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arXiv · 1909.13422

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

Darshana Wickramaratne·Noam Bernstein·I. I. Mazin
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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.

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Darshana Wickramaratne, Noam Bernstein, I. I. Mazin. 2019-09-30. Impact of biaxial and uniaxial strain on V$_2$O$_3$. https://doi.org/10.1103/physrevb.100.205204

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