Using first-principles calculations, we determine the role of compressive and tensile uniaxial and equibiaxial strain on the structural, electronic, and magnetic properties of ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$. We find that compressive strain increases… Click to show full 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 ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$. We find that compressive strain increases the energy 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 ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$ films grown on different substrates.
               
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