6533b7dafe1ef96bd126eac0
RESEARCH PRODUCT
Comparative quantum chemistry study of the F-center in lanthanum trifluoride
N.v. PopovN. ChuklinaAnatoli I. PopovA. S. MysovskySergei Piskunovsubject
Nuclear and High Energy PhysicsMaterials scienceAbsorption spectroscopy02 engineering and technologyElectronic structureTime-dependent density functional theory010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesQuantum chemistry0104 chemical scienceschemistry.chemical_compoundchemistryAb initio quantum chemistry methodsExcited stateLanthanum trifluorideDensity functional theoryAtomic physics0210 nano-technologyInstrumentationdescription
Abstract In this study we report the results of first principle quantum chemical modeling of electronic structure and spatial configuration of LaF3 crystal containing the F-center. Theoretical predictions of atomic and electronic properties of LaF3 are given by means of density functional theory. From our modeling we predict that the F-center placed at fluorine ion position between the lanthanum planes at tysonite LaF3 is the most energetically stable. In order to interpret the structure of the optical absorption spectrum of X-irradiated LaF3 we performed calculations of excited and transition states of the F-center within the embedded cluster formalism using time dependent density functional theory. Predicted transition energies and oscillator strengths of LaF3 containing the F-center are in line with those recently measured.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-07-01 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms |