Computational materials science

2004 Materials Today  
We present an all-electron study of the dynamical density-response function of hexagonal close-packed transition metals Sc and Ti. We elucidate various aspects of the interplay between the crystal structure and the electron dynamics by investigating the loss function, and the associated dielectric function, for wave vector transfers perpendicular and parallel to the hexagonal plane. As expected, but contrary to recent work, we find that the free-electron-like aspects of the dynamical response
more » ... ynamical response are rather isotropic for small wave vectors. The crystal local-field effects are found to have an impact on the plasmon energy for small wave vectors, which gives rise to an interplay with the exchange-correlation effects built into the many-body kernel. The loss function lineshape shows a significant dependence on propagation direction; in particular, for propagation on the hexagonal plane the plasmon hybridizes substantially with fine structure due to d-electron transitions, and its dispersion curve becomes difficult to establish, beyond the small wave vector limit. The response is calculated in the framework of time-dependent density functional theory (TDDFT), based on a fullpotential linearized augmented-plane-wave (LAPW) ground state, in which the exchange-correlation effects are treated in the local-density approximation.
doi:10.1016/s1369-7021(04)00351-7 fatcat:s3qyow63nfav3eh45iymz2ojcq