Theoretical investigation of structural properties of ternary alloy CuBrxI1-x through first principle method

Abstract

In this research work, the structural parameters of industrial technologically important CuBrxI1-x ternary alloy compound has been systematically accomplished through computational approach within the DFT parameters. For the compound CuBrxI1-x, the concentration of dopant has been taken in the range of 0 to 1. CRYSTAL code is the computational software has been used to scrutinize the consequence of dopant on structural parameters. A cutback has been witnessed in the lattice constant with the enlargement in cluster concentration of I into CuBr while the bulk modulus kept on increasing. The results obtained are in good coordination with the previous work done.