San José State University

Maximally Localized Wannier Function of Fe3O4; an Ab Initio Study

Magnetite has many remarkable physics properties are not well understood. Among these are the metal-insulator transition at the Verwey Temperature (123K) and a spin-glass-like transition at 247K. To better understand these properties, we calculate a set of maximally localized Wannier functions. We start from a rst principles DFT+U band structure calculation and then perform a transformation of the Bloch orbitals to obtain maximally localized Wannier functions. We then perform a disentanglement procedure for the t2g orbitals located on the B sublattice which contain the “extra” spin-polarized 3d electrons that are mainlyresponsible for the conducting state of magnetite above TV.

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