First principle study of MF2 (M = Mg, Ca, Sr, Ba, Ra) compounds

被引：13

作者：

Jibran, M. ^{[1
]}

Murtaza, G. ^{[2
]}

Khan, M. A. ^{[1
]}

Khenata, R. ^{[3
]}

Muhmmad, S. ^{[1
]}

Ali, Roshan ^{[1
]}

机构：

[1] Hazara Univ, Dept Phys, Mansehra, Kpk, Pakistan

[2] Islamia Coll Univ, Dept Phys, Mat Modeling Lab, Peshawar, Pakistan

[3] Univ Mascara, Lab LPQ3M, Inst Sci & Technol, Mascara, Algeria

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 81卷

关键词：

FLAPW; Dialkali fluorides; mBJ; Electron density; Optical properties; OPTICAL-PROPERTIES; ELASTIC-CONSTANTS; PRESSURE; TEMPERATURE; FLUORIDE; ENERGY; IMPROVEMENT; SPECTRA; SOLIDS; FILMS;

D O I：

10.1016/j.commatsci.2013.09.010

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Dialkali halides have been widely studied because of their large transparency range. The structural, elastic, electronic and optical properties of MF2 (M = Mg, Ca, Sr, Ba, Ra) compounds in fluorite structure have been studied by using self consistent full potential linearized augmented plane wave (FLAPW) method with Wu-Cohen generalized gradient approximation (WC-GGA) and the modified Becke-Johnson potentials. Lattice constant varies inversely to bulk modulus by changing the cation from Mg to Ra in MF2. All the compounds are found to have wide indirect band gap. Refractive index, reflectivity and optical conductivity are calculated to explain the optical nature of these compounds. (C) 2013 Elsevier B. V. All rights reserved.

引用

页码：575 / 581

页数：7

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