The investigation of topological phase of Gd1−xYxAuPb (x = 0, 0.25, 0.5, 0.75, 1) alloys under hydrostatic pressure

Abstract

Topological phase of Gd1−xYxAuPb (x = 0, 0.25, 0.5, 0.75, 1) alloys have been studied utilizing density function theory by WIEN2k code. The generalized gradient approximation (GGA), generalized gradient approximation plus Hubbard parameter (GGA + U), Modified Becke and Johnson (MBJ) and GGA Engel-vosko in the presence of spin orbit coupling have been used to investigate the topological band structure of Gd1−xYxAuPb alloys at zero pressure. The topological phase and band order of these alloys within GGA and GGA + U approaches under hydrostatic pressure are also investigated. We find that under hydrostatic pressure in some percentages of Gd1−xYxAuPb (x = 0, 0.25, 0.5, 0.75, 1) alloys in both GGA and GGA + U approaches, the trivial topological phase is converted into nontrivial topological phase. In addition, the band inversion strength versus lattice constant of these alloys is studied. Moreover, the schematic plan is represented in order to show the trivial and nontrivial topological phase of Gd1−xYxAuPb (x = 0, 0.25, 0.5, 0.75, 1) alloys in both GGA and GGA + U approaches. © 2017 Elsevier B.V.