Robust intrinsic half-metallic ferromagnetism in stable 2D single-layer MnAsS4

Tengfei Hu; Wenhui Wan; Yanfeng Ge; Yong Liu

doi:10.1088/1361-648X/ab95cc

Robust intrinsic half-metallic ferromagnetism in stable 2D single-layer MnAsS₄

J Phys Condens Matter. 2020 Jun 19;32(38). doi: 10.1088/1361-648X/ab95cc.

Authors

Tengfei Hu¹, Wenhui Wan¹, Yanfeng Ge¹, Yong Liu¹

Affiliation

¹ State 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.

PMID: 32443002
DOI: 10.1088/1361-648X/ab95cc

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 (T_c) 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.

Keywords: 2D materials; ferromagnetism; first-principles; half-metal.