Dopant-vacancy synergy effects on ferroelectric La doped ZrO2https://doi.org/10.34622/datarepositorium/GATMQJMarques, LuisLenzi, VenieroSilva, AlexandreRepositório de Dados da Universidade do Minho2026-05-112026-05-11T16:18:59ZThe present Dataset makes available the set of optimized structures used to calculate the energetics, polarization and piezoelectric properties, and switching energy barriers for 6.25 cat.% La-doped ZrO2, using density functional theory calculations performed using VASP 6.5 (Vienna Ab-initio Simulation Package). The presented data files consist in POSCAR vasp input files in TXT format.PhysicsDensity functional theoryFerroelectricDopingDefectsSilva, A., Lenzi, V. & Marques, L. Dopant-vacancy synergy effects on ferroelectric La-doped ZrO2. npj Comput Mater (2026)., doi, 10.1038/s41524-026-02050-9, https://doi.org/10.1038/s41524-026-02050-9Marques, Luis2026-02-13NONE<a rel="license" href="http://creativecommons.org/licenses/by/4.0/"><img alt="Creative Commons Licence" style="border-width:0" src="https://i.creativecommons.org/l/by/4.0/88x31.png" /></a><br />This work is licensed under a <a rel="license" href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0 International License</a>.