Atomistic Model Potential for PbTiO3 and PMN by Fitting First Principles Results

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dc.creatorSepliarksky, M.
dc.creatorWu, Z.
dc.creatorAsthagiri, A.
dc.creatorCohen, R. E.
dc.date2006-03-13
dc.date.accessioned2026-07-07T07:02:24Z
dc.date.available2026-07-07T07:02:24Z
dc.descriptionWe have developed a shell model potential to describe PbTiO3 and PbMg1/3Nb2/3O3 (PMN) by fitting to first-principles results. At zero pressure, the model reproduces the temperature behavior of PbTiO3, but with a smaller transition temperature than experimentally observed. We then fit a shell model potential for the complex PMN based on the transferability of the interatomic potentials. We find that even for ordered PMN, quenching the structure gives a non-polar state, but with local polarization (off-center ions) indicative of relaxor behavior.
dc.descriptionpublished in special issue of Ferroelectrics for the EMF 2003 Conference
dc.identifierhttps://arxiv.org/abs/cond-mat/0603355
dc.identifierhttp://arxiv.org/abs/cond-mat/0603355
dc.identifierFerroelectrics 301:55-59 (2004)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/108589
dc.subjectMaterials Science
dc.titleAtomistic Model Potential for PbTiO3 and PMN by Fitting First Principles Results
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