{\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 V2O5−x (0<x<0.5). It is found that the introduction of oxygen vacancies would induce ferromagnetism in V2O5−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 dxy-dominant band which then becomes spin-polarized due to intra-atomic exchange interaction, thereby giving rise to the half-metallic ferromagnetism.
@article{arxiv.0802.1313,
title = {Oxygen Vacancy Induced Ferromagnetism in V$_2$O$_{5-x}$},
author = {Zhi Ren Xiao and Guang Yu Guo and Po Han Lee and Hua Shu Hsu and Jung Chun Andrew Huang},
journal= {arXiv preprint arXiv:0802.1313},
year = {2008}
}
Comments
To be published as a Letter in J. Phys. Soc. Japan