CrSbSe3: a pseudo one-dimensional ferromagnetic semiconductor

TL;DR

This study investigates CrSbSe3, a pseudo one-dimensional ferromagnetic semiconductor, revealing its electronic structure, magnetic properties, and Curie temperature through computational methods, highlighting its potential for spintronic applications.

Contribution

It provides a comprehensive analysis of CrSbSe3's magnetic and electronic properties, including the effects of spin-orbit coupling and anisotropy, which were not previously detailed.

Findings

CrSbSe3 is a ferromagnetic semiconductor with a 0.65 eV band gap.

The Curie temperature is estimated at 108 K.

Magnetic anisotropy is influenced by spin-orbit coupling and contributions from Cr, Sb, and Se.

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.