3 years ago

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

D. Rached, M. Lazab, N. Bettahar, M. Khirat
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 .
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