Related Experiment Video
Updated: Feb 13, 2026

Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance
Published on: February 27, 2017
Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory
Ikuya Yamada1, Akihiko Takamatsu2, Hidekazu Ikeno2
1Department of Materials Science, Graduate School of Engineering, Osaka Prefecture University, Sakai, Japan.
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.
Related Concept Videos
Valence Bond Theory
Valence Bond Theory
Valence Bond Theory and Hybridized Orbitals
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
Covalent Bonding and Lewis Structures
Molecular Orbital Theory II
VSEPR Theory and the Basic Shapes

