【摘 要】
：
X2Mn1+xSn1-x-based Heusler alloys have drawn more and more attention as the high performance multiferroic materials due to their many interesting thermo-mag
【机 构】
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Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of
【出 处】
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第十三届国际凝聚态理论与计算材料学会议(The 13th International Conference on Con
论文部分内容阅读
X2Mn1+xSn1-x-based Heusler alloys have drawn more and more attention as the high performance multiferroic materials due to their many interesting thermo-magneto-mechanical properties.Experimentally, it was found that the magnetic ordering of the Mn atoms on Mn site (Mn1) and those on Sn sublattice (Mn2) is highly composition-dependent in these alloys.However, it is unfortunate that the X atom dependence of the preferential Mn1-Mn2 magnetic coupling in X2Mn0+xSn1-x is still not clear.Moreover, the magnetic ordering effect on their physical stability, and consequently on the martensitic phase transformation (MPT) also still needs to be further ascertained.In the present report, using ab initio alloy theory, we first clarified the X atom dependence of the magnetic ordering of X2Mn1+xSn1-x Heusler alloys.Furthermore, the effect of the Mn1-Mn2 magnetic ordering on the elastic stability and consequently on the phase stability is examined.The calculated density of states finally demonstrates the electronic origin of the orientation of the magnetic coupling.
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