Bulk and surface half-metallicity: The case of D0{sub 3}-type Mn{sub 3}Ge
- School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074 (China)
Motivated by the experimental realization of D0{sub 22}-type Mn{sub 3}Ge (001) films [Kurt et al. Appl. Phys. Lett. 101, 132410 (2012)] and the structural stability of D0{sub 3}-type Heusler alloy Mn{sub 3}Ge [Zhang et al. J. Phys.: Condens. Matter 25, 206006 (2013)], we use the first-principles calculations based on the full potential linearized augmented plane-wave method to investigate the electronic and magnetic properties of D0{sub 3}-type Heusler alloy Mn{sub 3}Ge and its (001) surface. We show that bulk D0{sub 3}-Mn{sub 3}Ge is a half-metallic ferromagnet with the minority-spin energy gap of 0.52 eV and the magnetic moment of 1.00 μ{sub B} per formula unit. The bulk half-metallicity is preserved at the pure Mn-terminated (001) surface due to the large exchange split, but the MnGe-terminated (001) surface destroys the bulk half-metallicity. We also reveal that the surface stabilities are comparable between the D0{sub 3}-Mn{sub 3}Ge (001) and the experimental D0{sub 22}-Mn{sub 3}Ge (001), which indicates the feasibility to grow the Mn{sub 3}Ge (001) films with D0{sub 3} phase other than D0{sub 22} one. The surface half-metallicity and stability make D0{sub 3}-Mn{sub 3}Ge a promising candidate for spintronic applications.
- OSTI ID:
- 22275778
- Journal Information:
- Journal of Applied Physics, Vol. 115, Issue 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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