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Over the years, controlling and tuning their properties have been attainable when biaxial strain is applied. Through<jats:italic>ab initio<\/jats:italic>DFT calculations, (110) ultrathin (Na,K)TaO<jats:sub>3<\/jats:sub>films were submitted to biaxial tensile and compressive strain. Intrinsically, surface Ta shallow states emerge into the bandgap since the (110) cleavage breaks its octahedral symmetry to create TaO<jats:sub>4<\/jats:sub>units. Removal of ligands along the<jats:italic>x<\/jats:italic>-<jats:italic>y<\/jats:italic>plane stabilizes<jats:italic>d<\/jats:italic><jats:sub><jats:italic>x<\/jats:italic><\/jats:sub><jats:sup>2<\/jats:sup><jats:sub><jats:italic>-y<\/jats:italic><\/jats:sub><jats:sup>2<\/jats:sup>orbitals, which decrease in energy due to lower electrostatic repulsion. Such stabilization is maximized when biaxial tensile increases the TaO<jats:sub>4<\/jats:sub>planarity towards a square planar symmetry. Accordingly, the corresponding electronic levels move further into the bandgap. Conversely, compressive biaxial strain intensifies electrostatic repulsion, closing the TaO<jats:sub>4<\/jats:sub>tetrahedra, and surface states move to higher energy zones. The reported strain-driven modulation might be applied in different applications, as photocatalysis, ferroelectricity, and spintronics.<\/jats:p>","DOI":"10.1038\/s41598-020-64315-7","type":"journal-article","created":{"date-parts":[[2020,5,8]],"date-time":"2020-05-08T10:03:33Z","timestamp":1588932213000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Strain modulation of TaO4 planarity in tantalates ultrathin films: surface states engineering"],"prefix":"10.1038","volume":"10","author":[{"given":"Guilherme Ribeiro","family":"Portugal","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jeverson Teodoro","family":"Arantes","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2020,5,8]]},"reference":[{"key":"64315_CR1","doi-asserted-by":"publisher","first-page":"40","DOI":"10.1016\/j.jallcom.2003.10.017","volume":"372","author":"C Li","year":"2004","unstructured":"Li, C., Soh, K. 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