First-principle calculations of electronic and positronic properties of AlGaAS2

被引：12

作者：

Laref, S. ^{[1
]}

Mecabih, S. ^{[1
]}

Abbar, B. ^{[1
]}

Bouhafs, B. ^{[1
]}

Laref, A. ^{[1
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Computat Mat Sci Lab, Sidi Bel Abbes 22000, Algeria

来源：

PHYSICA B-CONDENSED MATTER | 2007年 / 396卷 / 1-2期

关键词：

ternary alloy system; positronic and electronic properties; ab initio calculations;

D O I：

10.1016/j.physb.2007.03.033

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A theoretical study of the electron and positron band structures of the tetragonal alloy AlGaAs2, is presented using the full potential linearized augmented plane wave method (FPLAPW) method. For treating the correlation term, we have chosen the local density approximation (LDA). The total-energy approach is used to determine the c/a ratio and the equilibrium volume. The structural results are compared with other theoretical calculations and with available experimental data. The electron and positron charge densities are computed as a function of position in the unit cell. The detailed plots of the distributions are along the < 1 1 1 > direction. The calculated results of the positron charge density reflect the high insight for annihilation effect. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：169 / 176

页数：8

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