{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.34622/datarepositorium/GATMQJ","identifier":"https://doi.org/10.34622/datarepositorium/GATMQJ","name":"Dopant-vacancy synergy effects on ferroelectric La doped ZrO2","creator":[{"name":"Marques, Luis","affiliation":"Universidade do Minho","@id":"https://orcid.org/0000-0001-7477-6934","identifier":"https://orcid.org/0000-0001-7477-6934"},{"name":"Lenzi, Veniero","affiliation":"Universidade do Minho","@id":"https://orcid.org/0000-0002-3633-1966","identifier":"https://orcid.org/0000-0002-3633-1966"},{"name":"Silva, Alexandre","affiliation":"Universidade do Minho","@id":"https://orcid.org/0000-0001-7155-6207","identifier":"https://orcid.org/0000-0001-7155-6207"}],"author":[{"name":"Marques, Luis","affiliation":"Universidade do Minho","@id":"https://orcid.org/0000-0001-7477-6934","identifier":"https://orcid.org/0000-0001-7477-6934"},{"name":"Lenzi, Veniero","affiliation":"Universidade do Minho","@id":"https://orcid.org/0000-0002-3633-1966","identifier":"https://orcid.org/0000-0002-3633-1966"},{"name":"Silva, Alexandre","affiliation":"Universidade do Minho","@id":"https://orcid.org/0000-0001-7155-6207","identifier":"https://orcid.org/0000-0001-7155-6207"}],"datePublished":"2026-05-11","dateModified":"2026-05-11","version":"1","description":["The 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."],"keywords":["Physics","Density functional theory","Ferroelectric","Doping","Defects"],"citation":[{"@type":"CreativeWork","text":"Silva, A., Lenzi, V. &amp; Marques, L. 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