Electronic Structure and Forbidden Energy in AlAs Crystalline Alloy

Abstract

We present the energy bands and the DOS, the forbidden energy and total energy of the crystalline compound of AlAs, calculated with the LMTO orbital method within the framework of density functional theory (DFT). Se solved the Schrödinger equation with a potential in the local density approximation (LDA) that uses the Barh-Hedin approximation for the term exchange and correlation. Potential calculated with a small homogeneous fraction of electron charge in the empty spheres and an electronic charge similar to that of the free atom in the atomic spheres of the crystal lattice. The structure of the energy bands presented an indirect forbidden energy gap of 0.160Ry or 2.18 eV with a minimum total energy of -18.10 Ry that fit well with the experimental results.