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Even so, the relatively low specific surface area of bulk zirconia may limit its catalytic performance, making supported systems and mixed oxides attractive alternatives for enhancing dispersion and surface accessibility. Among these, zirconia\u2013alumina mixed oxides have attracted significant attention because of the strong interfacial interactions established between both phases, which may involve a migration of Zr\n                      <jats:sup>4<\/jats:sup>\n                      \u207a species into the subsurface region of alumina, leading to the formation of structurally stable mixed oxide domains. This behavior has been associated with modifications in the electronic structure and surface reactivity of the material. In the present work, the UV absorption spectrum of the mixed oxide was calculated, and reasonable agreement was achieved with the measured gap and spectrum, reinforcing the existence of the mixed oxide. The bandgap was determined as 6.47\u00a0eV, close to the experimental values, and the simulated spectrum shows good agreement with the experimental profile.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>The geometry of the mixed oxide was optimized with and without constraint at the DFT\/PBE level with periodic boundary conditions, a plane-wave basis set for valence electrons, and projected augmented waves (PAW) to treat core electrons. Excited-state optical properties were evaluated by solving the Bethe\u2013Salpeter equation (BSE) on top of GW quasiparticle energies, allowing an accurate description of electron\u2013hole interactions and optical transitions. All calculations were done in VASP software.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1007\/s00894-026-06939-6","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T07:42:33Z","timestamp":1788939753000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Accurate prediction of UV absorption in zirconia\u2013alumina mixed oxide (ZrAl4O8) via GW\u2013BSE calculations"],"prefix":"10.1007","volume":"32","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3862-1761","authenticated-orcid":false,"given":"Alexandre B.","family":"Rocha","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3575-4844","authenticated-orcid":false,"given":"Angela S.","family":"Rocha","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,9,9]]},"reference":[{"key":"6939_CR1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-019-52771-9","volume":"9","author":"NJA Rahman","year":"2019","unstructured":"Rahman NJA, Ramli A, Jumbri K, Uemura Y (2019) Tailoring the surface area and the acid\u2013base properties of ZrO2 for biodiesel production from Nannochloropsis sp. 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