Ab initio study of ZnO (10[bar 1]0) surface relaxation
- Molecular Sciences Research Center, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)
- SERC Daresbury Laboratory, Daresbury, Warrington WA4 4AD (United Kingdom)
Periodic Hartree-Fock total-energy calculations on two-dimensional slabs have been used to study the symmetry-conserving relaxation of the nonpolar (10[bar 1]0) surface of ZnO. We find that it is energetically favorable for the Zn-O surface dimers to tilt slightly (by 2.3 [degree]) and move downwards towards the slab, and for the dimer bond to shorten significantly. Our results agree fairly well with those of a recent density-functional calculation, but disagree with empirical tight-binding theory which predicts surface bonds to shorten only slightly while the surface dimers undergo a large tilt (18 [degree]). The available experimental data lies between the [ital ab] [ital initio] and tight-binding results with large error bars. We have tested the effects of several refinements of our Hartree-Fock calculation, including improvements of the orbital basis set and precision tolerances, the use of thicker slabs in approximating the semi-infinite crystal, and post-self-consistent-field density-functional correlation corrections to the total energy. None of these refinements significantly changed our results. We discuss possible reasons for the disagreement between our results and those of tight-binding theory.
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 5121885
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 49:16; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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360202 -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
360204* -- Ceramics
Cermets
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BINDING ENERGY
CALCULATION METHODS
CHALCOGENIDES
DATA
ENERGY
FREE ENERGY
HARTREE-FOCK METHOD
INFORMATION
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
RELAXATION
SURFACE ENERGY
SURFACE PROPERTIES
THEORETICAL DATA
THERMODYNAMIC PROPERTIES
ZINC COMPOUNDS
ZINC OXIDES