ELECTRONIC AND OPTICAL PROPERTIES OF PERFECTMgOANDMgOWITHFCENTER UNDER HIGH PRESSURE

J. Zhang () and Z. Zeng ()
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J. Zhang: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China
Z. Zeng: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, P. R. China;

International Journal of Modern Physics C (IJMPC), 2013, vol. 24, issue 08, 1-7

Abstract: A first-principle method is used to investigate the electronic structure and optical properties ofMgOandMgOcontaining an oxygen vacancy. In the presence of the oxygen vacancy, a new electronic state appears in the band gap, which leads to additional peaks in the optical spectra. Furthermore, under applied pressure, the band gaps become larger, and the curves of optical properties including the dielectric functionε(ω)and absorption coefficientα(ω)shift towards higher energy. The knowledge ofMgOandMgOwithFcenter under high pressure may provide insight into their practical applications.

Keywords: Oxygen vacancy; high pressure property; electronic and optical properties; first-principles simulation; 71.55.Gs; 78.55.Et; 61.72.Bb; 62.50.-p (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1142/S0129183113500526

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