Tendencies in abo3 perovskite and srf2, baf2 and caf2 bulk and surface f‐center ab initio computations at high symmetry cubic structure
| dc.contributor.author | Eglitis, Roberts I. | |
| dc.contributor.author | Purans, Juris | |
| dc.contributor.author | Popov, Anatoli I. | |
| dc.contributor.author | Jia, R. | |
| dc.date.accessioned | 2022-01-10T17:23:38Z | |
| dc.date.accessioned | 2025-07-22T17:22:32Z | |
| dc.date.available | 2022-01-10T17:23:38Z | |
| dc.date.issued | 2021 | |
| dc.description | This research was partly funded by the Latvian Council of Science project No. LZP‐ 2020/2‐0009 (for R. Eglitis), as well as the ERAF Project No. 1.1.1.1/18/A/073. We express our gratitude for the financial support from Latvian–Ukraine cooperation Project No. Latvia–Ukraine LV‐ UA/2021/5. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Unions Horizon 2020 Framework Pro‐ gramme H2020‐WIDESPREAD01‐2016‐2017‐Teaming Phase2 under Grant Agreement No. 739508, project CAMART2. | en_US |
| dc.description.abstract | We computed the atomic shift sizes of the closest adjacent atoms adjoining the (001) surface F‐center at ABO3 perovskites. They are significantly larger than the atomic shift sizes of the closest adjacent atoms adjoining the bulk F‐center. In the ABO3 perovskite matrixes, the electron charge is significantly stronger confined in the interior of the bulk oxygen vacancy than in the interior of the (001) surface oxygen vacancy. The formation energy of the oxygen vacancy on the (001) surface is smaller than in the bulk. This microscopic energy distinction stimulates the oxygen vacancy segregation from the perovskite bulk to their (001) surfaces. The (001) surface F‐center created defect level is nearer to the (001) surface conduction band (CB) bottom as the bulk F‐center created defect level. On the contrary, the SrF2, BaF2 and CaF2 bulk and surface F‐center charge is almost perfectly confined to the interior of the fluorine vacancy. The shift sizes of atoms adjoining the bulk and surface F‐centers in SrF2, CaF2 and BaF2 matrixes are microscopic as compared to the case of ABO3 perovskites. © 2021 by the authors. Licensee MDPI, Basel, Switzerland. Published under the CC BY 4.0 license. | en_US |
| dc.description.sponsorship | Latvian Council of Science project No. LZP‐ 2020/2‐0009; ERAF Project No. 1.1.1.1/18/A/073; Latvian–Ukraine cooperation Project No. Latvia–Ukraine LV‐ UA/2021/5. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Unions Horizon 2020 Framework Pro‐ gramme H2020‐WIDESPREAD01‐2016‐2017‐Teaming Phase2 under Grant Agreement No. 739508, project CAMART2. | en_US |
| dc.identifier.doi | 10.3390/sym13101920 | |
| dc.identifier.issn | 2073-8994 | |
| dc.identifier.uri | https://www.mdpi.com/2073-8994/13/10/1920 | |
| dc.identifier.uri | https://dspace.lu.lv/handle/7/56939 | |
| dc.language.iso | eng | en_US |
| dc.publisher | Multidisciplinary Digital Publishing Institute (MDPI) | en_US |
| dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
| dc.relation.ispartofseries | Symmetry;13 (10); 1920 | |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | Research Subject Categories::NATURAL SCIENCES | en_US |
| dc.subject | Ab initio computations | en_US |
| dc.subject | ABO3 high symmetry cubic perovskites | en_US |
| dc.subject | B3LYP | en_US |
| dc.subject | B3PW | en_US |
| dc.subject | F‐center | en_US |
| dc.title | Tendencies in abo3 perovskite and srf2, baf2 and caf2 bulk and surface f‐center ab initio computations at high symmetry cubic structure | en_US |
| dc.type | info:eu-repo/semantics/article | en_US |