Density functional study of optical properties of beryllium chalcogenides compounds in nickel arsenide B8 structure

被引：43

作者：

Al-Douri, Y. ^{[1
]}

Baaziz, H. ^{[2
]}

Charifi, Z. ^{[2
]}

Reshak, Ali H. ^{[3
,4
]}

机构：

[1] Univ Malaysia Perlis, Inst Nano Elect Engn, Kangar 01000, Perlis, Malaysia

[2] Univ Msila, Dept Phys, Fac Sci, Msila 28000, Algeria

[3] FFWP S Bohemia Univ, Sch Complex Syst, Nove Hrady 37333, Czech Republic

[4] Malaysia Univ Perlis, Sch Mat Engn, Kangar 01007, Perlis, Malaysia

来源：

PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 03期

关键词：

LAPW; EVGGA; Phase transition; Chalcogenide; GROUND-STATE PROPERTIES; BAND-STRUCTURE; PHASE-TRANSFORMATION; REFRACTIVE-INDEX; BESE; BETE; EXCHANGE; PSEUDOPOTENTIALS; TEMPERATURE; DEPENDENCE;

D O I：

10.1016/j.physb.2011.09.127

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.

引用

页码：286 / 296

页数：11

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