Ferroelectric Phase Transition in Barium Titanate Revisited with Ab Initio Molecular Dynamics.

ABSTRACT: The ferroelectric phase transition of the perovskite barium titanate as well as its technical importance regarding the switching of respective polar properties is well known and has been thoroughly studied, both experimentally and on theoretical grounds. While details about the phase diagram as well as transition temperatures are experimentally well known, the theoretical approaches still face difficulties in contributing a detailed description of these phase transitions. Within this work, a new methodological approach is introduced to revisit the ferroelectric phase transition with first-principles methods. With the chosen ab initio molecular dynamics (AIMD) method in combination with the applied NpT ensemble, we are able to join the accuracy of density functional theory (DFT) with ambien

SUBMITTER: Ludt C 

PROVIDER: S-EPMC10934432 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature