Investigation of charge and magnetic states of Fe atom doped rutile TiO2

The structural and magnetic properties of Fe doped rutile TiO2 is calculated using density function theory. In order to study the different charge states of Fe, and their role in the magnetic properties as well, the various configurations of Fe are considered. Moreover, the effect of oxygen vacancy on electronic structure of each configuration is investigated. The results corresponding to the density of state energy in the configuration of interstitial Fe with oxygen vacancy show that the charge state of Fe is 2+. Furthermore, by changing the distance between vacancy oxygen and substantial Fe at Ti site, the effect of crystalline structures on other possible charge states of Fe are discussed. In order to shed light on charge states of Fe by its location on lattice, the hyperfine parameters of isomer shift and quadrupole splitting are calculated, and the results are compared with available experimental Mössbauer results for Fe2+ and Fe3+ charge states.