Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations. Issue 1 (31st December 2018)

• Record Type: Journal Article
• Authors: Yamada, Ikuya; Takamatsu, Akihiko; Ikeno, Hidekazu
• Is Part Of: Science and technology of advanced materials. Volume 19:Issue 1(2018)
• Page Start: 101
• Page End: 107
• Publication Date: 2018-12-31
• Subjects: Bond valence sum -- global instability index -- DFT calculation; 60 New topics/Others -- 107 Glass and ceramic materials -- 401 1st principle calculations; Materials -- Technological innovations -- Periodicals; 620.112
• DOI: 10.1080/14686996.2018.1430449
• Languages: English
• ISSNs: 1468-6996

Abstract

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 AB O3 -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. Abstract :