Impact of biaxial and uniaxial strain on V$_2$O$_3$

TL;DR

This study uses first-principles calculations to explore how biaxial and uniaxial strains affect the structural, electronic, and magnetic properties of V$_2$O$_3$, explaining shifts in its metal-insulator transition.

Contribution

It provides a microscopic understanding of how strain influences phase transitions in V$_2$O$_3$, linking structural changes to electronic and magnetic behavior.

Findings

Compressive strain raises the energy barrier for the phase transition.

Strain alters V-V bond lengths, affecting magnetic ordering.

Results explain experimental shifts in transition temperature.

Abstract

Using first-principles calculations we determine the role of compressive and tensile uniaxial and equibiaxial strain on the structural, electronic and magnetic properties of V$_2$O$_3$. We find that compressive strain increases the energy cost to transition from the high-temperature paramagnetic metallic phase to the low-temperature antiferromagnetic insulating phase. This shift in the energy difference can be explained by changes in the V-V bond lengths that are antiferromagnetically aligned in the low temperature structure. The insights that we have obtained provide a microscopic explanation for the shifts in the metal-insulator transition temperature that have been observed in experiments of V$_2$O$_3$ films grown on different substrates.