Abstract
In this work we have performed atomistic simulations for theNa2ThF6 compound in order to investigate the predicted ferroelastoelectric and ferrobielastic structural phase transition induced by hydrostatic pressure. The set of potentials obtaineddescribe very well the structural parameters and dielectric constants at room temperatureand pressure. On increasing pressure this phase transition occurs at around 6 GPa and hasbeen observed from anomalous changes in several calculated observables. The elasticconstant and piezoelectric coefficient tensors satisfy the symmetry criteria imposed by the ferroic phase transition.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
