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

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

2006-03-13

arxiv.org/abs/cond-mat/0603355v1

Ferroelectrics 301:55-59 (2004)

Physics

Condensed Matter

Materials Science

published in special issue of Ferroelectrics for the EMF 2003 Conference

Scientific paper

We 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.

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