Ab initio study of structural, electronic, thermo-elastic and optical properties of Pt3Zr intermetallic compound

doi:10.1088/1674-1056/ab7223

摘要/Abstract

摘要： Structural, elastic, electronic and optical properties of the Pt₃Zr intermetallic compound are investigated using first principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) and the local density approximation (LDA). The Pt₃Zr compound is predicted to be of cubic L1₂ and hexagonal D0₂₄ structures. The calculated equilibrium ground-state properties (lattice parameters a and c, bulk modulus B and its pressure derivative B', formation enthalpy ΔH) of the Pt₃Zr compound, for both cubic and hexagonal phases, show good agreement with the experimental results and other theoretical data. Elastic constants (C₁₁, C₁₂, C₁₃, C₃₃, C₄₄, and C₅₅) are calculated. The predicted elastic properties such as Young's modulus E and shear modulus G_H, Poisson ratio ν, anisotropic ratio A, Kleinman parameter ξ, Cauchy pressure (C₁₂-C₄₄), ratios B/C₄₄ and B/G, and Vickers hardness H_v indicate the stiffness, hardness and ductility of the compound. Thermal characteristic parameters such as Debye temperature θ_D and melting temperature T_m are computed. Electronic properties such as density of states (DOS) and electronic specific heat γ are also reported. The calculated results reveal that the Fermi level is on the psedogap for the D024 structure and on the antibonding side for the L12 structure. The optical property functions (real part ε₁(ω) and imaginary part ε₂(ω) of dielectric function), optical conductivity σ (ω), refraction index n(ω), reflectivity R(ω), absorption α (ω) and extinction coefficients k(ω) and loss function L(ω)) are also investigated for the first time for Pt₃Zr in a large gamme of energy from 0 to 70 eV.

关键词: density functional theory, intermetallic, density of states, L1₂, D0₂₄, optical properties

Abstract: Structural, elastic, electronic and optical properties of the Pt₃Zr intermetallic compound are investigated using first principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) and the local density approximation (LDA). The Pt₃Zr compound is predicted to be of cubic L1₂ and hexagonal D0₂₄ structures. The calculated equilibrium ground-state properties (lattice parameters a and c, bulk modulus B and its pressure derivative B', formation enthalpy ΔH) of the Pt₃Zr compound, for both cubic and hexagonal phases, show good agreement with the experimental results and other theoretical data. Elastic constants (C₁₁, C₁₂, C₁₃, C₃₃, C₄₄, and C₅₅) are calculated. The predicted elastic properties such as Young's modulus E and shear modulus G_H, Poisson ratio ν, anisotropic ratio A, Kleinman parameter ξ, Cauchy pressure (C₁₂-C₄₄), ratios B/C₄₄ and B/G, and Vickers hardness H_v indicate the stiffness, hardness and ductility of the compound. Thermal characteristic parameters such as Debye temperature θ_D and melting temperature T_m are computed. Electronic properties such as density of states (DOS) and electronic specific heat γ are also reported. The calculated results reveal that the Fermi level is on the psedogap for the D024 structure and on the antibonding side for the L12 structure. The optical property functions (real part ε₁(ω) and imaginary part ε₂(ω) of dielectric function), optical conductivity σ (ω), refraction index n(ω), reflectivity R(ω), absorption α (ω) and extinction coefficients k(ω) and loss function L(ω)) are also investigated for the first time for Pt₃Zr in a large gamme of energy from 0 to 70 eV.

Key words: density functional theory, intermetallic, density of states, L1₂, D0₂₄, optical properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.Lp (Intermetallic compounds) 71.20.-b (Electron density of states and band structure of crystalline solids)

Wahiba Metiri, Khaled Cheikh. Ab initio study of structural, electronic, thermo-elastic and optical properties of Pt₃Zr intermetallic compound[J]. 中国物理B, 2020, 29(4): 47101-047101.

Wahiba Metiri, Khaled Cheikh. Ab initio study of structural, electronic, thermo-elastic and optical properties of Pt₃Zr intermetallic compound[J]. Chin. Phys. B, 2020, 29(4): 47101-047101.

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Ab initio study of structural, electronic, thermo-elastic and optical properties of Pt₃Zr intermetallic compound

Ab initio study of structural, electronic, thermo-elastic and optical properties of Pt₃Zr intermetallic compound

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