First principles calculations of structural, electronic and optical properties of BAs1-xPx alloy.

被引：18

作者：

Meradji, H. ^{[1
]}

Labidi, S. ^{[1
]}

Ghemid, S. ^{[1
]}

Drablia, S. ^{[1
]}

Bouhafs, B. ^{[2
]}

机构：

[1] Univ Annaba Algerie, Fac Sci, Dept Phys, Lab LPR, Annaba, Algeria

[2] Univ Djillali Liabes Sidi Bel Abbes, Fac Sci, Dept Phys, Lab CMSL, Sidi Bel Abbes, Algeria

来源：

PROCEEDINGS OF THE JMSM 2008 CONFERENCE | 2009年 / 2卷 / 03期

关键词：

L/APW plus lo; Boron alloy; Bowing gap; Optical properties; GENERALIZED GRADIENT APPROXIMATION; BORON-COMPOUNDS BP; BAS; GAP; BN; EXCHANGE; ENERGY; STATE;

D O I：

10.1016/j.phpro.2009.11.046

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present first principles calculations of the structural, electronic and optical properties of boron ternary alloy BAs1-xPx, using a hybrid full-potential (linear) augmented plane wave plus local orbitals (L/APW +l(0)) method within the density-functional theory (DFT). The generalized gradient approximation (GGA) was used as well as the Engel-Vosko GGA formalism to calculate the band gap. We investigated the effect of composition on lattice constants, bulk modulus and band gap. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed for the alloy. Using the approach of Zunger and co-workers, the microscopic origins of the gap bowing were explained. For the optical properties, the compositional dependence of the refractive index and the dielectric constant was studied. (c) 2009 Elsevier B.V. All rights reserved

引用

页码：933 / 940

页数：8

共 50 条

[1] First principles calculations of structural, electronic, thermodynamic and optical properties of BAs1-xPx alloy
Drablia, S.
Meradji, H.
Ghemid, S.
Labidi, S.
Bouhafs, B.
PHYSICA SCRIPTA, 2009, 79 (04)
[2] First principles calculations of structural, electronic and optical properties of InN compound
Graine, R.
Chemam, R.
Gasmi, F. Z.
Nouri, R.
Meradji, H.
Khenata, R.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2015, 29 (05):
[3] First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys
Hamioud, L.
Boumaza, A.
Touam, S.
Meradji, H.
Ghemid, S.
Hassan, F. El Haj
Khenata, R.
Bin Omran, S.
PHILOSOPHICAL MAGAZINE, 2016, 96 (16) : 1694 - 1711
[4] First-principles calculations of the structural, electronic and optical properties of cubic BxGa1-xAs alloys
Guemou, M.
Bouhafs, B.
Abdiche, A.
Khenata, R.
Al Douri, Y.
Bin Omran, S.
PHYSICA B-CONDENSED MATTER, 2012, 407 (08) : 1292 - 1300
[5] Polyimide Electronic Structural and Optical Properties from First Principles Calculations
Lin, Jiaqi
Leng, Jing
Xia, Minghui
Shi, Junhui
Chi, Qingguo
FRONTIER OF NANOSCIENCE AND TECHNOLOGY, 2011, 694 : 597 - 601
[6] Electronic structure theory of unusually matched BAs1-xPx alloys using high-throughput ab-initio computation
Bouhafs, B.
Ferhat, M.
PHYSICA B-CONDENSED MATTER, 2020, 579 (579)
[7] First principles calculations of structural, electronic and thermodynamic properties of SrS, SrSe, SrTe compounds and SrS1-xSex alloy
Labidi, S.
Meradji, H.
Labidi, M.
Ghemid, S.
Drablia, S.
Hassan, F. El Haj
PROCEEDINGS OF THE JMSM 2008 CONFERENCE, 2009, 2 (03): : 1205 - 1212
[8] First-principles study of electronic and optical properties of BaS, BaSe and BaTe
Feng, Zhenbao
Hu, Haiquan
Lv, Zengtao
Cui, Shouxin
CENTRAL EUROPEAN JOURNAL OF PHYSICS, 2010, 8 (05): : 782 - 788
[9] First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline
Nejatipour, Hajar
Dadsetani, Mehrdad
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2016, 30 (14):
[10] First principles calculations for structural, elastic, mechanical, electronic and optical properties of CsYbCl3
Ali, Malak Azmat
Wahab, Arjumand
Gulana
Murtaza, G.
Khan, Afzal
MATERIALS RESEARCH EXPRESS, 2019, 6 (06)

← 1 2 3 4 5 →