Abstract
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.
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