for target materials with desired properties, and potential future research directions in the field are discussed.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
A. N. Filanovich et al.
Summary: By analyzing ab initio phonon spectra data of 1210 compounds, the study examined the accuracy of four model approximations in describing lattice heat capacity, determining the optimal approximation model and its parameters. Models using gradient boosting and random forests were constructed to quickly predict the optimal model and parameters for compounds.
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
(2021)
Article
Multidisciplinary Sciences
Casper W. Andersen et al.
Summary: The OPTIMADE consortium has developed a universal API to make materials databases accessible and interoperable. The first stable release v1.0 is supported by leading databases and software packages, and advantages of the API are illustrated through examples on public materials databases.
Article
Chemistry, Physical
Zhou Cui et al.
Summary: A new subfamily of Heusler alloys, Mn(2)CoCrZ(2) (Z = P, As), were investigated for their magnetic properties and used to construct magnetic tunnel junctions. Both Mn2CoCrP2 and Mn2CoCrAs2 are half-metallic ferrimagnets, maintaining their half-metallicity under different lattice constant ratios. The tunnel magnetoresistance ratios of the two types of MTJs are high, making them promising candidates for high performance spintronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Applied
Amal Mentefa et al.
Summary: The study focused on the structural, electronic, elastic, magnetic, and thermodynamic properties of two new Heusler alloys Rh(2)MnZ (Z = Zr, Hf). Both alloys were found to be more stable in the ferromagnetic phase of the Cu2MnAl-type structure, exhibiting metallic properties, elastic stability, and slight deformation. Magnetic properties confirmed a ferromagnetic state with total magnetic moment and thermodynamic parameters were evaluated over a range of temperatures and pressures.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
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Article
Engineering, Electrical & Electronic
N. Chami et al.
JOURNAL OF ELECTRONIC MATERIALS
(2020)
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Chemistry, Physical
Xinming Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY C
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Materials Science, Multidisciplinary
Qingmei Wang et al.
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Zihang Liu et al.
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