کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1812874 1025626 2010 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles electronic structure calculations of Co2CrBi Heusler system
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First principles electronic structure calculations of Co2CrBi Heusler system
چکیده انگلیسی
First principles calculation results of a new full Heusler system Co2CrBi in stoichiometric composition were presented. The calculations are based on the density functional theory (DFT) within the spin-polarized generalized gradient approximation (σ-GGA) and plane wave pseudopotential method. The system shows nearly half-metallic behavior with very low electronic density of states of minority spins at Fermi level yielding high spin polarization ratio R=0.96. The total magnetic moment of the system was calculated as 5.05μB, which is largely localized at chromium site with μCr=3.35μB. The electronic character of the compound is determined by the 3d electronic states of cobalt and chromium atoms. f-Electronic states of bismuth atom were also included in calculations although it has no distinct effect on electronic structure. The system can be labelled as a new half-metallic material for technological applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 405, Issue 9, 1 May 2010, Pages 2162-2165
نویسندگان
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