INVESTIGADORES
SEPLIARSKY Marcelo Claudio
artículos
Título:
Atomistic Model Potential for PbTiO 3 and PMN by Fitting First Principles Results
Autor/es:
M. SEPLIARSKY; Z. WU; A. ASTHAGIRI; R. E. COHEN
Revista:
FERROELECTRICS
Editorial:
TAYLOR & FRANCIS LTD
Referencias:
Lugar: Londres; Año: 2004 vol. 301 p. 51 - 59
ISSN:
0015-0193
Resumen:
We have developed a shell model potential to describe PbTiO 3 and PbMg 1/3 Nb 2/3 O 3 (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.
