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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Paxton, Anthony Thomas
Imperial College London
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2020Ising-like models for stacking faults in a free electron metalcitations
- 2017Theoretical evaluation of the role of crystal defects on local equilibrium and effective diffusivity of hydrogen in ironcitations
- 2017Hydrogen embrittlement II.citations
- 2013Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a tight binding modelcitations
- 2010Microscopic origin of channeled flow in lamellar titanium aluminidecitations
- 2005Stability of Sr adatom model structures for SrTiO3(001) surface reconstructionscitations
- 2005Theory of the near K-edge structure in electron energy loss spectroscopycitations
- 2004Bismuth embrittlement of copper is an atomic size effectcitations
- 2001Material effects on stress-induced defect generation in trenched silicon-on-insulator structurescitations
- 2000Effect of relaxation on the oxygen K-edge electron energy-loss near-edge structure in yttria-stabilized zirconiacitations
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article
Stability of Sr adatom model structures for SrTiO3(001) surface reconstructions
Abstract
We report results of first-principles calculations on the thermodynamic stability of different Sr adatom structures that have been proposed to explain some of the observed reconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003 Surf. Sci. 542 177). From surface free energy calculations, a phase diagram is constructed indicating the range of conditions over which each structure is most stable. These results are compared with Kubo and Nozoye's experimental observations. It is concluded that low Sr adatom coverage structures can only be explained if the surface is far from equilibrium. Intermediate coverage structures are stable only if the surface is in or very nearly in equilibrium with the strontium oxide.