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

Abstract

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

CLC Number:

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

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