First Principle Calculation of Lattice Constants for Generalised Quasirandom Structures of Ingan Alloy

Rohin Sharma, Shison Maharjan, Rajendra P. Adhikari

Abstract: This paper presents calculations of ground state total energy of InGaN alloy carried out in a disordered quasirandom structure for a triclinic super cell. This structure replicates the disorder and composition effect in the alloy. First principle calculations within the density functional theory with the local density approximation approach are employed to accurately determine the lattice constants for different concentration ratios of the alloy. We provide precise results of quasirandom structures of the alloy and their lattice constants with the total energy of the system for the entire range of compositions with their respective parameters.

Keywords: Ground State, DFT, LDA, XC, SCF