2008
DOI: 10.1021/ct700221w
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Structural and Electronic Properties of Selected Rutile and Anatase TiO2Surfaces:  An ab Initio Investigation

Abstract: Five low-index stoichiometric TiO2 rutile and anatase surfaces, i.e., rutile (110), (100), and (001) as well as anatase (101) and (100), have been investigated using different Hamiltonians with all-electron Gaussian basis sets, within a periodic approach. Full-relaxations of the aforementioned surfaces have been essentially carried out at the Hartree-Fock (HF) level, but selected surfaces were treated also using pure and hybrid Density Functional Theory (DFT) models. Mulliken charges, band structures, and tota… Show more

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Cited by 211 publications
(269 citation statements)
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“…Due to pseudopotentials, exchange-correlation approximation and methods used in calculations, lattice parameters can be slightly different from both experimental [28][29][30] and previous calculated values. [31][32][33][34] The comparison of these results, similar to some recent studies 35,36 comparatively including several different exchange-correlation functionals as well as pseudopotentials suggests that GGA calculations yield slightly better agreement with experimental data. Hence, using GGA approximation, the calculated lattice parameters a and c of rutile are 4.64 ͑4.59͒ and 2.98͑2.96͒ Å, respectively.…”
Section: Resultssupporting
confidence: 86%
“…Due to pseudopotentials, exchange-correlation approximation and methods used in calculations, lattice parameters can be slightly different from both experimental [28][29][30] and previous calculated values. [31][32][33][34] The comparison of these results, similar to some recent studies 35,36 comparatively including several different exchange-correlation functionals as well as pseudopotentials suggests that GGA calculations yield slightly better agreement with experimental data. Hence, using GGA approximation, the calculated lattice parameters a and c of rutile are 4.64 ͑4.59͒ and 2.98͑2.96͒ Å, respectively.…”
Section: Resultssupporting
confidence: 86%
“…The even-odd oscillations that appear for some surfaces, including rutile (110), 35,36,[38][39][40][41] are well reproduced in our calculations. This is seen in Fig.…”
Section: A Ideal Surfacessupporting
confidence: 71%
“…As a matter of fact, the TB results match most closely those obtained with hybrid functionals. 35,40,41 In this respect, the agreement for the anatase surfaces is especially impressive. But even apart from matching particular numbers, the most important result is that the relative ordering of surface energies, namely, E surf (110) < E surf (100) < E surf (001) for rutile, and E surf (101) < E surf (100) < E surf (001) for anatase, is perfectly reproduced.…”
Section: A Ideal Surfacesmentioning
confidence: 86%
“…4 we compare relative stabilities of stoichiometric and reconstructed slabs through their surface energies with varying number of Ti-layers. Surface energetics of the stoichiometric slab at the Hartree-Fock and at the standard DFT levels were reported to exhibit odd-even oscillations with the number of layers [34][35][36][37]. Our results show that the oscillation of both the stoichiometric and reduced surface energies with slab thickness settles down by the inclusion of U =5 (Fig.…”
mentioning
confidence: 51%