کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1331592 1500091 2015 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy
چکیده انگلیسی


• The electronic structure and magnetic properties of Mn2FeAs full-Heusler alloy were studied.
• A total magnetic moment of 3μB was obtained for Mn2FeAs alloy, following the SP rule Mt=Zt−24.
• The origin of ferrimagnetism and half-metallic character in Mn2FeAs were discussed.

Mn-based full-Heusler alloys are kinds of promising candidates for new half-metallic materials. Basing on first principles, the electronic structures and magnetic properties of the Mn2FeAs full-Heusler alloy have been investigated in detail. The Hg2CuTi-type Mn2FeAs compound obeys the Slater-Pauling rule, while the anti-parallel alignment atomic magnetic moments of Mn locating at different sites indicate it a ferrimagnetic alloy. The calculated spin-down bands behave half-metallic character, exhibiting a direct gap of 0.46 eV with a 100% spin polarization at the Fermi level. More studies show the compound would maintain half-metallic nature in a large range of variational lattice constants. We expect that our calculated results may trigger Mn2FeAs applying in the future spintronics field.

The d orbitals of Mn and Fe atoms split into multi-degenerated levels which create new bonding and nonbonding states. These exchange splitting shift the Fermi level to origin band gap.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Solid State Chemistry - Volume 225, May 2015, Pages 8–12
نویسندگان
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