Importance of magnetic shape anisotropy in determining magnetic and electronic properties of monolayer VSi2P4.

ABSTRACT

Two-dimensional (2D) ferromagnets have been a fascinating subject of research, and magnetic anisotropy (MA) is indispensable for stabilizing the 2D magnetic order. Here, we investigate magnetic anisotropy energy (MAE), magnetic and electronic properties ofVSi2P4by using the generalized gradient approximation plusUapproach. For largeU, the magnetic shape anisotropy (MSA) energy has a more pronounced contribution to the MAE, which can overcome the magnetocrystalline anisotropy (MCA) energy to evince an easy-plane. For fixed out-of-plane MA, monolayerVSi2P4undergoes ferrovalley (FV), half-valley-metal (HVM), valley-polarized quantum anomalous Hall insulator (VQAHI), HVM and FV states with increasingU. However, for assumptive in-plane MA, there is no special quantum anomalous Hall (QAH) state and spontaneous valley polarization within consideredUrange. According to the MAE and electronic structure with fixed out-of-plane or in-plane MA, the intrinsic phase diagram shows common magnetic semiconductor, FV and VQAHI in monolayerVSi2P4. At representativeU = 3 eV widely used in references,VSi2P4can be regarded as a 2D-XYmagnet, not Ising-like 2D long-range order magnets predicted in previous works with only considering MCA energy. Our findings shed light on importance of MSA in determining magnetic and electronic properties of monolayerVSi2P4.