期刊
PHYSICA B-CONDENSED MATTER
卷 407, 期 3, 页码 286-296出版社
ELSEVIER
DOI: 10.1016/j.physb.2011.09.127
关键词
LAPW; EVGGA; Phase transition; Chalcogenide
资金
- FRGS [9003-00249, 9003-00255]
- Grant Agency of the University of South Bohemia [CZ.1.05/2.1.00/01.0024, 152/2010/Z]
The structural, electronic and optical properties of beryllium chalcogenides BeS, BeSe and BeTe using the full-potential linear augmented plane wave (FP-LAPW) method are investigated. The exchange-correlation energy within the local density approximation (LDA) and the generalized gradient approximation (GGA) are described. The Engel-Vosko (EVGGA) formalism is applied for electronic and optical properties. The structural parameters of our model and the transition pressure from zinc-blende (B3) to the NiAs (B8) phase are confirmed. It is found that these compounds have indirect band gaps except for BeTe in NiAs (B8) phase. The results of reflectivity, refractive index and optical dielectric functions of Be compounds are investigated. An agreement is found between our results and those of other theoretical calculations and the experimental data. (C) 2011 Elsevier B.V. All rights reserved.
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