Electronic and magnetic properties of FeSe${}_{0.5}$Te${}_{0.5}$ : A first-principles study

Abstract

The atomic structures, electronic band structures and magnetic properties of monolayer FeSe and FeSe${}_{0.5}$Te${}_{0.5}$ of different configurations have been systematically investigated via first-principles calculations with the inclusion of spin-orbit coupling (SOC). Three different antiferromagnetic (AFM) orders, including checkerboard order, collinear order and pair-checkerboard order, as well as paramagnetic state have been explored. In monolayer FeSe, collinear AFM order is found to be the most stable order, in accordance with previous investigations. Substituting half Se atoms with Te atoms, the pair-checkerboard AFM order is the ground-state magnetic order in FeSe${}_{0.5}$Te${}_{0.5}$. Both AFM-ordered FeSe and FeSe${}_{0.5}$Te${}_{0.5}$ have Dirac-cone-like band structures. SOC has a great influence on the band structures at the Dirac cone. The direction of the magnetic moments (in-plane or out-of-plane) directly determines whether the Dirac cone could be opened by SOC, and the gap values also relate to the specific magnetic structure. Although SOC is stronger in FeSe${}_{0.5}$Te${}_{0.5}$, the SOC-induced band gaps are either only slightly enlarged or even much shrunk compared with those gaps in FeSe. Due to the symmetry breaking brought by Te-substitution, the band structures of FeSe${}_{0.5}$Te${}_{0.5}$ have a new feature of combined Rashba-Dresselhaus splitting. Our results have provided a comprehensive study on the magnetic property of FeSe${}_{0.5}$Te${}_{0.5}$, which may help to understand the relation between magnetism and the superconductivity in the high-Tc monolayer superconductor.

19 Pages, 7 figures