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

TL;DR

This study predicts new van der Waals materials with intrinsic magnetic topological states, including ferromagnetic and antiferromagnetic axion insulators, using first-principles calculations, expanding the possibilities for high-temperature quantum anomalous Hall effects.

Contribution

The paper introduces a new class of Mn-based van der Waals materials with tunable magnetic and topological properties, beyond the existing MnBi2Te4 family, through first-principles design and analysis.

Findings

Identification of FM axion insulators in MnGe2Sb2Te6, MnGe2Bi2Te6, MnPb2Bi2Te6

Identification of A-type AFM axion insulators in MnGe2Sb2Se6, MnGe2Bi2Se6, MnSn2Sb2Te6, MnSn2Bi2Te6

All materials have out-of-plane magnetization easy axis

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.