Structural, electronic, optical and thermodynamic properties of AlAuO₂ and AlAu₀₉₄Fe₀₀₆O₂ compounds scrutinized by density functional theory (DFT).

ABSTRACT: In this study, density functional theory (DFT) simulations have been used to study the structural, electrical and optical properties of AlAuO₂ and AlAu₀₉₄Fe₀₀₆O₂. Initially, the estimated bandgap of AlAuO₂ 0.45, 0.486, 0.419 and 2.49 eV in Perdew-Burke-Ernzerhof (PBE), Revised Perdew-Burke-Ernzerhof (RPBE), PBE for solids (PBE sol) and Becke three-parameter Lee-Yang-Parr (B3LYP) method respectively while AlAu₀₉₄Fe₀₀₆O₂ has a zero-band gap after 6 % Fe doping. Then, density of state (DOS) and partial density of state (PDOS) were studied to determine the characteristics of the various orbitals of AlAuO₂. The bonding characteristics and thermal stability of this crystal are determined by the Mul

SUBMITTER: Rana MZ 

PROVIDER: S-EPMC10637981 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature