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
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
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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
Journal: Journal of Physics and Chemistry of Solids - Volume 92, May 2016, Pages 85-93
نویسندگان
Marzieh Allaf Behbahani, Mahmood Moradi, Mohammad Rostami, Saeed Davatolhagh,