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

Zhao, Hua and Zhang, Feiwu and Guo, Xiaofeng and Zhang, Qiren and Liu, Tingyu. 2010. Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom. Journal of Physics and Chemistry of Solids. 71 (12): pp. 1639-1643.

Source Title

Journal of Physics and Chemistry of Solids

DOI

10.1016/j.jpcs.2010.08.013

ISSN

00223697

Faculty

Nanochemistry Research Institute (NRI)

Faculty of Science and Engineering

School

Nanochemistry Research Institute (Research Institute)

Remarks

URI

http://hdl.handle.net/20.500.11937/47659

Collection

Curtin Research Publications

Abstract

The electronic structures of the perfect BaMoO4 and BaMoO4 crystals containing an interstitial oxygenatom 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 oxygenatom would cause visible range absorption band peaked at about 320nm.