Heusler合金Ni_2 MnSi的电子结构、磁性、压力响应及四方变形的第一性原理研究

罗礼进; 仲崇贵; 江学范; 方靖淮; 蒋青

物理学报

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罗礼进, 仲崇贵, 江学范, 方靖淮, 蒋青. 2010: Heusler合金Ni_2 MnSi的电子结构、磁性、压力响应及四方变形的第一性原理研究, 物理学报, 59(1): 521-526.

引用本文:

罗礼进, 仲崇贵, 江学范, 方靖淮, 蒋青. 2010: Heusler合金Ni_2 MnSi的电子结构、磁性、压力响应及四方变形的第一性原理研究, 物理学报, 59(1): 521-526.

Lao Li-Jin, Zhong Chong-Gui, Jiang Xue-Fan, Fang Jing-Huai, Jiang Qing. 2010: A first-principles study of electronic structure, magnetism, response to pressure and tetragonal distortions of Ni_2MnSi Heusler alloy, Acta Physica Sinica, 59(1): 521-526.

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Heusler合金Ni_2 MnSi的电子结构、磁性、压力响应及四方变形的第一性原理研究

南通大学理学院,南通,226007
常熟理工学院江苏省新型功能材料重点建设实验室,常熟,215500
苏州大学物理学院,苏州,215006

A first-principles study of electronic structure, magnetism, response to pressure and tetragonal distortions of Ni_2MnSi Heusler alloy

摘要: 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Ni_2MnSi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Ni_2MnSi的总磁矩中,Mn原子对总磁矩的贡献最大;Ni_2MnSi的总态密度的低能部分主要由Sj-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;Ni_2MnSi在四方变形中,在0.95
- 第一性原理 /
- 电子结构 /
- 压力响应 /
- 四方变形
Abstract: Crystal structure, magnetism, electronic structure, response to pressure and tetragonal distortions of stoiehiometric Ni_2 MnSi 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 Ni_2 MnSi. 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 Ni_2 MnSi. The entire energy surface for 0.95 < c/α< 1.15 is remarkably flat in tetragonal distortions for Ni_2 MnSi, which has significant implications for the growth and properties of thin films. We predict that the Ni_2 MnSi may also grow single crystal tetragonal structured thin film of ferromagnetic phase with high Curie temperature.

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Heusler合金Ni_2 MnSi的电子结构、磁性、压力响应及四方变形的第一性原理研究

南通大学理学院,南通,226007
常熟理工学院江苏省新型功能材料重点建设实验室,常熟,215500
苏州大学物理学院,苏州,215006

关键词:

摘要: 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Ni_2MnSi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Ni_2MnSi的总磁矩中,Mn原子对总磁矩的贡献最大;Ni_2MnSi的总态密度的低能部分主要由Sj-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;Ni_2MnSi在四方变形中,在0.95

English Abstract

A first-principles study of electronic structure, magnetism, response to pressure and tetragonal distortions of Ni_2MnSi Heusler alloy

南通大学理学院,南通,226007
常熟理工学院江苏省新型功能材料重点建设实验室,常熟,215500
苏州大学物理学院,苏州,215006

Keywords:

Abstract: Crystal structure, magnetism, electronic structure, response to pressure and tetragonal distortions of stoiehiometric Ni_2 MnSi 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 Ni_2 MnSi. 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 Ni_2 MnSi. The entire energy surface for 0.95 < c/α< 1.15 is remarkably flat in tetragonal distortions for Ni_2 MnSi, which has significant implications for the growth and properties of thin films. We predict that the Ni_2 MnSi may also grow single crystal tetragonal structured thin film of ferromagnetic phase with high Curie temperature.

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Heusler合金Ni_2 MnSi的电子结构、磁性、压力响应及四方变形的第一性原理研究

A first-principles study of electronic structure, magnetism, response to pressure and tetragonal distortions of Ni_2MnSi Heusler alloy

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Heusler合金Ni_2 MnSi的电子结构、磁性、压力响应及四方变形的第一性原理研究

English Abstract

A first-principles study of electronic structure, magnetism, response to pressure and tetragonal distortions of Ni_2MnSi Heusler alloy

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