Intrinsic ferromagnetic and antiferromagnetic axion insulators in van der Waals materials Mn\emph{X}$_{2}$\emph{B}$_{2}$\emph{T}$_{6}$ family

Abstract: The MnBi${2}$Te${4}$ family has attracted significant attention due to its rich topological states such as the quantum anomalous Hall (QAH) insulator state, the axion insulator state, and the magnetic Weyl semimetal state. Nevertheless, the intrinsic antiferromagnetic (AFM) interlayer coupling in MnBi${2}$Te${4}$ partly hinders the realization of "high-temperature" QAH effect. Here, by using first-principles electronic structure calculations, we design a new class of materials Mn\emph{X}${2}$\emph{B}${2}$\emph{T}${6}$ (\emph{X}=Ge, Sn, or Pb; \emph{B}=Sb or Bi; \emph{T}=Se or Te) based on the \emph{X}${2}$\emph{B}${2}$\emph{T}${5}$ structures rather than the Bi${2}$Te${3}$ family. We find that each septuple-layer Mn\emph{B}${2}$\emph{T}${4}$ is sandwiched by two [\emph{X}\emph{T}] layers, which may turn the AFM interlayer coupling into a ferromagnetic (FM) coupling. The calculations specifically demonstrate that \emph{MnGe}${2}$\emph{Sb}${2}$\emph{Te}${6}$, \emph{MnGe}${2}$\emph{Bi}${2}$\emph{Te}${6}$, and \emph{MnPb}${2}$\emph{Bi}${2}$\emph{Te}${6}$ are FM axion insulators, while MnGe${2}$Sb${2}$Se${6}$, MnGe${2}$Bi${2}$Se${6}$, MnSn${2}$Sb${2}$Te${6}$, and MnSn${2}$Bi${2}$Te${6}$ are A-type AFM axion insulators. These seven materials all have an out-of-plane easy axis of magnetization. The Mn\emph{X}${2}$\emph{B}${2}$\emph{T}${6}$ family thus offers a promising platform beyond the MnBi${2}$Te${4}$ family for the realization of quantized magnetoelectric effect and "high-temperature" QAH effect in future experiments.