Study on the Effect of Doping on Lattice Constant and Electronic Structure of Bulk AuCu by the Density Functional Theory

Abstract

This paper studies the effect of GGA-PBE, GGA-PBEsol, GGA-PW91, GGA-VWN-BP, LDA-PWC, LDA-VWN parameterized exchange–correlation functionals and Cu impurity concentration on the lattice and electron...