Ab-initio study of electronic structure and thermodynamic properties of aurates BaAu2O4 and SrAu2O4

Abstract Using ab-initio the Full-Potential Local Orbital minimum basis (FPLO) and Vienna Simulation Package (VASP) methods in the framework of the local density functional theory within the generalized gradient approximation (GGA) the band structure and thermodynamic properties of aurates BaAu 2 O 4 , SrAu 2 O 4 and BaSrAu 2 O 4 have been studied. Ab-inito calculations have shown that these systems are semiconductors with the gap between 1.42 and 1.65 eV. The values of gaps decrease with the increase of the volume. The thermodynamic parameters (bulk modulus and Debye temperature) are calculated in the quasi-harmonic Debye–Gruneisen model. Both ab-initio methods give the similar results.