0000000000358998

AUTHOR

N.v. Popov

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Comparative quantum chemistry study of the F-center in lanthanum trifluoride

2020

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 function…

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-technologyInstrumentationNuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
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