Investigation of structural, electronic, elastic, magnetic and thermodynamic properties of antiperovskites XCRh3 (X = Cd, Ta, W, Re, Os, Ir, Pt, Au, Hg, Ce, Pr, Nd, Pm, Sm, Eu, Tb)

Antiperovskites have gained huge interest due to their distinctive physical, chemical, and thermodynamic properties. They are electronically inverted perovskites that turned out to be a growing class of versatile materials, providing a dynamic and effective research field to materials scientists. Th...

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Published inPhysica. B, Condensed matter Vol. 649; p. 414442
Main Authors Mehmood, Memoona, Rasul, Muhammad Nasir, Hussain, Altaf, Rafiq, Muhammad Amir, Iqbal, Faisal, Manzoor, Alina, Khan, Muhammad Azhar
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.01.2023
Subjects
Ab-initio
Antiperovskites
Elastic
Electronic
Thermodynamic
Wein2k
Ab-initio
Wein2k
Electronic
Elastic
Antiperovskites
Thermodynamic
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Summary:Antiperovskites have gained huge interest due to their distinctive physical, chemical, and thermodynamic properties. They are electronically inverted perovskites that turned out to be a growing class of versatile materials, providing a dynamic and effective research field to materials scientists. The present work is designated to study significant physical properties of novel antiperovskites XCRh3 (X = Cd, Ta, W, Re, Os, Ir, Pt, Au, Hg, Ce, Pr, Nd, Pm, Sm, Eu, Tb) using density functional theory based first-principles approach. This study includes the investigation of the structural, electronic, elastic, magnetic, and thermodynamic properties of the presented antiperovskites. Both the paramagnetic and ferromagnetic phases have been considered for computing the formation energy of compounds to elaborate the structural and mechanical stability. The spin-polarized electronic properties of ferromagnetic stable compounds demonstrated metallic features at the Fermi level in both spin versions. The mechanical parameters related to macroscopic properties, i.e., Young's modulus, Bulk modulus, shear modulus, tetragonal shear modulus, Poisson's ratio, Pugh's ratio, Cauchy's pressure, Zener anisotropic factor, lubrication factor, and compressibility factor have also been computed. The quasi-harmonic Debye model has been employed to analyze various important thermodynamic properties under a broad range of pressure (0–50 GPa) and temperature (0–1400 K).
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2022.414442