First-principles Calculation of Elastic and Electronic Structure Properties of Hexagonal Antiperovskite-type Carbides XCCr3 (X=Al, Ga or Zn) Materials

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Date
2024-11Author
NJUGUNA, David MAINA
NYAWERE, Phillip OTIENO
WABULULU, Elicah
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Hexagonal chromium based Antiperovskite materials have been attracting a lot of research
interest lately as a result of their superconducting properties. In this study the elastic and
electronic structure properties of XCCr3 (X= Al, Ga or Zn) were investigated using first
principles density functional theory within the generalized gradient approximations using
Quantum Espresso code. Shear Modulus (G), Young’s Modulus (E), Bulk modulus (B), Poisson
ratios (υ) and Zener anisotropy factor (A) values are calculated and evaluated in calculations of
elastic properties. Mechanical stability and stiffness of these materials are determined and XCCr3
(X= Al, Ga or Zn) compounds are found to be mechanically stable at zero pressure. The Fermi
level locates at the vicinity of density of states (DOS) peak, which leads large DOS at the Fermi
level N(EF) with values of 4.89, 5.72 and 4.32 states/eV for AlCCr3, GaCCr3 and ZnCCr3
respectively. The band structures are similar to that of superconducting Antiperovskite MgCNi3.
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