First Principle Surface Analysis of YF₃ and Isostructural HoF₃.

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 term

SUBMITTER: Anders J 

PROVIDER: S-EPMC9457200 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature