Lattice vibrational modes in changchengite from Raman spectroscopy and first principles electronic structure.

We measured room‐temperature phonon Raman spectra of changchengite (IrBiS) and compared the experimental phonon wavenumbers to the theoretical ones obtained by means of the ab initio density‐functional‐theory calculations in the presence and absence of the spin‐orbit coupling effects. Combining two different excitation photon energies all the symmetry predicted Raman modes are experimentally observed. The electronic properties of IrBiS are found to be similar to the recently studied isostructural compound IrBiSe showing a large Dresselhaus spin‐orbit valence band splitting. A good agreement between the experimental and theoretically predicted Raman phonon wavenumbers is found only when the lattice parameter is constrained to the experimental value. The inclusion of the spin orbit coupling does not significantly affect the phonon wavenumbers. [ABSTRACT FROM AUTHOR]