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 LaxSc2âxRuPb compounds
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
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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 (LaxSc2âxRuPb) with xâ¯=â¯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 Xâ² sites combination, and we focus that the trivial semiconductors compounds in xâ¯=â¯0, 2 with the positive energy difference (ÎE=EÎ6âEÎ8) exhibit a non trivial candidates in xâ¯=â¯1 with EÎ6âEÎ8<0.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 276, August 2018, Pages 14-18
Journal: Solid State Communications - Volume 276, August 2018, Pages 14-18
نویسندگان
M. Khirat, M. Lazab, N. Bettahar, D. Rached,