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中国物理学会期刊

Heusler合金Ni2MnSi的电子结构、磁性、压力响应及四方变形的第一性原理研究

CSTR: 32037.14.aps.59.521

A first-principles study of electronic structure, magnetism, response to pressure and tetragonal distortions of Ni2MnSi Heusler alloy

CSTR: 32037.14.aps.59.521
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  • 运用基于密度泛函理论的第一性原理的投影扩充波函数(PAW)方法,计算了化学计量的Ni2MnSi的晶体结构、磁性、电子结构、压力响应以及四方变形. 计算结果表明,在Ni2MnSi的总磁矩中,Mn原子对总磁矩的贡献最大;Ni2MnSi的总态密度的低能部分主要由Si-s投影态密度决定,高能部分主要由Ni-d,Mn-d和Si-p的投影态密度决定;Ni2MnSi在四方变形中,在095c/a<11

     

    Crystal structure,magnetism,electronic structure,response to pressure and tetragonal distortions of stoichiometric Ni2MnSi were calculated by first-principles method based on the density functional theory within the projected augmented wave(PAW) appreach. The calculations show the contribution of the spin magnetic moments of Mn atom to the total moments is largest for Ni2MnSi. The low energy part of the total DOS is decided by Si-s-projected DOS, however, the high energy part of the total DOS is decided by the Ni -d-projected DOS, Mn -d-projected DOS and Si -p-projected DOS for Ni2MnSi. The entire energy surface for 095c/a2MnSi,which has significant implications for the growth and properties of thin films. We predict that the Ni2MnSi may also grow single crystal tetragonal structured thin film of ferromagnetic phase with high Curie temperature.

     

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