First-Principles Study of the Effect of Native Defects on Spin Polarization and Exchange Coupling Interaction in...

We use first-principles calculations to investigate the mechanism of the effect of native defects on the spin polarization and exchange coupling interaction in the V₃O₄ semimetal material. Our results reveal that, in contrast to other neutral defects, V vacancy defects in V₃O₄ at A/B sites are in favor of higher spin polarization degrees and lower defect formation energies. Compared to ideal V₃O₄, the V vacancy defects at A/B sites cause slightly lower spin polarization degrees but much higher exchange coupling interactions. Our results suggest an effective route to mediate the spin polarization and exchange coupling by defect engineering, which promotes the applications of the V₃O₄ semimetal material in spintronics.