Robust intrinsic half-metallic ferromagnetism in stable 2D single-layer MnAsS4
Tengfei Hu1, Wenhui Wan1, Yanfeng Ge1
1State Key Laboratory of Metastable Materials Science and Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, People's Republic of China.
Abstract:
Two-dimensional (2D) intrinsic half-metallic materials are of great interest to explore the exciting physics and applications of nanoscale spintronic devices, but no such materials have been experimentally realized. Using first-principles calculations based on density-functional theory, we predicted that single-layer MnAsS4was a 2D intrinsic ferromagnetic (FM) half-metal. The half-metallic spin gap for single-layer MnAsS4is about 1.46 eV, and it has a large spin splitting of about 0.49 eV in the conduction band. Monte Carlo simulations predicted the Curie temperature (Tc) was about 740 K. Moreover, within the biaxial strain ranging from -5% to 5%, the FM half-metallic properties remain unchanged. Its ground-state with 100% spin-polarization ratio at Fermi level may be a promising candidate material for 2D spintronic applications.
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