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

M. Sepliarksky, Z. Wu, A. Asthagiri +1

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…