Oxygen Vacancy Induced Ferromagnetism in V2O5-x

Abstract

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 x y -dominant band which then becomes spin-polarized due to intra-atomic exchange interaction, thereby giving rise to the half-metallic ferromagnetism.