Effect of chemical and hydrostatic pressure on electronic structure of BiPd^sub 2^O^sub 4^: A first-principles study

We examine the structural and electronic properties of BiPd2O4 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 BiPd2O4. The Hubbard U correction is necessary to obtain re...

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Bibliographic Details
Published in:Journal of alloys and compounds 2017-12, Vol.726, p.737
Main Authors: Kaczkowski, J, Jezierski, A
Format: Article
Language:English
Subjects:
Crystal structure
Crystallography
Density
Density functional theory
Elastic properties
Electronic properties
Electronic structure
First principles
Fluid dynamics
Hydrostatic pressure
Inorganic chemistry
Magnetic moments
Mathematical analysis
Palladium
Phase transitions
Pressure effects
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Summary:We examine the structural and electronic properties of BiPd2O4 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 BiPd2O4. 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 BiPd2O4. We found that BiPd2O4 undergoes a pressure-induced phase transition from triclinic (space group P-1) to tetragonal (I41/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 BiPt2O4. Our first-principles calculations suggest that this compound is stable.
ISSN:0925-8388
1873-4669