ABSTRACT
We report the electronic structure and thermodynamic properties of platinum–lead oxides PbPt2O4 and Pb2PtO4. The band structure is calculated by the full-potential, full-relativistic local orbital minimum basis (FPLO) method in the local density approximation, including the generalized gradient approximation (GGA) and GGA+U, respectively. The values of gaps in Pb2PtO4 were estimated as 0.47, 1.02, and 0.52 eV in GGA, GGA+U, and the full-relativistic GGA, respectively. Pb2PtO4 is a semiconductor, and PbPt2O4 is a metallic conductor with the small values of the density of states at the Fermi level. The effect of chemical disorder in Pb2−xPt1+xO4 alloys is studied by the relaxation of the volume, shape, and the positions of atoms in the unit cell, using the Vienna Ab initio Simulation Package (VASP) method. The thermodynamic properties are computed in the quasi-harmonic Debye–Grüneisen model. The dependence of the thermodynamic parameters on the pressure and temperature is also presented.
Disclosure statement
No potential conflict of interest was reported by the authors.