Defect energetics and magnetic properties of 3d-transition-metal-doped topological crystalline insulator SnTe

作     者：Na Wang JianFeng Wang Chen Si Bing-Lin Gu WenHui Duan 

作者机构：Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics Tsinghua University School of Materials Science and Engineering Beihang University Institute for Advanced Study Tsinghua University Collaborative Innovation Center of Quantum Matter Tsinghua University 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学：物理学、力学、天文学（英文版）)

年 卷 期：2016年第59卷第8期

页      面：16-21页

核心收录：

学科分类：0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

基　　金：supported by the National Key Research and Development Program,the National Natural Science Foundation of China(Grant Nos.11334006 and 11504015) the Open Research Fund Program of the State Key Laboratory of Low-dimensional Quantum Physics(Grant No.KF201508) 

主　　题：topological crystalline insulator transition metal doping SnTe defect formation energy magnetic moment 

摘      要：The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect energetics and magnetic properties of 3d transition-metal(TM)-doped SnTe. We find that the doped TM atoms prefer to stay in the neutral states and have comparatively high formation energies, suggesting that the uniform TMdoping in SnTe with a higher concentration will be difficult unless clustering. In the dilute doping regime, all the magnetic TMatoms are in the high-spin states, indicating that the spin splitting energy of 3d TM is stronger than the crystal splitting energy of the SnTe ligand. Importantly, Mn-doped SnTe has relatively low defect formation energy, largest local magnetic moment, and no defect levels in the bulk gap, suggesting that Mn is a promising magnetic dopant to realize the magnetic order for the theoretically-proposed large-Chern-number quantum anomalous Hall effect(QAHE) in SnTe.