Absence of quantum anomalous Hall state in transition-metal-doped : An ab initio study
Bei Deng, Feng Liu, and Junyi Zhu
Phys. Rev. B 96, 174404 (2017) - Published 6 November, 2017
The realization of insulating ferromagnetic states in topological insulator (TI) systems, with sufficiently high Curie temperatures () and large magnetically induced gaps, has been the key bottleneck towards the realization of the quantum anomalous Hall effect (QAHE). Despite the limited reports on or transition-metal (TM)-doped , there remains a lack of systematic studies on TMs, which may be potential candidates since the atomic sizes of TMs and that of Bi are similar. Here, we report a theoretical work that probes the magnetic behaviors of the TM-doped system. We discovered that among the TMs, Nb and Mo can create magnetic moments of 1.76 and in , respectively. While Mo yields a stable gapless antiferromagnetic ground state, Nb favors a strong ferromagnetic order, with the magnetic coupling strength () times of that induced by the traditional Cr impurity. Yet, we found that Nb is still unfavorable to support the QAH state in because of the reduced correlation in the band that gives a gapless character. This rationale is not only successful in interpreting why Nb, the strongest candidate among TMs for achieving ferromagnetism in , actually cannot lead to QAHE in the system even with the assistance of codoping but also is particularly important to fully understand the mechanism of acquisition of insulating ferromagnetic states inside TI. On the other hand, we discovered that Mo-doped favors strong antiferromagnetic states and may lead to superconducting states.


