Oxygen Vacancy Induced Ferromagnetism in V${}_2$O${}_{5-x}$

Abstract

{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V${}_2$O${}_{5-x}$ ($0<x<0.5$). It is found that the introduction of oxygen vacancies would induce ferromagnetism in V${}_2$O${}_{5-x}$ with the magnetization being proportional to the O vacancy concentration $x$. The calculated electronic structure reveals that the valence electrons released by the introduction of oxygen vacancies would occupy mainly the neighboring V $d_{xy}$-dominant band which then becomes spin-polarized due to intra-atomic exchange interaction, thereby giving rise to the half-metallic ferromagnetism.

To be published as a Letter in J. Phys. Soc. Japan