Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations

Abstract

Estimation of structure stability is an essential issue in materials design and synthesis. Global instability index (GII) based on bond-valence method is applied as a simple indication, while density functional theory calculation is adopted for accurate evaluation of formation energy. We compare the GII and total energy of typical ABO3-type perovskite oxides and rationalize their relationship, proposing that the criteria for empirically unstable structures (GII > 0.2 valence unit) correspond to the difference in total energy of 50–200 meV per formula unit.

Keywords

• Bond valence sum
• global instability index
• DFT calculation