{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,25]],"date-time":"2026-03-25T23:07:23Z","timestamp":1774480043233,"version":"3.50.1"},"reference-count":98,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2022,5,20]],"date-time":"2022-05-20T00:00:00Z","timestamp":1653004800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Latvian-Ukraine cooperation Project","award":["LV\/UA-2021\/5"],"award-info":[{"award-number":["LV\/UA-2021\/5"]}]},{"name":"Latvian-Ukraine cooperation Project","award":["739508"],"award-info":[{"award-number":["739508"]}]},{"name":"Solid State Physics, University of Latvia (Latvia)","award":["LV\/UA-2021\/5"],"award-info":[{"award-number":["LV\/UA-2021\/5"]}]},{"name":"Solid State Physics, University of Latvia (Latvia)","award":["739508"],"award-info":[{"award-number":["739508"]}]},{"name":"European Unions Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2","award":["LV\/UA-2021\/5"],"award-info":[{"award-number":["LV\/UA-2021\/5"]}]},{"name":"European Unions Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2","award":["739508"],"award-info":[{"award-number":["739508"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Symmetry"],"abstract":"<jats:p>We present and discuss the results of surface relaxation and rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description of exchange and correlation. In particular, we perform the first B3LYP computations for O-terminated ReO3 and WO3 (001) surfaces. In most cases, according to our B3LYP or B3PW computations for both surface terminations BO2- and O, AO-terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) surface upper layer atoms shift downwards, towards the bulk, the second layer atoms shift upwards and the third layer atoms, again, shift downwards. Our ab initio computes that ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) surface \u0393-\u0393 bandgaps are always smaller than their respective bulk \u0393-\u0393 bandgaps. Our first principles compute that B-O atom chemical bond populations in the BaTiO3, SrTiO3 and BaZrO3 perovskite bulk are always smaller than near their BO2-terminated (001) surfaces. Just opposite, the Re-O and W-O chemical bond populations in the ReO3 (0.212e) and WO3 (0.142e) bulk are slightly larger than near the ReO2 and WO2-terminated ReO3 as well as WO3 (001) surfaces (0.170e and 0.108e, respectively).<\/jats:p>","DOI":"10.3390\/sym14051050","type":"journal-article","created":{"date-parts":[[2022,5,20]],"date-time":"2022-05-20T04:27:22Z","timestamp":1653020842000},"page":"1050","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":43,"title":["Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces"],"prefix":"10.3390","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8772-257X","authenticated-orcid":false,"given":"Roberts I.","family":"Eglitis","sequence":"first","affiliation":[{"name":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0358-6479","authenticated-orcid":false,"given":"Juris","family":"Purans","sequence":"additional","affiliation":[{"name":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2795-9361","authenticated-orcid":false,"given":"Anatoli I.","family":"Popov","sequence":"additional","affiliation":[{"name":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1339-2395","authenticated-orcid":false,"given":"Dmitry","family":"Bocharov","sequence":"additional","affiliation":[{"name":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2189-8193","authenticated-orcid":false,"given":"Anastasiia","family":"Chekhovska","sequence":"additional","affiliation":[{"name":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"}]},{"given":"Ran","family":"Jia","sequence":"additional","affiliation":[{"name":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, LV1063 Riga, Latvia"},{"name":"Laboratory of Theoretical and Computation Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China"}]}],"member":"1968","published-online":{"date-parts":[[2022,5,20]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"155420","DOI":"10.1103\/PhysRevB.78.155420","article-title":"Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces","volume":"78","author":"Eglitis","year":"2008","journal-title":"Phys. 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