Open AccessTheoretical investigation of structural properties of ternary alloy CuBrxI1-x through first principle method
Author(s) -
Samandeep Singh Walia,
Gopal Rizal,
Neha Munjal,
Agnibha Das Majumdar,
Uma Kamboj
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1531/1/012046
Subject(s) - ternary operation , dopant , lattice constant , alloy , bulk modulus , materials science , work (physics) , crystal structure , lattice (music) , crystallography , thermodynamics , density functional theory , computational chemistry , chemistry , metallurgy , computer science , physics , doping , composite material , optics , optoelectronics , diffraction , acoustics , programming language
In this research work, the structural parameters of industrial technologically important CuBr x I 1-x ternary alloy compound has been systematically accomplished through computational approach within the DFT parameters. For the compound CuBr x I 1-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.