The electronic and optical properties of the fluoroperovskite XLiF3 (X = Ca, Sr, and Ba) compounds

被引：36
作者：
Mousa, Ahmad A. [1 ]
Mahmoud, Nada T. [2 ]
Khalifeh, Jamil M. [2 ]
机构：
[1] Middle East Univ, Amman 11831, Jordan
[2] Univ Jordan, Dept Phys, Amman 11942, Jordan
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 79卷
关键词：
DFT; GGA; Perovskite; Optical properties; PRESSURES; BALIF3;
D O I：
10.1016/j.commatsci.2013.06.016
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Structural, electronic, and optical properties of the fluoroperovskite XLiF3 (X = Ca, Sr and Ba) compounds are studied using the full potential linearized augmented plane wave method as implemented in the Wien2k code. The exchange-correlation potential is treated by the generalized gradient approximation with in the scheme of Perdew, Burke and Ernzerhof (GGA-PBE). In these calculations we show that these compounds have direct energy band-gap (Gamma-Gamma). We calculate the dielectric function, the refractive index, the extinction coefficient, the absorption coefficient, and the reflectivity. All compounds in the optical response are shifted toward higher energies as we moved from Ca to Ba, in agreement with the band structured. Our calculated optical properties show considerable anisotropy at low and high energies. (C) 2013 Elsevier B. V. All rights reserved.
引用
收藏
页码：201 / 205
页数：5
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