Atomistic Model Potential for PbTiO3 and PMN by Fitting First Principles Results
Materials Science
2007-05-23 v1
Abstract
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.
Keywords
Cite
@article{arxiv.cond-mat/0603355,
title = {Atomistic Model Potential for PbTiO3 and PMN by Fitting First Principles Results},
author = {M. Sepliarksky and Z. Wu and A. Asthagiri and R. E. Cohen},
journal= {arXiv preprint arXiv:cond-mat/0603355},
year = {2007}
}
Comments
published in special issue of Ferroelectrics for the EMF 2003 Conference