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

Autor:	Ikuya Yamada, Akihiko Takamatsu, Hidekazu Ikeno
Jazyk:	angličtina
Rok vydání:	2018
Předmět:	Bond valence sum global instability index DFT calculation Materials of engineering and construction. Mechanics of materials TA401-492 Biotechnology TP248.13-248.65
Zdroj:	Science and Technology of Advanced Materials, Vol 19, Iss 1, Pp 101-107 (2018)
Druh dokumentu:	article
ISSN:	1468-6996 1878-5514 14686996
DOI:	10.1080/14686996.2018.1430449
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/43e152a3a06e451fa88dafcf190a107b Zobrazit plný text záznamu View record in DOAJ