First-principles calculations on Aurivillius oxides SrBi2(Ta,Nb)2O9

Nowadnick, Elizabeth, University of California, Merced, https://orcid.org/0000-0003-3029-2035

Pokhrel, Nabaraj, University of California, Merced

enowadnick@ucmerced.edu, npokhrel@ucmerced.edu

Published Feb 17, 2023 on Dryad. https://doi.org/10.6071/M3XD43

Cite this dataset

Nowadnick, Elizabeth; Pokhrel, Nabaraj (2023). First-principles calculations on Aurivillius oxides SrBi2(Ta,Nb)2O9 [Dataset]. Dryad. https://doi.org/10.6071/M3XD43

Abstract

This dataset contains the optimized structures from our density functional theory calculations presented in our manuscript "Ferroelectric switching pathways and domain structure of SrBi2(Nb,Ta)2O9 from first-principles." Calculation input files also are provided.

Methods

This computational data was generated using the Vienna ab initio Simulation Package (VASP). This dataset contains optimized structures (in VASP format) for the polar ground state and related metastable structural phases. Intermediate structures accessed along ferroelectric switching paths which were generated by nudged elastic band calculations also are included. The VASP INCAR files for our calculations are provided.

Usage notes

All provided files can be viewed with a text editor. The structure (CONTCAR) files also can be opend directly in VESTA.

Funding

Office of Naval Research, Award: N00014-21-1-2957