First-principles calculations of the band ordering conversion in the LaxSc2−xRuPb compounds

Abstract Topological insulators ( Tls ) are new kinds of quantum's materials states discovered recently, with insulating bulk band gaps and topologically protected metallic surface states; they are immensely investigated due to their promising characteristics for spintronic and quantum computing applications. In this work, we study the potential of Tl property in inverses Heusler compounds ( L a x S c 2 − x R u P b ) with x  = 0, 1 and 2, by first-principles calculations within the full-potential linear muffin-tin orbital (FP-LMTO) computational approach method as implemented in the computer code (LMTART), which is based on the density functional theory (DFT). We used the local-density approximation (LDA) for the term of the exchange and correlation potential (XC). We investigate the topological ordering of quaternary inverse Heusler XX ’ YZ according to the possible X and X ′ sites combination, and we focus that the trivial semiconductors compounds in x  = 0, 2 with the positive energy difference ( Δ E = E Γ 6 − E Γ 8 ) exhibit a non trivial candidates in x  = 1 with E Γ 6 − E Γ 8 0 .