کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7987816 1515527 2018 16 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles calculations of the band ordering conversion in the LaxSc2−xRuPb compounds
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
First-principles calculations of the band ordering conversion in the LaxSc2−xRuPb compounds
چکیده انگلیسی
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 (LaxSc2−xRuPb) 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 (ΔE=EΓ6−EΓ8) exhibit a non trivial candidates in x = 1 with EΓ6−EΓ8<0.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 276, August 2018, Pages 14-18
نویسندگان
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