First principles study of three dimensional topological phases of GdxY1−xPtBi (x=0, 0.25, 0.5, 0.75, 1) alloys

Abstract

The structural, electronic and magnetic properties and existence of topological phase of GdxY1−xPtBi (x=0, 0.25, 0.5, 0.75, 1) alloys are studied using density functional theory. The lattice constant and bulk modulus of these alloys in ferromagnetic phase are calculated using the generalized gradient approximation (GGA) in the presence of spin-orbit coupling. To investigate the electronic properties and existence of topological phase, the local density approximation (LDA), GGA and Engel–Vosko generalized gradient approximation (EV-GGA) are used. The electron density of states, band structure and topological band order of these alloys are investigated. Furthermore the variations of magnetic momentum, the linear coefficient of electronic specific heat and the band inversion strength with increase of x are investigated.