Infrared and Raman spectra and the band structure of yttrium trifluoride YF3

The infrared and nonresonant Raman spectra of YF3 have been studied within the framework of density functional perturbation theory. We report the calculated frequencies of three Raman active modes and one IR active mode that could not be detected experimentally. The valence and conduction band structure of YF3 have been calculated, using density functional theory. A good agreement between the calculated valence band width and experimental result was obtained, and an indirect energy gap of 7.58 eV is estimated in the local density approximation.

► This paper presents the first theoretical study on the IR and Raman spectra of YF3.
► We report the frequencies of 4 phonon modes that could not be detected experimentally.
► The valence and conduction band structure of YF3 have been calculated.