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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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Allan, Neil L.
University of Bristol
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (6/6 displayed)
- 2019Ab initio study of negative electron affinity from light metals on the oxygen-terminated diamond (1 1 1) surfacecitations
- 2017Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular mechanicscitations
- 2015Light Metals on Oxygen-Terminated Diamond (100)citations
- 2013Simulation studies of the phase stability of the Sr n+1 Ti n O 3n+1 Ruddlesden-Popper phasescitations
- 2013Simulation studies of the phase stability of the Srn+1Ti nO3n+1 Ruddlesden-Popper phasescitations
- 2010Simulations of CVD diamond film growth using a simplified Monte Carlo model
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article
Simulation studies of the phase stability of the Srn+1Ti nO3n+1 Ruddlesden-Popper phases
Abstract
<p>Atomistic simulation techniques are used to examine the stability of Ruddlesden-Popper (R-P) phases Sr<sub>n+1</sub>Ti<sub>n</sub>O<sub>3n+1</sub>(n = 1, 2, 3, 4 and ∞). Various sets of empirical pair potentials are employed to determine the formation energies of the R-P phases. Formation energies are also calculated with Density Functional Theory (DFT). The tendency of a given R-P phase to dissociate into a lower order R-P phase plus SrTiO <sub>3</sub> perovskite is found to increase with increasing n. The results obtained are compared with experiment and previous computational studies. The stability of intergrowth phases with respect to the pure R-P compounds is examined. In all cases the intergrowths are calculated to be thermodynamically less stable than the pure R-P phase, but the differences are in some cases negligible. Finally, the energy for SrO partial Schottky disorder in strontium titanate is computed taking the formation of R-P phases into account.</p>