CrSbSe3 : A pseudo one-dimensional ferromagnetic semiconductor

Abstract

Low-dimensional magnetic materials have attracted much attention due to their novel properties and high potential for spintronic applications. In this work, we study the electronic structure and magnetic properties of the pseudo one-dimensional compound CrSbSe$_3$, using density functional calculations, superexchange model analyses, and Monte Carlo simulations. We find that CrSbSe$_3$ is a ferromagnetic (FM) semiconductor with a band gap of about 0.65 eV. The FM couplings within each zig-zag spin chain are due to the Cr-Se-Cr superexchange with the near-90$^\circ$ bonds, and the inter-chain FM couplings are one order of magnitude weaker. By inclusion of the spin-orbit coupling (SOC) effects, our calculations reproduce the experimental observation of the easy magnetization $a$ axis and the hard $b$ axis (the spin-chain direction), with the calculated moderate magnetic anisotropy of 0.19 meV/Cr. Moreover, we identify the nearly equal contributions from the single ion anisotropy of Cr, and from the exchange anisotropy due to the strong SOC of the heavy elements Sb and Se and their couplings with Cr. Using the parameters of the magnetic coupling and anisotropy from the above calculations, our Monte Carlo simulations yield the Curie temperature $T_{\rm{C}}$ of 108 K.