H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile

Swope, R. Jeffrey; Smyth, Joseph R.; Larson, A. C.

doi:10.2138/am-1995-5-604

Cited by 144 publications

(87 citation statements)

References 11 publications

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“…In a preliminary step, the effect of Fock exchange on the quantitative prediction of the band gap of TiO 2 systems was investigated and, in order not to mix different effects, the experimental crystal structure 60,61 for rutile and anatase TiO 2 bulk polymorphs was employed.…”

Section: Defining the Pbex Functionalmentioning

confidence: 99%

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO₂polymorphs

Lamiel-García

Lee

et al. 2016

Phys. Chem. Chem. Phys.

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Abstract.-Conventional density functionals with either the local density approximation (LDA) or generalized gradient approximation (GGA) form of the exchange-correlation potential fail to describe the electronic structure of a large number of metal oxides. Both, LDA and GGA grossly underestimate the band gap of these materials which severely affects the description of oxygen vacancy point defect states in reduced samples. To find a pragmatic approach to simultaneously and accurately describe the atomic and electronic structure of TiO 2 most common polymorphs, we explore the effect of the percentage of exact, non-local, Fock exchange on the electronic structure of stoichiometric rutile and anatase. From these results, a modified hybrid functional is proposed to properly describe the atomic structure, formation enthalpy and electronic structure of rutile and anatase and, at the same time, results for reduced samples are also in good agreement with available experimental results. The present approach can be safely used to accurately describe numerous TiO 2 based materials containing defects or realistic nanoparticles for which the large unit cells required or system sizes hinder the use of GW related techniques.

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Section: Defining the Pbex Functionalmentioning

confidence: 99%

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO₂polymorphs

Lamiel-García

Lee

et al. 2016

Phys. Chem. Chem. Phys.

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“…This twin may occur as a simple twin or repeated: triple or cyclic (Fig. 2) Swope et al, 1995). In case of a cyclic twin (Fig.…”

Section: The Elbow Twins In Cassiterite and Rutilementioning

confidence: 99%

Structural rationale for the occurrence of the elbow twins in cassiterite and rutile

Nespolo

Souvignier

2015

Journal of Mineralogical and Petrological Sciences

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Elbow twins are a distinct feature of cassiterite and rutile. Their occurrence is justified by the reticular theory of twinning because of the existence of a common sublattice -the twin lattice -formed by the overlap of a large fraction of the lattice nodes of the individuals. Yet, the atomic basis for the existence of twins falls outside the possibilities of the reticular theory. We present here the analysis of the pseudo-eigensymmetry of the crystallographic orbits building the structure of the elbow twins and show that their occurrence is justified by the complete restoration of the structure near the composition surface, with a deviation of less than 0.7 Å.

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“…The bending of the O-H-O linkage to 166°being thought to yield a dramatic increase in the OH stretch frequency. 14,17 First principles simulations based on density functional theory are now sufficiently reliable and accurate that they can be used to predict intercalation sites for H in rutile. In the current study such calculations are used to determine the structures adopted on H-insertion in both pure rutile and that doped with 3-valent-ions.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of H intercalation in rutileTiO2

2004

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The geometry of hydrogen intercalation sites in rutile TiO 2 has been studied using first principles calculations. A new intercalation site is predicted which is consistent with all current experimental data. The apparent contradiction between spectroscopic, diffraction and magnetic resonance data are resolved by taking into account the strong local distortions of the structure induced by localization of donated charge. In particular the predicted OH vibrational frequency is in excellent agreement with that measured. A similar local geometry is predicted in the presence of 3+ counter ions but with a preferential site occupancy which is consistent with the local symmetry implied by spectroscopic measurements of aluminium substituted titania. The local distortions of the structure are shown to result in preferential ordering of the hydrogen ions in layers over a wide range of intercalation concentrations and the consequences of this ordering for electrochemical insertion of hydrogen are discussed.

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H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile

Cited by 144 publications

References 11 publications

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO₂polymorphs

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO₂polymorphs

Structural rationale for the occurrence of the elbow twins in cassiterite and rutile

First-principles study of H intercalation in rutileTiO2

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H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile

Cited by 144 publications

References 11 publications

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2polymorphs

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2polymorphs

Structural rationale for the occurrence of the elbow twins in cassiterite and rutile

First-principles study of H intercalation in rutileTiO2

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Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO₂polymorphs

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO₂polymorphs