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First Principle Surface Analysis of YF 3 and Isostructural HoF 3 .
- Source :
-
Materials (Basel, Switzerland) [Materials (Basel)] 2022 Sep 01; Vol. 15 (17). Date of Electronic Publication: 2022 Sep 01. - Publication Year :
- 2022
-
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 HoF <subscript>3</subscript> best, when the 4f-electrons are excluded from the valence region. An extensive surface stability analysis of YF <subscript>3</subscript> (PBE) and HoF <subscript>3</subscript> (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 YF <subscript>3</subscript> and six surfaces with 6-34% for HoF <subscript>3</subscript> . The stoichiometric (010) surface is dominating in both compounds. However, subtle differences have been found between these two geochemical twins.
Details
- Language :
- English
- ISSN :
- 1996-1944
- Volume :
- 15
- Issue :
- 17
- Database :
- MEDLINE
- Journal :
- Materials (Basel, Switzerland)
- Publication Type :
- Academic Journal
- Accession number :
- 36079428
- Full Text :
- https://doi.org/10.3390/ma15176048