6533b821fe1ef96bd127c4ba
RESEARCH PRODUCT
First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
Roberts I. EglitisAnatoli I. PopovJuris PuransRan JiaRan Jiasubject
010302 applied physicsAlkaline earth metalMaterials sciencePhysics and Astronomy (miscellaneous)F centerperovskitesGeneral Physics and AstronomyIonic bondingElectronic structure7. Clean energy01 natural sciencesCrystallographic defectCrystallographyAb initio quantum chemistry methodsVacancy defect0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]Ab initio calculations010306 general physicsShallow donorPerovskite (structure)description
Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-12-01 |