Artículos de revistas
Development of an Atomic Level Model for BiFeO3 from First-Principles
Fecha
2014-05Registro en:
Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Stachiotti, Marcelo Gabriel; Tinte, Silvia Noemi; Development of an Atomic Level Model for BiFeO3 from First-Principles; Taylor & Francis; Ferroelectrics; 461; 1; 5-2014; 61-67
0015-0193
Autor
Graf, Mónica Elisabet
Sepliarsky, Marcelo Claudio
Stachiotti, Marcelo Gabriel
Tinte, Silvia Noemi
Resumen
We develop a first-principles atomistic shell model for BiFeO3 to study its ferroelectric and structural properties at finite temperature. The parameters of the potential are adjusted to reproduce first-principles results in different relevant configurations. Molecular dynamics simulations show that the resulting model is able to describe the ground-state ferroelectric R3c structure which remains stable as the temperature increases. At about 1100 K, system displays a first-order phase transition to the paraelectric Pbnm phase. Our results indicate that the developed model captures the delicate structural behavior shown by the ab-initio calculations and is able to reproduce the temperature behavior observed in experiments.