Electronic structure and magnetic properties of CrSb$_2$ and FeSb$_2$ investigated via ab-initio calculations

TL;DR

This study uses ab-initio calculations to explore the electronic and magnetic properties of CrSb₂ and FeSb₂, highlighting the importance of magnetic structure and correlation effects for their behavior.

Contribution

It provides a detailed comparison of CrSb₂ and FeSb₂ electronic structures and emphasizes the role of correlation effects in their magnetic properties.

Findings

Correlation effects significantly influence magnetic properties.

Magnetic structure impacts the ground state of CrSb₂.

Results aid understanding of temperature-dependent transport and magnetic behavior.

Abstract

The electronic structure and magnetic properties of CrSb$_2$ have been investigated by ab-initio calculations with an emphasis on the role of the magnetic structure for the ground state. The influence of correlation effects has been investigated by performing fixed spin moment (FSM) calculations showing their important role for the electronic and magnetic properties. The details of the electronic structure of CrSb$_2$ are analyzed by a comparison with those of FeSb$_2$. The results obtained contribute in particular to the understanding of the temperature dependence of transport and magnetic behavior observed experimentally.