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Intrinsic Magnetic Properties of L1_0-Based Mn-Al and Fe-Co-Pt Alloys

机译:基于L1_0的Mn-Al和Fe-Co-Pt合金的固有磁性

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Density functional theory is used to investigate how atomic substitutions modify the magnetization and anisotropy of L1_0-ordered ferromagnets. Our VASP supercell calculations focus on two classes of materials: Mn-Al-(Fe) and Fe-Co-Pt. We find that the Mn and Al moments in pure MnAl are 2.420 μ_B and -0.61 μ_B per atom, respectively. The calculated zero temperature anisotropy is 1.77 MJ/m~3. Replacing 50% of Mn by Fe enhances the anisotropy from 1.77 MJ/m~3 to 2.50 MJ/m~3 but reduces the magnetization. We have also calculated the magnetic moments of L1_0-ordered Fe_(1-x)Co_xPt with various degrees of Fe-Co disorder. Configurational supercell averaging shows that the net moment decreases systematically with Co concentration, but the individual Fe and Co moments depend on the number of Fe-Co bonds.
机译:密度功能理论用于研究原子取代如何改变L1_0订购的铁磁体的磁化和各向异性。我们的VASP超级胶片计算重点是两类材料:Mn-Al-(Fe)和Fe-Co-Pt。我们发现纯MNAL中的Mn和Al矩分别为2.420μm,分别为-0.61μ_b。计算的零温度各向异性是1.77 mJ / m〜3。用Fe取代50%的Mn增强了1.77 MJ / m〜3至2.50 MJ / m〜3的各向异性,但减少了磁化。我们还计算了L1_0订购的Fe_(1-x)Co_xpt的磁矩,具有各种Fe-Co障碍。配置超级电池平均表明,净时刻随着CO浓度系统地减少,但各个FE和CO矩依赖于Fe-Co键的数量。

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