Ab Initio Investigation of Collective Charge Excitations in MgB_2

Abstract

A sharp collective charge excitation is predicted in MgB$_2$ at $\sim2.5eV$ for $q$ perpendicular to the boron layers, based on an all-electron analysis of the dynamical density response within time-dependent density functional theory. This novel excitation, consisting of coherent charge fluctuation between Mg and B sheets, induces an abrupt plasma edge in the experimentally-observable reflectivity. The existence of this mode reflects the unique electronic structure of MgB$_2$, that is also responsible for strong electron-phonon coupling. By contrast, the acoustic plasmon, recently suggested to explain the high $T_c$, is not realized when realistic transition strengths are incorporated.