LAUSR

Abstract We examine the structural and electronic properties of BiPd 2 O 4 with the use of density functional theory. We show that the generalized gradient approximation is incapable to describe correctly crystallographic and electronic ground state of BiPd 2 O 4 . The Hubbard U correction is necessary to obtain results that agree with experimental data. We investigated the effect of hydrostatic pressure and Pt-doping on BiPd 2 O 4 . We found that BiPd 2 O 4 undergoes a pressure-induced phase transition from triclinic (space group P-1) to tetragonal ( I 4 1 / a ) at 3 GPa. Pt-substitution in planar coordination lead to the Jahn-Teller distortion in octahedral coordination and, as a results, the small magnetic moment appears at the palladium atom. We calculated the elastic and vibrational properties of the hypothetical BiPt 2 O 4 . Our first-principles calculations suggest that this compound is stable.