dc.contributor.author
Anders, Jennifer
dc.contributor.author
Limberg, Niklas
dc.contributor.author
Paulus, Beate
dc.date.accessioned
2022-10-20T12:30:12Z
dc.date.available
2022-10-20T12:30:12Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/36612
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-36325
dc.description.abstract
The trifluorides of the two high field strength elements yttrium and holmium are studied by periodic density functional theory. As a lanthanide, holmium also belongs to the group of rare earth elements (REE). Due to their equivalent geochemical behavior, both elements form a geochemical twin pair and consequently, yttrium is generally associated with the REE as REE+Y. Interestingly, it has been found that DFT/DFT+U describe bulk HoF3 best, when the 4f-electrons are excluded from the valence region. An extensive surface stability analysis of YF3 (PBE) and HoF3 (PBE+Ud/3 eV/4f-in-core) using two-dimensional surface models (slabs) is performed. All seven low-lying Miller indices surfaces are considered with all possible stoichiometric or substoichiometric terminations with a maximal fluorine-deficit of two. This leads to a scope of 24 terminations per compound. The resulting Wulff plots consists of seven surfaces with 5–26% abundance for YF3 and six surfaces with 6–34% for HoF3. The stoichiometric (010) surface is dominating in both compounds. However, subtle differences have been found between these two geochemical twins.
en
dc.format.extent
14 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
geochemical twins
en
dc.subject
surface energy
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften
dc.title
First Principle Surface Analysis of YF3 and Isostructural HoF3
dc.type
Wissenschaftlicher Artikel
dcterms.bibliographicCitation.articlenumber
6048
dcterms.bibliographicCitation.doi
10.3390/ma15176048
dcterms.bibliographicCitation.journaltitle
Materials
dcterms.bibliographicCitation.number
17
dcterms.bibliographicCitation.originalpublishername
MDPI
dcterms.bibliographicCitation.volume
15
dcterms.bibliographicCitation.url
https://doi.org/10.3390/ma15176048
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.affiliation.other
Institut für Chemie und Biochemie
refubium.note.author
Die Publikation wurde aus Open Access Publikationsgeldern der Freien Universität Berlin gefördert.
de
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dc.relation.hascorrection
https://refubium.fu-berlin.de/handle/fub188/40567
dcterms.isPartOf.eissn
1996-1944