Electronic Structure and Magnetic Properties of the Bulk and (001) Surface of Heusler Alloy Mn2LiGe

Abstract

Abstract: Using first-principles calculations based on density-functional theory, this paper investigates the electronic structure and magnetic properties of the Heusler alloy Mn₂LiGe bulk and its (001) surfaces. The Mn₂LiGe bulk is demonstrated to be inverse Heusler alloy with space group of F43m and lattice constant of 5.87 Å. A direct band gap with a width of 1.1 eV near the Fermi surface of the spin-down channel is detected. The Mn₂LiGe bulk possesses stable half-metallic and magnetism in the lattice constant range of 5.55~6.33 Å. In addition, six different surface structures of Mn₂LiGe are constructed in this paper. The first layer atoms on the surface undergo different displacements, increasing the surface roughness. Due to surface effects, the magnetic properties of atoms on the surface are different compared to those in the bulk. Both the Mn^AMn^A and Mn^BMn^B surface structures have the highest magnetic moments, while the LiLi and the GeGe surface structures have the lowest magnetic moments. Electronic structure calculations show that the half-metallic band gap present in the bulk is destroyed in all six surface structures and the spin polarization is weakened in varying degrees. Only the LiLi surface structure maintains up to 99.9% of the surface spin polarization, making the surface an excellent prospect for applications in spintronic devices.

Key words: first-principles, Heusler alloy, surface, electronic structure, magnetic property, spin polarization

CLC Number:

O469

SUN Liang, ZHANG Yu, WANG Qun. Electronic Structure and Magnetic Properties of the Bulk and (001) Surface of Heusler Alloy Mn₂LiGe[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(8): 1378-1385.

References

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Electronic Structure and Magnetic Properties of the Bulk and (001) Surface of Heusler Alloy Mn₂LiGe

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