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Based on the first-principles calculations and theoretical analysis, weinvestigate the electronic structures, topological phase transition (TPT) andtopological properties of layered magnetic compound MnSb2Te4. It has thesimilar crystal and magnetic structure as the magnetic topological insulatorMnBi2Te4. We find that when the spin-orbit coupling (SOC) is considered, theband structure of MnSb2Te4 in antiferromagnetic (AFM) state has no bandinversion at {\Gamma}. This is due to the SOC strength of Sb is less than thatof Bi. The band inversion can be realized by increasing the SOC of Sb by 0.3times, which drives MnSb2Te4 from a trivial AFM insulator to an AFM topologicalinsulator (TI) or axion insulator. Uniaxial compressive strain along the layerstacking direction is another way to control the band inversion. The interlayerdistance shorten by 5% is needed to drive the similar TPT. For theferromagnetic (FM) MnSb2Te4 with experimental crystal structure, it is a normalFM insulator. The band inversion can happen when SOC is enhanced by 0.1 timesor the interlayer distance is decreased by more than 1%. Thus, FM MnSb2Te4 canbe tuned to be the simplest type-I Weyl semimetal with only one pair of Weylnodes on the three-fold rotational axis. These two Weyl nodes are projectedonto (1-10) surface with one Fermi arc connecting them.

Topological phase transition in layered magnetic compound MnSb2Te4: Spin-orbit coupling and interlayer coupling dependeces