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

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

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...

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Bibliographic Details
Main Authors: Zhao, H., Zhang, Feiwu, Guo, X., Zhang, Q., Liu, T.
Format: Journal Article
Published: Elsevier Science Limited 2010
Subjects:
Abinitio calculations
Electronicstructure
Defects
Online Access:http://hdl.handle.net/20.500.11937/47659

Internet

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

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