Ab initio calculation of low-energy collective charge-density excitations in MgB2

TL;DR

This paper uses ab initio time-dependent density-functional theory to identify and analyze low-energy collective charge-density excitations in MgB2, revealing long-lived modes and the influence of local-field effects on dielectric properties.

Contribution

It demonstrates the existence of specific low-energy collective charge modes in MgB2 and highlights the importance of local-field effects in their behavior, which was not previously characterized.

Findings

Identification of a long-lived $\sigma ext{ extendash}\pi$ charge mode with sine-like dispersion

Discovery of a lower-energy $\sigma ext{ extendash}\sigma$ mode

Significant impact of local-field effects on dielectric response

Abstract

We present {\it ab-initio} time-dependent density-functional theory calculation results for low-energy collective electron excitations in $\textrm{MgB}_2$. The existence of a long-lived collective excitation corresponding to coherent charge density fluctuations between the boron $\sigma$- and $\pi$- bands ($\sigma\pi$ mode) is demonstrated. This mode has a sine-like oscillating dispersion for energies below 0.5 eV. At even lower energy we find another collective mode ($\sigma\sigma$ mode). We show the strong impact of local-field effects on dielectric functions in MgB$_2$. These effects account for the long q-range behavior of the modes. We discuss the physics that these collective excitations bring to the energy region typical for lattice vibrations.