Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy.Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P [Formula: see text] c1 using density functional theory calculations and Raman spectroscopy. 
density functional theory
Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy.Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P [Formula: see text] c1 using density functional theory calculations and Raman spectroscopy. 
Raman spectroscopy
Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. 
LDA approximation
Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. 
PBE and PBEsol functionals of GGA