Journal of Synthetic Crystals, Volume. 51, Issue 11, 1895(2022)
First-Principle Study on Electronic Structure and Magnetic Properties of Bulk and Its (001) Surfaces of Hexagonal Fe2Ge Alloy
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.
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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
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Received: Jul. 18, 2022
Accepted: --
Published Online: Jan. 3, 2023
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CSTR:32186.14.