Abstract

The ab initio investigations of the structural and magnetic properties of the Co₂Ni_1 + xSn_1 – x (x = 0, 0.25, 0.5, 0.75, 1) Heusler alloys are reported. The dependences of the total energy of the crystal structure on the degree of tetragonal distortions have been obtained and the most favorable crystal ordering has been established. The magnetocrystalline anisotropy energies for all the investigated compositions have been calculated. It is shown that all the compositions with the inverse Heusler structure are characterized by the easy-plane anisotropy, while in the regular Heusler structure the easy-plane anisotropy changes for easy-axis with the increasing Ni content. The highest anisotropy value has been found in the nonstoichiometric Co₂Ni_1.5Sn_0.5 and Co₂Ni_1.75Sn_0.25 compositions.

中文翻译：

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Co-Ni-Sn Heusler 合金结构性能的从头算研究

摘要

Co ₂ Ni _{1 +  x} Sn _{1 –  x} ( x = 0, 0.25, 0.5, 0.75, 1) 报告了 Heusler 合金。已经获得了晶体结构的总能量对四方畸变程度的依赖关系，并建立了最有利的晶体有序性。已经计算了所有研究成分的磁晶各向异性能量。结果表明，所有具有逆Heusler结构的成分都具有易平面各向异性，而在规则Heusler结构中，易平面各向异性随着Ni含量的增加而向易轴方向变化。_{在非化学计量的 Co 2} Ni _1.5 Sn _0.5和 Co ₂ Ni _1.75 Sn _0.25中发现了最高的各向异性值组成。