Study of the Phase Transition and Physical Properties of AlAs, ScAs and AlxSc1-xAs Compounds by the FP-LMTO Method

Abstract

In this present work, we will study the physical properties of a brand new semiconductor material. the structural stability and the electronic properties of Scandium Arsenide (ScAs) and Aluminum Arsenide (AlAs) semiconductors as well as their ternary alloys (AlxSc1-xAs,0 ≤ x!!!x0020;≤ 1) in both rocksalt RS (B1) and zincblende ZB (B3). Calculations on both structures are done the method (FPLMTO, Full Potential Linear Muffin Tin). In the framework of density functional theory (DFT). The exchange-correlation potential was calculated using both the Local Density Approximation and the Generalized Gradient Approximation.

Keywords

• dft
• fp-lmto
• alxsc1-xas alloys
• structural properties
• electronic properties
• thermal properties
• optical properties