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

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.