Effect on Electron Structure and Magneto-Optic Property of Heavy W-Doped Anatase TiO2

The spin or nonspin state of electrons in W-doped anatase TiO2 is very difficult to judge experimentally because of characterization method limitations. Hence, the effect on the microscopic mechanism underlying the visible-light effect of W-doped anatase TiO2 through the consideration of electronic spin or no-spin states is still unknown. To solve this problem, we establish supercell models of W-doped anatase TiO2 at different concentrations, followed by geometry optimization and energy calculation based on the first-principle planewave norm conserving pseudo-potential method of the density functional theory. Calculation results showed that under the condition of nonspin the doping concentration of W becomes heavier, the formation energy becomes greater, and doping becomes more difficult. Meanwhile, the total energy increases, the covalent weakens and ionic bonds strengthens, the stability of the W-doped anatase TiO2 decreases, the band gap increases, and the blue-shift becomes more significant with the increase of W doping concentration. However, under the condition of spin, after the band gap correction by the GGA+U method, it is found that the semimetal diluted magnetic semiconductors can be formed by heavy W-doped anatase TiO2. Especially, a conduction electron polarizability of as high as near 100% has been found for the first time in high concentration W-doped anatase TiO2. It will be able to be a promising new type of dilute magnetic semiconductor. And the heavy W-doped anatase TiO2 make the band gap becomes narrower and absorption spectrum red-shift.

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