Dirac-cone-like electronic states on nematic antiferromagnetic FeSe and FeTe

Abstract

We investigate the Dirac-cone-like (DCL) topological electronic properties of nematic-like antiferromagnetic (AFM) states of monolayer FeSe and FeTe designed artificially through first-principles calculations and Wannier-function-based tight-binding (WFTB) method. Our calculations reveal most of them have a pair of DCL bands on the Γ–X line in the Brillouin zone (BZ) near the Fermi level and open a gap of about 20 meV in the absence and presence of spin–orbit coupling (SOC), respectively, similar to the lowest-energy pair-checkerboard AFM FeSe. We further confirm that they are weak topological insulators based on nonzero Z 2 and fragile surface states, which are calculated by the WFTB method. For FeSe and FeTe in pair-checkerboard AFM states, we find that the in-plane compression strain in a certain range can give rise to another pair of DCL bands located on the Γ–X′ line in the BZ. In addition, the magnetic moments, energies, and Fe–Se/Te distances for various nematic-like AFM configurations are presented. These calculations the combining effect of magnetism and topology in a single material and the understanding of the superconducting phenomena in iron-based FeSe and FeTe.