کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1515228 1511513 2016 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principle study of structural, electronic and magnetic properties of half-Heusler IrCrZ (Z=Ge, As, sn and sb) compounds
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
First principle study of structural, electronic and magnetic properties of half-Heusler IrCrZ (Z=Ge, As, sn and sb) compounds
چکیده انگلیسی
First-principle calculations based on the density functional theory for new half-Heusler IrCrZ (Z=Ge, As, Sn and Sb) alloys are performed. It is found that the half-Heusler IrCrGe and IrCrSn compounds have an antiferromagnetic ground state while the ferromagnetic state is more stable than the antiferromagnetic and non-magnetic states for both IrCrAs and IrCrSb compounds. IrCrAs and IrCrSb exhibit half-metallic property with integer magnetic moments of 2.00 μB per formula unit and half-metallic gaps of 0.28 and 0.27 eV at their equilibrium volume, respectively. In addition, the density of states (DOSs) and band structures of IrCrAs and IrCrSb compounds are studied and the origin of their half-metallic gaps are discussed in detail. The estimation of Curie temperatures of IrCrAs and IrCrSb compounds is performed within the mean field approximation (MFA). The Curie temperatures of IrCrAs and IrCrSb are estimated to be 1083 and 1470 K, respectively. The stability of the half-metallicity in IrCrAs and IrCrSb compounds with the variation of lattice constant are also investigated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 92, May 2016, Pages 85-93
نویسندگان
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