Ab initio calculations reproduced the observed low work function, identified a previously unreported surface state which was partly responsible for the emission and yielded consistent values for the heat of evaporation of La and B atoms from the surface, as well as for the migration enthalpy of La in the bulk. The computed surface phonon spectral density compared well with that measured by high-resolution inelastic electron scattering. Bulk phonon dispersion relations, obtained in the frozen phonon approximation, showed the rapid flattening of the acoustic branches observed in this class of materials by inelastic neutron scattering.

Properties of LaB6 Elucidated by Density Functional Theory. Monnier, R., Delley, B.: Physical Review B, 2004, 70[19], 193403