Development of an Atomic Level Model for BiFeO3 from First-Principles

作者：Graf M; Sepliarsky M; Stachiotti M^*; Tinte S

来源：Ferroelectrics, 2014, 461(1): 61-67.

DOI：10.1080/00150193.2014.889905

• Multiferroics
• atomistic simulations
• phase transitions
• BiFeO3

We develop a first-principles atomistic shell model for BiFeO(3)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 1100K, 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.

• 出版日期2014-3-12