Compound-tunable embedding potential method: analysis of pseudopotentials for Yb in YbF<sub>2</sub>, YbF<sub>3</sub>, YbCl<sub>2</sub> and YbCl<sub>3</sub> crystals
V. M. Shakhova, Daniil A. Maltsev, Yu. V. Lomachuk, N. S. Mosyagin, L. V. Skripnikov, А. В. Титов
Abstract
fragments with those of the original periodic crystal calculation is demonstrated. The calculated interatomic distances between the central Yb and nearest halide atoms are in pretty good agreement with the experimental data, the deviations are within 0.015 Å for all the studied crystals. Thus, the overall accuracy for the crystal characteristics evaluated using CTEP in the combined periodic-structure and embedded cluster study is comparable with that of Yb-containing molecular calculations.
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Cluster (spacecraft)Materials scienceIonic bondingEmbeddingCovalent bondChemical physicsBenchmark (surveying)CrystallographyComponent (thermodynamics)IonMolecular physicsChemistryPhysicsThermodynamicsComputer scienceOrganic chemistryProgramming languageGeographyArtificial intelligenceGeodesySolid-state spectroscopy and crystallographyInorganic Chemistry and MaterialsLuminescence Properties of Advanced Materials