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

Authors :
Silkin, V. M.
Balassis, A.
Echenique, P. M.
Chulkov, E. V.
Source :
Physical Review B 80, 054521 (2009)
Publication Year :
2008

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.

Details

Database :
arXiv
Journal :
Physical Review B 80, 054521 (2009)
Publication Type :
Report
Accession number :
edsarx.0805.1558
Document Type :
Working Paper
Full Text :
https://doi.org/10.1103/PhysRevB.80.054521