Theoretical analysis of the structures of titanium dioxide crystals

Fahmi, Adil; Minot, Christian; Silvi, Bernard; Causa, Mariella

doi:10.1103/physrevb.47.11717

Cited by 246 publications

(142 citation statements)

References 29 publications

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“…The calculated lattice constants for pure TiO 2 supercell are a = b = 7.601Å and c = 9.703Å, consistent with previous calculations, validating the application of our models and calculational method. In spite of the fact that the structural parameters are slightly overestimated (the experimental parameters are a = b = 7.570Å and c = 9.514Å) [35] due to the well-known drawback of DFT, the results for electronic properties are not affected. In comparison to pure TiO 2 , the doped case shows a slightly extended in-plane lattice constant after the substitution of O by F, which is attributed to the larger ionic radius of F. As a result, the Ti-F bonds (bond 1 and bond 2) are longer that the Ti-O bonds ( Table 2), suggesting that the Ti-F bonds have a weaker covalency than the Ti-O.…”

Section: Resultsmentioning

confidence: 97%

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO₂

Chen

Liu

et al. 2015

Materials Science-Poland

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Chemical doping represents one of the most effective ways in engineering electronic structures of anatase TiO 2 for practical applications. Here, we investigate formation energies, geometrical structures, and electronic properties of Si-, F-doped and Si/F co-doped anatase TiO 2 by using spin-polarized density functional theory calculation. We find that the co-doped TiO 2 is thermodynamically more favorable than the Si-and F-doped TiO 2 . Structural analysis shows that atomic impurity varies crystal constants slightly. Moreover, all the three doped systems show a pronounced narrowing of band gap by 0.33 eV for the F-doped TiO 2 , 0.17 eV for the Si-doped TiO 2 , and 0.28 eV for the Si/F-co-doped TiO 2 , which could account for the experimentally observed redshift of optical absorption edge. Our calculations suggest that the Si/F-co-doping represents an effective way in tailoring electronic structure and optical properties of anatase TiO 2 .

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Section: Resultsmentioning

confidence: 97%

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO₂

Chen

Liu

et al. 2015

Materials Science-Poland

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“…The increased U also drives 2θ away from 90 • and towards 120 • , which as noted in Ref. [74] is its optimal value from the point of view of the planar threefold coordination of the O atoms; that is, the importance of the O atoms to the bonding increases with U .…”

Section: Atomistic Structurementioning

confidence: 92%

“…(12)- (14) are given in Ref. [74]. Figure 4 shows the calculated values of the parameters d ap , d eq , and 2θ as a function of U using PBE + U , and non-selfconsistent EXX and RPA + EXX total energies.…”

Section: Atomistic Structurementioning

confidence: 99%

“…[66,69,72,74,[78][79][80][81][82][83]. Approaches using LDA or GGA XC functionals invariably determine anatase to have a lower total energy than rutile [66,69,80].…”

Section: Relative Stability Of Rutile and Anatase Phasesmentioning

confidence: 99%

“…The structure of rutile TiO 2 is fully specified by the lattice parameters a and c and a dimensionless internal parameter u. Equivalently the structure may be described [74] in terms of distorted TiO 6 octahedra characterized by apical and equatorial bond lengths (d ap and d eq ) and an angle θ , where 2θ is the smallest Ti-O-Ti angle in a given OTi 3 planar unit. The two parameter sets are related through …”

Section: Atomistic Structurementioning

confidence: 99%

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Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO

Patrick

Thygesen

2016

Phys. Rev. B

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In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transition metal compounds ZnS, TiO 2 , and NiO. We find that the RPA lattice constants are essentially independent of U , despite large changes in the underlying electronic structure. We further demonstrate that the non-selfconsistent RPA total energies of these materials have minima at nonzero U . Our RPA calculations find the rutile phase of TiO 2 to be more stable than anatase independent of U , a result which is consistent with experiments and qualitatively different from that found from calculations employing U -corrected (semi)local functionals. However we also find that the +U term cannot be used to correct the RPA's poor description of the heat of formation of NiO.

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Electronic and geometrical structure of bulk rutile studied with Hartree-Fock and density functional methods

Reinhardt

Heß

Causa³

1996

Int. J. Quantum Chem.

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=We present electronic and structural parameters for bulk rutile (TiO,) determined by means of different theoretical methods, namely, the periodic Hartree-Fock approach, subsequent post-Hartree-Fock density functional correlation correction, and a linearcombination-of-atomic-orbitals approach based entirely on density functionals. Differences between the use of effective core potentials, a frozen-core ireatment, and all-electron calculations are investigated. 0 1996 John Wiley & Sons, Inc.

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Theoretical analysis of the structures of titanium dioxide crystals

Cited by 246 publications

References 29 publications

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO₂

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO₂

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO

Electronic and geometrical structure of bulk rutile studied with Hartree-Fock and density functional methods

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Theoretical analysis of the structures of titanium dioxide crystals

Cited by 246 publications

References 29 publications

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO2

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO2

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO

Electronic and geometrical structure of bulk rutile studied with Hartree-Fock and density functional methods

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First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO₂

First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO₂