摘要
Two-dimensional van der Waals magnetic materials are of great current interest for their promising applications in spintronics.Using density functional theory calculations in combination with the maximally localized Wannier functions method and the magnetic anisotropy analyses,we study the electronic and magnetic properties of MnPSe_(3)monolayer.Our results show that it is a charge transfer antiferromagnetic(AF)insulator.For this Mn^(2)+3d^(5)system,although it seems straightforward to explain the AF ground state using the direct exchange,we find that the nearly 90oMn-Se-Mn charge transfer type superexchange plays a dominant role in stabilizing the AF ground state.Moreover,our results indicate that,although the shape anisotropy favors an out-of-plane spin orientation,the spin-orbit coupling(SOC)leads to the experimentally observed in-plane spin orientation.We prove that the actual dominant contribution to the magnetic anisotropy comes from the second-order perturbation of the SOC,by analyzing its distribution over the reciprocal space.Using the AF exchange and anisotropy parameters obtained from our calculations,our Monte Carlo simulations give the Néel temperature T_(N)=47 K for MnPSe_(3)monolayer,which agrees with the experimental 40 K.Furthermore,our calculations show that under a uniaxial tensile(compressive)strain,Néel vector would be parallel(perpendicular)to the strain direction,which well reproduces the recent experiments.We also predict that T_(N)would be increased by a compressive strain.
作者
王光宇
杨柯
马曜峥行
刘禄
芦地
周宇轩
吴骅
Guangyu Wang;Ke Yang;Yaozhenghang Ma;Lu Liu;Di Lu;Yuxuan Zhou;Hua Wu(Laboratory for Computational Physical Sciences(MOE),State Key Laboratory of Surface Physics,and Department of Physics,Fudan University,Shanghai 200433,China;Shanghai Qi Zhi Institute,Shanghai 200232,China;College of Science,University of Shanghai for Science and Technology,Shanghai 200093,China;Collaborative Innovation Center of Advanced Microstructures,Nanjing 210093,China)
基金
supported by the National Natural Science Foundation of China(Grant Nos.12174062,12241402,and 12104307)。