Electronic and geometrical structure of rutile surfaces

Reinhardt, Peter; Heß, Bernd A.

doi:10.1103/physrevb.50.12015

Cited by 127 publications

(60 citation statements)

References 32 publications

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“…In Table I, a summary of the results from a selection of experimental and recent ab initio studies of the structural parameters of rutile and anatase is presented. Early HF, 57,58 PW-LDA, [59][60][61][62] and combined HF and DFT studies of rutile 63 yielded lattice parameters to within 2% of experiment. More recent studies that have taken advantage of improvements in the theoretical techniques and available computing power to perform calculations with improved treatments of exchange and correlation ͑DFT calculations based on the GGA͒ ͑Refs.…”

Section: Resultsmentioning

confidence: 99%

First-principles calculations of the phase stability ofTiO2

2002

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First-principles calculations of the crystal structures, bulk moduli, and relative stabilities of seven known and hypothetical TiO 2 polymorphs ͑anatase, rutile, columbite, baddeleyite, cotunnite, pyrite, and fluorite structures͒ have been carried out with the all-electron linear combination of atomic orbitals ͑LCAO͒ and pseudopotential planewave ͑PW͒ methods. The anatase versus rutile relative phase stability at 0 K and zero pressure has been investigated using high-quality basis sets and carefully controlled computational parameters. From the optimal crystal structures obtained with the Hartree-Fock theory at various pressures, the bulk modulus and phase transition pressures of various high-pressure polymorphs have been derived at the athermal limit. In most cases, the calculated unit cell data agree to within 2% of the corresponding experimental determination. Complete predicted structural data ͑unit cell constants and fractional atomic coordinates͒ are presented for the baddeleyite and pyrite forms. The calculated bulk moduli are within 10% of the most reliable experimental results. Both the all-electron LCAO and pseudopotential PW methods predict anatase to be more stable than rutile at 0 K and ambient pressure. The computed anatase-columbite, rutile-columbite, columbite-baddeleyite, and baddeleyite-cotunnite phase transitions appear in the same order as observed in experiments, and the transition pressures agree semiquantitatively with those measured. The pyrite and fluorite structures are predicted to be less stable than other polymorphs at pressures below 70 GPa in agreement with experiments. Finally, the elastic properties, compressibilities and phase transformations of the various polymorphs are discussed in terms of simple models based on the behavior of the constituent Ti-O polyhedra under compression.

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Section: Resultsmentioning

confidence: 99%

First-principles calculations of the phase stability ofTiO2

2002

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“…We note that a recent study using HF theory on a nine layer ͑100͒ slab found the displacement of the surface oxygen to be Ϫ0.39 Å in the ͓010͔ direction and 0.04 Å along the ͓100͔ direction. 25 In this study only the surface oxygen plane was relaxed. Repeating our relaxation ͑using the TVAE basis set͒ but fixing the positions of all the atoms except for the surface oxygen layer, we find similar displacements of Ϫ0.39 Å along the ͓010͔ direction and 0.06 Å in the ͓100͔ direction.…”

Section: Resultsmentioning

confidence: 99%

“…A number of studies of the relaxation of the (100)-(1 ϫ1) surface have been performed within the local-density approximation ͑LDA͒ to DFT using the plane-wave pseudopotential technique 12,24 ͑PW-LDA͒ and also within the HF approximation 25 using an all-electron local basis set formalism. The results of these calculations are, at best, in qualitative agreement.…”

Section: Introductionmentioning

confidence: 99%

Effects of exchange, correlation, and numerical approximations on the computed properties of the rutileTiO2(100) surface

1999

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We present fully converged, all-electron, ab initio calculations of the structural relaxation at the TiO 2 (100)-(1ϫ1) surface. The effects of electron exchange, correlation, and various numerical approximations are isolated and quantified. We find that the predicted relaxations are insensitive to the treatment of exchange and correlation, but do depend on numerical approximations. The results of previous ab initio calculations are discussed in the light of these findings. ͓S0163-1829͑99͒05003-1͔

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“…The first picture consists in the decomposition of the CuF 2 structure into stoichiometric one-dimensional CuF 2 chains formed by lineconnected CuF 4 units, the basal planes of the coordination octahedra. [28][29][30][31] These one-dimensional chains follow the Cu 1 -Cu 3 line in Fig. 1.…”

Section: The Cuf 2 Crystalmentioning

confidence: 98%

Magnetic coupling in the weak ferromagnetCuF2

et al. 1999

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CuF 2 is known to be an antiferromagnetic compound with a weak ferromagnetism due to the anisotropy of its monoclinic unit cell ͑Dzialoshinsky-Moriya mechanism͒. We investigate the magnetic ordering of this compound by means of ab initio periodic unrestricted Hartree-Fock calculations and by cluster calculations which employ state-of-the-art configuration interaction expansions and modern density functional theory techniques. The combined use of periodic and cluster models permits us to firmly establish that the antiferromagnetic order arises from the coupling of one-dimensional subunits which themselves exhibit a very small ferromagnetic coupling between Cu neighbor cations. This magnetic order could be anticipated from the close correspondence between CuF 2 and rutile crystal structures. ͓S0163-1829͑99͒15301-3͔

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Electronic and geometrical structure of rutile surfaces

Cited by 127 publications

References 32 publications

First-principles calculations of the phase stability ofTiO2

First-principles calculations of the phase stability ofTiO2

Effects of exchange, correlation, and numerical approximations on the computed properties of the rutileTiO2(100) surface

Magnetic coupling in the weak ferromagnetCuF2

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