{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:39:36Z","timestamp":1760146776662,"version":"build-2065373602"},"reference-count":50,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2024,12,10]],"date-time":"2024-12-10T00:00:00Z","timestamp":1733788800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"FCT\u2014Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia, I.P.","award":["UIDB\/04564\/2020","UIDP\/04564\/2020"],"award-info":[{"award-number":["UIDB\/04564\/2020","UIDP\/04564\/2020"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Condensed Matter"],"abstract":"<jats:p>Despite the fact that yttria-stabilized zirconia has been studied experimentally by optical and electron energy-loss spectroscopies, a first-principles theoretical interpretation of the dielectric response and electronic excitations is still lacking. The present study reports calculations of the complex dielectric function, reflectivity spectrum and electron energy-loss function of two ordered yttria\u2013zirconia compounds: Zr6Y2O15 and Zr3Y4O12. The adopted methodology is based on linear-response theory with a semilocal density functional and the random-phase approximation including local-field effects. Comparisons with existing experimental data show an acceptable agreement showcasing how the different yttria content affects dielectric properties and spectra lineshapes. Strong discrepancies with experimental data are mainly confined to the low-energy part of the optical spectra and concern both the peak positions and the lineshape intensities. The onset of the optical absorption is considerably underestimated from the calculations owing to the well-known deficiency of semilocal density functionals to describe the quasiparticle band gaps. The energy-loss spectra, instead, are reproduced extremely well provided that local-field effects are included in the response functions. These effects are particularly important for the description of the semicore Zr\u20134p and Y\u20134p excitations, which dominate for higher energies (&gt;30 eV) in the valence region.<\/jats:p>","DOI":"10.3390\/condmat9040054","type":"journal-article","created":{"date-parts":[[2024,12,10]],"date-time":"2024-12-10T04:15:03Z","timestamp":1733804103000},"page":"54","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Dielectric Response of Yttria\u2013Zirconia Ordered Solids Within Density-Functional Theory in the Random-Phase Approximation"],"prefix":"10.3390","volume":"9","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1951-4832","authenticated-orcid":false,"given":"A. G.","family":"Marinopoulos","sequence":"first","affiliation":[{"name":"CFisUC, Department of Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2024,12,10]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"10577","DOI":"10.1039\/c0jm01521k","article-title":"Thermodynamics of solid electrolytes and related oxide ceramics based on the fluorite structure","volume":"20","author":"Navrotsky","year":"2010","journal-title":"J. Mater. Chem."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"778","DOI":"10.1002\/bbpc.19680720709","article-title":"Die L\u00f6slichkeit von Wasserdampf in ZrO2\u2013Y2O3\u2013Mischkristallen","volume":"72","author":"Wagner","year":"1968","journal-title":"Ber. Bunsen. Phys. 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