MnSb_GaSb异质结半金属性的第一性原理研究.docVIP

  Interfacial half-metallicity of the MnSb/GaSb heterojunction: A first-principles study# 5 10 15 20 25 30 35 Liu Na, Gao Guoying, Yao Kailun** (School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China) Abstract: Motivated by growing zinc-blende half-metallic MnSb films for the first time by molecular beam epitaxy experimentally [Aldous et al., Phys. Rev. B 85, 060403(R) (2012)], using the first-principles approach based on density functional theory, we investigate the electronic structure and half-metallicity at the (001) and (111) interfaces of zinc-blende MnSb with semiconductor GaSb heterojunction. The calculated interfacial adhesion energies reveal that the (111)-Mn-Sb configuration is the most stable structure among the four studied configurations of MnSb/GaSb (001) and (111) interfaces, while the (001)-Sb-Ga configuration is the least favorable one. Moreover, the density of states projected on the interface atoms indicate that the four studied interfacial configurations exhibit robust or nearly half-metallicity, and the interface effects are not harmful for their half-metallicity, which makes zinc-blende MnSb a promising candidate for spin injection into semiconductor GaSb. Key words: Half-metallicity; Interface; First-principles Calculations 0 Introduction For the past decades, half-metal (HM) ferromagnets, which exhibit metallicity in one spin channel, while there is a band gap around the Fermi level in the other spin channel, have attracted significant interest and have been considered as potential candidates for efficient injection of spin-polarized electrons into semiconductors. Many HM ferromagnets have been found, e.g., Heusler alloys NiMnSb and Co2FeSi, [1,2] perovskite compounds La0.7Sr0.3MnO3 and Sr2FeMoO6, [3,4] rutile-type chromium dioxide CrO2, [5] and spinel magnetite Fe3O4. [6] Especially, in 2000, Akilaga et al. [7] reported that CrAs film in the metastable zinc-blende (ZB) crystal structure can be grown on a