Relativistic effects on the structural and transport properties of III-V compounds: A first-principles study

被引：54

作者：

Briki, M. ^{[2
]}

Abdelouhab, M. ^{[2
]}

Zaoui, A. ^{[1
]}

Ferhat, M. ^{[2
]}

机构：

[1] Univ Sci & Technol Lille, LML UMR Polytech Lille 8107, F-59655 Villeneuve Dascq, France

[2] Univ Sci & Technol Oran, Dept Phys, Oran, Algeria

来源：

SUPERLATTICES AND MICROSTRUCTURES | 2009年 / 45卷 / 02期

关键词：

III-V compounds; Transport properties; ab initio calculations; MOLECULAR-DYNAMICS SIMULATION; THERMODYNAMIC PROPERTIES; BAND-STRUCTURE; GALLIUM NITRIDE; SEMICONDUCTORS; GAN; SPECTROSCOPY; ENERGY; ALLOY; MODES;

D O I：

10.1016/j.spmi.2008.12.022

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have performed ab initio self-consistent calculations based on the full potential linear augmented plane-wave method (FP-LAPW) with the local density approximation (LDA) and the Generalised Gradient Approximation (GGA) to investigate the relativistic effects, on the structural, and transport properties of Ill-V compounds. We found that the stabilisation (destabilisation) of s, p*(p, d) orbital energies (i) reduces the lattice parameters of III-V compounds, considerably reduces the band gaps of the III-V compounds, (ii) reduces the effective masse, and (iii) induces strong spin orbit splitting of heavier III-V compounds. Furthermore we circumvent the negative gap problem by combining non relativistic and Engel-Vosko approximations. These approaches open the gap of the most III-V compounds, and leads to a realistic band structure. (c) 2008 Elsevier Ltd. All rights reserved.

引用

页码：80 / 90

页数：11