کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7987950 1515532 2018 29 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Half-metallicity in new Heusler alloys NaTO2 (T=Sc, Ti, V, Cr, and Mn): A first-principles study
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Half-metallicity in new Heusler alloys NaTO2 (T=Sc, Ti, V, Cr, and Mn): A first-principles study
چکیده انگلیسی
On the basis of the full-potential linearized augmented plane wave (FPLAPW) method within density functional theory (DFT), electronic structure and magnetic properties of Heusler alloys NaTO2 (T = Sc, Ti, V, Cr, and Mn) were investigated. The negative values of formation energy showed that these compounds can be experimentally synthesized. Results showed that in all compounds, AlCu2Mn-type structure was the most favorable one. The NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys were HM ferromagnets except NaScO2 (in both structures which were nonmagnetic semiconductors) and NaVO2 (in AlCu2Mn-type structure which was a magnetic semiconductor). The origin of half-metallicity was also verified in HM alloys. NaCrO2 and NaVO2 alloys had higher half-metallic band gaps in comparison with Heusler alloys including and excluding transition metals. The total magnetic moments of HM NaTO2 (T = Ti, V, Cr, and Mn) alloys obeyed Slater-Pauling rule (Mtot = Ztot-12). Among NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys, NaCrO2 had the highest robustness of half-metallicity with variation of lattice constant in both structures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 271, March 2018, Pages 29-38
نویسندگان
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