Electronic structure study of YNbTiO[Formula: see text] and CaNb[Formula: see text]O[Formula: see text] with actinide impurities using compound-tunable embedding potential method.

ABSTRACT: The compound-tunable embedding potential (CTEP) method is applied to study actinide substitutions in the niobate crystals YNbTiO[Formula: see text] and CaNb[Formula: see text]O[Formula: see text]. Two one-center clusters are built and centered on Y and Ca, and 20 substitutions of Y and Ca with U, Np, Pu, Am, and Cm were made in four different oxidation states for each cluster. Geometry relaxation is performed for each resulting structure, and electronic properties are analyzed by evaluating the spin density distribution and chemical shifts of X-ray emission spectra. Though the studied embedded clusters with actinides having the same oxidation state are found in general to yield similar local structure distortions, for Am, Cm and Pu in high "starting" oxidation states the electron transfer

SUBMITTER: Maltsev D 

PROVIDER: S-EPMC11950246 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature