First-principles study of LiBaF3 crystals containing interstitial fluoride

Qiao, Hailing; Liu, Tingyu; Zhang, Qiren; Cheng, Fang; Zhou, Xiuwen

doi:10.1016/j.cap.2010.02.057

Cited by 3 publications

(1 citation statement)

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“…It is understood that the valence band of LBAF crystal, like of the most of the other complex fluorides (see for example [29]), was formed by 2p states of fluorine. The proximity of the quasi-core levels of barium Ba 5p to the valence band states can affect the internal electronic transitions between them.…”

Section: Resultsmentioning

confidence: 99%

Electronic properties of undoped LiBaAlF_6 single crystals: far-ultraviolet optical, luminescence, and x-ray photoelectron spectroscopy studies

et al. 2014

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The electronic structure properties of undoped single crystals of LiBaAlF 6 (LBAF) were determined using lowtemperature (T 10 K) time-resolved far-ultraviolet (3.7-40 eV) synchrotron radiation spectroscopy, calculations for the spectra of optical functions, and x-ray photoelectron spectroscopy. The bandgap of the investigated compound was found at E g 12.3 eV, the energy threshold for creation of the unrelaxed excitons at E n1 11.6 eV, and the low-energy fundamental absorption edge at 11.0 eV. The subnanosecond photoluminescence emission band at 6.6 eV in LBAF single crystal is due to radiative valence-core transitions 2p F − → 5p Ba 2 .

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Section: Resultsmentioning

confidence: 99%