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

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

2008-05-11

arxiv.org/abs/0805.1558v2

Physical Review B 80, 054521 (2009)

Physics

Condensed Matter

Superconductivity

Scientific paper

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.

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