Three dimensional topological insulators of LuPdBixSb1−x alloys

The topological band structures of LuPdBixSb1−x (for x = 0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1) alloys have been investigated using density functional theory by Wien2k package. The generalized gradient approximation (GGA) and Engel–Vosko generalized gradient approximation (GGA_EV) have been used to obtain accurate the band inversion strength and band order. The calculated results show that LuPdBixSb1−x alloys for x ⩾ 0.25 in GGA and x ⩾ 0.375 in GGA_EV are candidates for three dimensional topological insulator or topological metal. Furthermore the effect of hydrostatic pressure on band inversion strength and band order of these alloys has been investigated.

► I have investigated the topological band structures of LuPdBixSb1−x alloys.
► I have studied the behavior of band order of LuPdBixSb1−x alloys with pressure.
► The band orders of LuPdBixSb1−x alloys can be changed with pressure.