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RESEARCH PRODUCT
Raman spectra of vacancy-containing LiF: Predictions from first principles
Ivan KarbovnykI. MakarenkoInta IsakovičaAnatoli I. PopovSergei PiskunovA. V. Sorokinsubject
Nuclear and High Energy PhysicsMaterials scienceSpin states02 engineering and technologyElectronic structureElectron021001 nanoscience & nanotechnology01 natural sciencesEffective nuclear chargesymbols.namesakeVacancy defect0103 physical sciencessymbolsDensity functional theoryAtomic physics010306 general physics0210 nano-technologyRaman spectroscopyInstrumentationRaman scatteringdescription
Abstract The electronic structure and Raman scattering from face-centered cubic LiF with three types of vacancies — an F-center, an F ′ -center and a vacancy without electrons ( v F ) — has been calculated by means of hybrid exchange–correlation functional within density functional theory. Our modeling predicts the effective charge of 0.87 e , 1.50 e and 0.10 e on the defect, respectively. The F-center induces two in-gap energy levels for two spin states split by 3.4 eV, while the F ′ -center and the v F induce a single in-gap level 3.8 eV and 2.9 eV below the bottom of conduction band, respectively. The calculated Raman spectra are thoroughly discussed and are found to match well the earlier experimental data. Several peaks are found to shift consistently with the increase of the charge on the vacancy at the rate of about - 35 cm - 1 / e .
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-10-01 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms |