2020/03/14 by Liqin Zhou, Zhiyun Tan, Dayu Yan +3
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #2D Materials and Applications #Advanced Condensed Matter Physics #Antiferromagnetism #Band gap #Chemistry #Combinatorics #Condensed matter physics #Crystal structure #Crystallography #Ferrimagnetism #Ferromagnetism #Magnetic field #Magnetization #Materials science #Mathematics #Phase transition #Physics #Quantum mechanics #Semimetal #Topological Materials and Phenomena #Topological insulator #Topology (electrical circuits) #Weyl semimetal #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.102.085114
published as Phys. Rev. B 102, 085114 (2020)
arxiv created 2020/03/14 · openalex created_date 2020/03/23 · openalex publication_date 2020/08/07 · arxiv updated 2020/08/12 · openalex updated_date 2026/08/05
Based on the first-principles calculations and theoretical analysis, we investigate the electronic structures, topological phase transition (TPT), and topological properties of the layered magnetic compound MnSb2Te4. We have synthesized a MnSb2Te4 sample and determined its crystal structure. It has a crystal similar to that of the magnetic topological insulator MnBi2Te4 but has Mn and Sb site mixing. For the ideal case without such site mixing, our calculation indicates MnSb2Te4 is antiferromagnetic (AFM), and there is no band inversion at \mathrm\ensuremathΓ. The band inversion can be realized by increasing the spin-orbit coupling (SOC) of Sb by more than 30%, and this results in a TPT from a trivial AFM insulator to an AFM topological insulator or an axion insulator. The compressive uniaxial strain can also drive a similar TPT if the interlayer distance is shortened by more than 5%. For the ferromagnetic (FM) case without Mn and Sb site mixing, it is a normal FM insulator. The band inversion can happen when SOC is enhanced by 10% or the interlayer distance is decreased by more than 1%. Thus, FM MnSb2Te4 can be tuned to be the simplest type-I Weyl semimetal with only one pair of Weyl nodes on the threefold rotational axis, which is different from the proposal that Mn and Sb site mixing can result in a ferrimagnetic state and a type-II Weyl semimetal state.