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A DFT study of BeX (X=S, Se, Te) semiconductor: modified Becke Johnson (mBJ) potential
Rai D.P.1,2, Ghimire M.P.3, Thapa R.K.2
1Beijing Computational Science Research Center, Beijing, People's Republic of China
2Dept. of Physics, Mizoram University, Aizawl, Indi
3MANA, National Institute for Material Sciences, Tsukuba, Japan
Поступила в редакцию: 25 февраля 2014 г.
Выставление онлайн: 20 октября 2014 г.
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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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