ELECTRONIC AND OPTICAL PROPERTIES OF PERFECT MgO AND MgO WITH F CENTER UNDER HIGH PRESSURE

被引：7
|
作者：
Zhang, J. [1 ]
Zeng, Z. [2 ]
机构：
[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
[2] Univ Sci & Technol China, Dept Phys, Hefei 230026, Peoples R China
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS C | 2013年 / 24卷 / 08期
基金：
美国国家科学基金会;
关键词：
Oxygen vacancy; high pressure property; electronic and optical properties; first-principles simulation; VACANCY; SURFACE; ENERGY;
D O I：
10.1142/S0129183113500526
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
A first-principle method is used to investigate the electronic structure and optical properties of MgO and MgO containing 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 function epsilon(omega) and absorption coefficient alpha(omega) shift towards higher energy. The knowledge of MgO and MgO with F center under high pressure may provide insight into their practical applications.
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页数：7
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