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Catti, M.; Valerio, G.; Dovesi, Roberto; Causa, Mariella

doi:10.1103/physrevb.49.14179

Cited by 182 publications

(91 citation statements)

References 31 publications

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“…At the Hartree-Fock level, the lattice constant is in good agreement with experiment for MgO [11,12,14,15,16], whereas there is a deviation of 0.05 A in the case of CaO [13]. It is interesting, therefore, to study the influence of correlation effects on lattice constants.…”

Section: Lattice Constantssupporting

confidence: 66%

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Correlation effects in MgO and CaO: Cohesive energies and lattice constants

1996

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A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum chemical methods for evaluating individual increments, we obtain ∼ 80% of the difference between the experimental and Hartree-Fock cohesive energies. Lattice constants corrected for correlation effects deviate by less than 1% from experimental values, in the case of MgO and CaO. accepted by Phys. Rev. B 0

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Section: Lattice Constantssupporting

confidence: 66%

“…In addition, we show how correlations affect the lattice constants of MgO and CaO. For these systems, several calculations have been performed at the HF level with the CRYSTAL code [11,12,13,14,15,16] as well as with inclusion of correlations using DFT [12,14,15,17].…”

Section: Introductionmentioning

confidence: 99%

Correlation effects in MgO and CaO: Cohesive energies and lattice constants

1996

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“…This is a clear artifact arising from the rather extended character of the oxygen basis set. Using a rather more contracted basis 46 the charge distribution is much more reasonable and close to those obtained in a periodic B3LYP calculation for the bulk using the same basis and the CRYSTAL code. The calculated charges on Al and O-ϩ2.1 and Ϫ1.4, approximately-are still quite far from the full ionic limit.…”

Section: The Embedded-cluster Model Approach Description Of the mentioning

confidence: 61%

Interaction of Pd withα−Al2O3(0001):

et al. 2002

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The Pd/␣-Al 2 O 3 (0001) interface at low Pd coverage has been studied by a variety of theoretical methods and models at this metal-oxide interface. All results are consistent and predict a noticeable interaction dominated by the metal polarization in response to the presence of the substrate. A significant contribution of the charge transfer from the transition metal to the surface is also observed. The periodic fully relaxed calculations show that the most favorable adsorption site for the interaction of Pd with corundum involves the anionic surface sites, in particular the on-top oxygen site. It is also shown that adsorption of Pd atoms on the surface induces a significant relaxation of the aluminum oxide substrate, especially for the outermost aluminum layer. The small differences observed in the adsorption energies near the oxygen atoms suggest a high mobility of Pd atoms on the surface.

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“…The basis sets used were taken from a previous study of bulk ␣-Cr 2 O 3 . 13 The oxygen basis set, denoted as 8-411 G *, 14 was based on an earlier study of Al 2 O 3 , 15 with the exponents of the 4sp shell and polarization function reoptimized to minimize the energy of crystalline Cr 2 O 3 . Chromium was represented by an 8-6-411 G contraction with two d-type 41 G shells variationally optimized to an isolated Cr 3ϩ ion.…”

Section: Methodsmentioning

confidence: 99%

Structure of the α-Cr2O3(0001) surface: Anab initiototal

Rehbein¹,

Harrison

Wander³

1996

Phys. Rev. B

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The structure of the basal plane of the ␣ phase of Cr 2 O 3 has been investigated using periodic ab initio Hartree-Fock theory. The Cr-terminated surface, which is nonpolar but is charged, is found to be stable. However, a large-scale relaxation of the surface layer away from the ideal bulk-terminated structure has been found. The top layer Cr 3ϩ ions move inward toward the second-layer O 2Ϫ ions by nearly 50% of their original interlayer spacing. This results in a slight lowering of the Cr ionicity in the surface layer, but no large-scale changes in bond character have been found. We therefore propose that the mechanism behind this dramatic reconstruction is purely electrostatic in origin. ͓S0163-1829͑96͒01943-1͔

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Quantum-mechanical calculation of the solid-state equilibrium MgO+α-Al2O3<

Cited by 182 publications

References 31 publications

Correlation effects in MgO and CaO: Cohesive energies and lattice constants

Correlation effects in MgO and CaO: Cohesive energies and lattice constants

Interaction of Pd withα−Al2O3(0001):

Structure of the α-Cr2O3(0001) surface: Anab initiototal

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