First principles study of the electronic properties of MgO under pressure

被引：0

作者：

Zhou, Cui ^{[1
]}

Liu, Zhiqiang ^{[2
]}

Kang, Rui ^{[1
]}

Huang, Yue ^{[1
]}

Wang, Qingbo ^{[3
]}

机构：

[1] Air Force Early Warning Acad, Dept 3, Wuhan 430019, Peoples R China

[2] Jiujiang Univ, Coll Sci, Jiujiang 332005, Peoples R China

[3] China Univ Geosci, Sch Math & Phys, Wuhan 430074, Peoples R China

来源：

PROCEEDINGS OF THE 2015 INTERNATIONAL CONFERENCE ON MATERIALS, ENVIRONMENTAL AND BIOLOGICAL ENGINEERING | 2015年 / 10卷

关键词：

MgO; Pressure; First principles; Electronic properties; OPTICAL-PROPERTIES;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have studied the electronic properties of MgO by first principles (CASTEP program). The calculated band gap of MgO shows MgO is an insulator. Pressure increases the band gap from 4.253 to 7.585 eV. The band above the Fermi level shifts to higher energy, while the band below the Fermi level shifts to lower energy. The shift comes from effect of pressure. The density of states (DOS) have been calculated and the relations between band and DOS have been discussed. The DOS also have shift and the shifts is according to the shifts in band. The electronic properties have also been calculated. We also find the pressure shifts the electronic properties to higher energy. The electronic shift come from the increased band gap. Our result provides a reference for future experiments.

引用

页码：553 / 556

页数：4

共 13 条

[1] Structural, thermodynamic and optical properties of MgF2 studied from first-principles theory [J].

Babu, K. Ramesh ;

Lingam, Ch Bheema ;

Auluck, S. ;

Tewari, Surya P. ;

Vaitheeswaran, G. .

JOURNAL OF SOLID STATE CHEMISTRY, 2011, 184 (02) :343-350

[2] DFT study of the electronic, vibrational, and optical properties of SnO2 [J].

Borges, Pablo D. ;

Scolfaro, Luisa M. R. ;

Leite Alves, Horacio W. ;

da Silva, Eronides F., Jr. .

THEORETICAL CHEMISTRY ACCOUNTS, 2010, 126 (1-2) :39-44

[3] Crustal growth in the North China Craton at ∼2.5 Ga: Evidence from in situ zircon U-Pb ages, Hf isotopes and whole-rock geochemistry of the Dengfeng complex [J].

Diwu, Chunrong ;

Sun, Yong ;

Guo, Anlin ;

Wang, Hongliang ;

Liu, Xiaoming .

GONDWANA RESEARCH, 2011, 20 (01) :149-170

[4] New Algorithms and Methods to Estimate Maximum-Likelihood Phylogenies: Assessing the Performance of PhyML 3.0 [J].

Guindon, Stephane ;

Dufayard, Jean-Francois ;

Lefort, Vincent ;

Anisimova, Maria ;

Hordijk, Wim ;

Gascuel, Olivier .

SYSTEMATIC BIOLOGY, 2010, 59 (03) :307-321

[5] First-principles investigations on electronic, elastic and optical properties of XC (X=Si, Ge, and Sn) under high pressure [J].

Hao, Aimin ;

Yang, Xiaocui ;

Wang, Xiaoming ;

Zhu, Yan ;

Liu, Xin ;

Liu, Riping .

JOURNAL OF APPLIED PHYSICS, 2010, 108 (06)

[6] Thermal history of the Earth and its petrological expression [J].

Herzberg, Claude ;

Condie, Kent ;

Korenaga, Jun .

EARTH AND PLANETARY SCIENCE LETTERS, 2010, 292 (1-2) :79-88

[7] Magnetic tunnel junctions for spintronic memories and beyond [J].

Ikeda, Shoji ;

Hayakawa, Jun ;

Lee, Young Min ;

Matsukura, Futnihifo ;

Ohno, Yuzo ;

Hanyu, Takahiro ;

Ohno, Hideo .

IEEE TRANSACTIONS ON ELECTRON DEVICES, 2007, 54 (05) :991-1002

[8] MgO expansive cement and concrete in China: Past, present and future [J].

Mo, Liwu ;

Deng, Min ;

Tang, Mingshu ;

Al-Tabbaa, Abir .

CEMENT AND CONCRETE RESEARCH, 2014, 57 :1-12

[9] Large Scale Growth and Characterization of Atomic Hexagonal Boron Nitride Layers [J].

Song, Li ;

Ci, Lijie ;

Lu, Hao ;

Sorokin, Pavel B. ;

Jin, Chuanhong ;

Ni, Jie ;

Kvashnin, Alexander G. ;

Kvashnin, Dmitry G. ;

Lou, Jun ;

Yakobson, Boris I. ;

Ajayan, Pulickel M. .

NANO LETTERS, 2010, 10 (08) :3209-3215

[10] The Tarim picrite-basalt-rhyolite suite, a Permian flood basalt from northwest China with contrasting rhyolites produced by fractional crystallization and anatexis [J].

Tian, Wei ;

Campbell, Ian H. ;

Allen, Charlotte M. ;

Guan, Ping ;

Pan, Wenqing ;

Chen, Mimi ;

Yu, Hongjiao ;

Zhu, Wenping .

CONTRIBUTIONS TO MINERALOGY AND PETROLOGY, 2010, 160 (03) :407-425

← 1 2 →