Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom

Autor:	Xiaofeng Guo, Hua Zhao, Qiren Zhang, Feiwu Zhang, Tingyu Liu
Rok vydání:	2010
Předmět:	Chemistry Ab initio General Chemistry Crystal structure Condensed Matter Physics Ion Condensed Matter::Materials Science Crystallography Oxygen atom Absorption band Interstitial defect Lattice oxygen General Materials Science Density functional theory
Zdroj:	Journal of Physics and Chemistry of Solids. 71:1639-1643
ISSN:	0022-3697
Popis:	The electronic structures of the perfect BaMoO 4 and BaMoO 4 crystals containing an interstitial oxygen atom situated at an appropriate position with the total energy being the lowest are studied within the framework of the density functional theory with the lattice structure optimized. The calculated results reveal that the interstitial oxygen atom situated at two different interstitial sites would combine with formal lattice oxygen ions forming molecular ions in two different ways, and the interstitial oxygen atom would cause visible range absorption band peaked at about 320 nm.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ababace46fcdbfffdfc13299889e52cb https://doi.org/10.1016/j.jpcs.2010.08.013 Zobrazit plný text záznamu Full Text from ScienceDirect