Ab initio study of phase stability in doped TiO2

  title={Ab initio study of phase stability in doped TiO2},
  author={Dorian A. H. Hanaor and M Hussein N Assadi and Sean Li and Aibing Yu and Charles C. Sorrell},
  journal={Computational Mechanics},
Ab initio density functional theory calculations of the relative stability of the anatase and rutile polymorphs of TiO2 were carried out using all-electron atomic orbitals methods with local density approximation. The rutile phase exhibited a moderate margin of stability of ~ 3 meV relative to the anatase phase in pristine material. From computational analysis of the formation energies of Si, Al, Fe and F dopants of various charge states across different Fermi level energies in anatase and in… Expand
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