六方Fe2Ge合金块体及其(001)表面电子结构和磁性的第一性原理

人工晶体学报 ›› 2022, Vol. 51 ›› Issue (11): 1895-1902.

六方Fe₂Ge合金块体及其(001)表面电子结构和磁性的第一性原理

陈聪¹, 岑伟富², 熊启杭², 吕林³, 姚冰³, 杨吟野²

1.贵州民族大学物理与机电工程学院,贵阳 550025;
2.贵州民族大学材料科学与工程学院,贵阳 550025;
3.贵州民族大学工程实训中心,贵阳 550025

收稿日期:2022-07-18 出版日期:2022-11-15 发布日期:2022-12-07

First-Principle Study on Electronic Structure and Magnetic Properties of Bulk and Its (001) Surfaces of Hexagonal Fe₂Ge Alloy

CHEN Cong¹, CEN Weifu², XIONG Qihang², LYU Lin³, YAO Bing³, YANG Yinye²

1. School of Physics Mechatronic Engineering, GuiZhou Minzu University, Guiyang 550025, China;
2. School of Materials Science and Engineering, Guizhou Minzu University, Guiyang 550025, China;
3. Engineering Training Center, Guizhou Minzu University, Guiyang 550025, China

Received:2022-07-18 Online:2022-11-15 Published:2022-12-07
Contact: CEN Weifu, master, experimentalist. E-mail: cenweifu1988@sina.cn；YANG Yinye, professor. E-mail: Ythin1969sohu.com
About author:CHEN Cong(1996—), male, from Guangdong Province, postgraduate student. E-mail: cc_physics@sina.com
Supported by:
Science and Technology Foundation of Guizhou Province (1Y[2020]200, 1Y[2020]205)

摘要/Abstract

摘要： 采用基于密度泛函理论第一性原理的赝势平面波方法,计算了块体Fe₂Ge及其(001)表面的电子结构和磁性。考虑了两种类型的终端(001)表面:Ge(Ⅰ)-(001)表面和Ge(Ⅱ)-(001)表面。电子结构方面,不同类型的Fe₂Ge(001)表面都表现出金属特性,这与块体的金属性保持一致。通过计算它们的自旋极化率,得出Ge(Ⅰ)-(001)表面的自旋极化程度最高。磁性方面,在块体和Ge(Ⅱ)-(001)表面的Ge原子是铁磁自旋有序的,而在Ge(Ⅰ)-(001)表面第一层的Ge原子是亚铁磁自旋有序的。此外,Ge(Ⅱ)-(001)表面Ge原子的自旋磁矩优于块体中和Ge(Ⅰ)-(001)表面Ge原子的自旋磁矩。这些结果与Fe的d态和Ge的p态电子的杂化有关,本文中通过分析它们的态密度进行了讨论。

关键词: Fe₂Ge(001)表面, 电子结构, 磁性, 第一性原理, 密度泛函理论, 自旋极化率

Abstract: The electronic structures and magnetic properties of the bulk Fe₂Ge and its (001) surfaces were calculated by the pseudo-potential plane wave method based on the first-principle of density functional theory. Here, two types of the terminated (001) surfaces were considered: Ge(Ⅰ)-(001) surface and Ge(Ⅱ)-(001) surface. For the electronic structures, the different types of the Fe₂Ge (001) surfaces all show metallic characteristics, which are in agreement with the bulk counterpart. For the magnetism, the Ge atoms are ferromagnetic spin ordering in the bulk and Ge(Ⅱ)-(001) surface, while the Ge atoms are ferrimagnetic spin ordering in the first layer of the Ge(Ⅰ)-(001) surface. Moreover, the spin magnetic moment of the Ge atoms in the Ge(Ⅱ)-(001) surface are better than those of the bulk and Ge(Ⅰ)-(001) surface. These results are related to the hybridization between the Fe d and Ge p states, which were discussed by analyzing their density of states.

Key words: Fe₂Ge (001) surface, electronic structure, magnetic property, first-principle, density functional theory, spin polarizability

中图分类号:

陈聪, 岑伟富, 熊启杭, 吕林, 姚冰, 杨吟野. 六方Fe₂Ge合金块体及其(001)表面电子结构和磁性的第一性原理[J]. 人工晶体学报, 2022, 51(11): 1895-1902.

CHEN Cong, CEN Weifu, XIONG Qihang, LYU Lin, YAO Bing, YANG Yinye. First-Principle Study on Electronic Structure and Magnetic Properties of Bulk and Its (001) Surfaces of Hexagonal Fe₂Ge Alloy[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(11): 1895-1902.

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六方Fe₂Ge合金块体及其(001)表面电子结构和磁性的第一性原理

First-Principle Study on Electronic Structure and Magnetic Properties of Bulk and Its (001) Surfaces of Hexagonal Fe₂Ge Alloy

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