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… 
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Structural Aspects of Anatase to Rutile Phase Transition in Titanium Dioxide Powders Elucidated by the Rietveld Method
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Bandgap studies on anatase titanium dioxide nanoparticles
Review of the anatase to rutile phase transformation
Titanium dioxide, TiO2, is an important photocatalytic material that exists as two main polymorphs, anatase and rutile. The presence of either or both of these phases impacts on the photocatalytic