Dopant-vacancy synergy effects on ferroelectric La doped ZrO2doi:10.34622/datarepositorium/GATMQJRepositório de Dados da Universidade do Minho2026-05-111Marques, Luis; Lenzi, Veniero; Silva, Alexandre, 2026, "Dopant-vacancy synergy effects on ferroelectric La doped ZrO2", https://doi.org/10.34622/datarepositorium/GATMQJ, Repositório de Dados da Universidade do Minho, V1Dopant-vacancy synergy effects on ferroelectric La doped ZrO2doi:10.34622/datarepositorium/GATMQJMarques, LuisLenzi, VenieroSilva, AlexandreVienna Ab-initio Simulation Packagehttps://doi.org/10.54499/UID/04650/2025https://doi.org/10.54499/2024.12826.MIThttps://doi.org/10.54499/2024.15998.PEXhttps://doi.org/10.54499/2022.13796.BDhttps://doi.org/10.54499/2023.09428.CEECIND/CP2841/CT0001Repositório de Dados da Universidade do MinhoMarques, LuisMarques, Luis2026-02-13PhysicsDensity functional theoryFerroelectricDopingDefectsThe 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.<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>.10.1038/s41524-026-02050-9Silva, A., Lenzi, V. & Marques, L. 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