Ab initio study of charge order in Fe3O4

Article

关键词: VERWEY TRANSITION;    MAGNETITE;   

DOI  :  10.1103/PhysRevB.68.054415

来源: SCIE

【 摘 要 】

We present a self-interaction corrected local spin-density study of the electronic structure and possible charge order of magnetite Fe3O4. The issue of charge order in magnetite is explored in both cubic and orthorhombic structures, the latter being an approximation to the true, low-temperature, monoclinic structure. We find that the Verwey charge ordered phase is not the ground-state solution for this compound either in cubic or orthorhombic structure. We conclude that the structural distortions, more than localization/delocalization correlations, are responsible for the charge disproportionation in the low-temperature phase.

【 授权许可】

Free