A DFT study of BeX (X = S, Se, Te) semiconductor: Modified Becke Johnson (mBJ) potential

被引：0
|
作者：
D. P. Rai
M. P. Ghimire
R. K. Thapa
机构：
[1] Beijing Computational Science Research Center,MANA
[2] National Institute for Material Sciences,Dept. of Physics
[3] Mizoram University,undefined
来源：
Semiconductors | 2014年 / 48卷
关键词：
Dielectric Function; BeTe; BeSe; Generalize Gradient Approx; Optical Conductivity;
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学科分类号：
摘要：
The electronic, optical and elastic properties of BeX were performed within full potential liberalized augmented plane wave method based on density functional theory (DFT). Generalized gradient approximation (GGA) and modified Becke Johnson (TB-mBJ) potential were used for exchange correlation. The mBJ gives improved band gap as compare to GGA and in close agreement with the experimental results. The present band gaps of BeS, BeSe and BeTe calculated within mBJ are 4.40, 4.0 and 2.40 eV respectively.
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页码：1411 / 1422
页数：11
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