Electronic Structure and Magnetic Properties of Carbon-doped Mn3Ge

doi:10.19596/j.cnki.1001-246x.7968

Abstract

Abstract: Carbon doping in Mn₃Ge was studied with first-principles calculations. Firstly, geometry optimization was performed on crystal structure of Mn_3-xGeC_x. It was found that the most stable doping position of carbon is at the center of regular octahedron. We studied total magnetic moment of Mn_3-xGeC_x. The total magnetic moment decreases firstly and then increases as carbon concentration increasing. We found that the total magnetic moment of Mn₃GeC_0.4 is almost zero, in which complete magnetic compensation can be realized. In addition, magnetic properties of Mn₃GeC_0.4 multilayers were investigated. Crystal structure of Mn₃GeC_0.4 multilayers with total magnetic moment close to zero is shown. It provides references for practical application of Mn₃Ge.

Key words: Heusler alloy, Mn₃Ge, carbon doping, magnetism

CLC Number:

O469

ZHANG Xueying, FENG Lin. Electronic Structure and Magnetic Properties of Carbon-doped Mn₃Ge[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(6): 742-748.

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Electronic Structure and Magnetic Properties of Carbon-doped Mn₃Ge

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