Tunable electronic structure and magnetic coupling in strained two-dimensional semiconductor MnPSe3
Tunable electronic structure and magnetic coupling in strained two-dimensional semiconductor MnPSe3作者机构：Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology School of Science Tianjin University Tianjin 300354 China School of Electrical and Electronic Engineering Tianjin University of Technology Tianjin 300384 China Key Laboratory for Green Chemical Technology of the Ministry of Education School of Chemical Engineering and Technology Tianjin University Tianjin 300354 China
出 版 物：《Frontiers of physics》 (物理学前沿（英文版）)
年 卷 期：2018年第13卷第4期
页 面：167-174页
核心收录：
学科分类：07[理学] 070205[理学-凝聚态物理] 0703[理学-化学] 070301[理学-无机化学] 0704[理学-天文学] 0702[理学-物理学]
基 金：This work was supported by the National Natural Science Foundation of China （Grant Nos. 51671142 U1632152 and 51661145026） and the Key Project of Natural Sci- ence Foundation of Tianjin City （Grant No. 16JCZDJC37300）.
主 题：two-dimensional semiconductor MnPSe3 strain engineering electronic structure magnetic coupling
摘 要：The electronic structures and magnetic properties of strained monolayer MnPSe3 are investigated sys- tematically via first-principles calculations. It is found that the magnetic ground state of monolayer MnPSe3 can be significantly affected by biaxial strain engineering, while the semiconducting char- acteristics are well-preserved. Owing to the sensitivity of the magnetic coupling towards structural deformation, a biaxial tensile strain of approximately 13% can lead to an antiferromagnetic （AFM）- ferromagnetic （FM） transition. The strain-dependent magnetic stability is mainly attributed to the competition of the direct AFM interaction and indirect FM superexchange interaction between the two nearest-neighbor Mn atoms. In addition, we find that FM MnPSe3 is an intrinsic half semiconductor with large spin exchange splitting in the conduction bands, which is crucial for the spin-polarized carrier injection and detection. The sensitive interdependence among the external stimuli, electronic structure, and magnetic coupling makes monolayer MnPSe3 a promising candidate for spintronics.
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