Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

Simple item page
dc.contributor.authorEglitis, Roberts I.
dc.contributor.authorPurans, Juris
dc.contributor.authorPopov, Anatoli I.
dc.contributor.authorBocharov, Dmitry
dc.contributor.authorChekhovska, Anastasiia
dc.contributor.authorJia, Ran
dc.date.accessioned2022-08-24T12:46:31Z
dc.date.available2022-08-24T12:46:31Z
dc.date.issued2022
dc.descriptionThis research received funding from the Latvian-Ukraine cooperation Project No. 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 Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART2.en_US
dc.description.abstractWe 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 Γ-Γ bandgaps are always smaller than their respective bulk Γ-Γ 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). © 2022 by the authors. Licensee MDPI, Basel, Switzerland.en_US
dc.description.sponsorshipLatvian-Ukraine cooperation Project No. 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 Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART2.en_US
dc.identifier.doi10.3390/sym14051050
dc.identifier.issn2073-8994
dc.identifier.urihttps://www.mdpi.com/2073-8994/14/5/1050
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/61079
dc.language.isoengen_US
dc.publisherMDPIen_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesSymmetry;14 (5), 1050
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCES::Physicsen_US
dc.subject(001) surfacesen_US
dc.subjectab initio methodsen_US
dc.subjectBaTiO3en_US
dc.subjectBaZrO3en_US
dc.subjectReO3en_US
dc.subjectSrTiO3en_US
dc.subjectWO3en_US
dc.titleAb Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfacesen_US
dc.typeinfo:eu-repo/semantics/articleen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Ab_Initio_Computations_of_O_and_AO_Eglitis_etal_SurfacesSymmetry_2022.pdf
Size:
1.92 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Zinātniskie raksti (CFI) / Scientific articles