Time-dependent density functional theory of coupled electronic lattice motion in quasi-two-dimensional crystals

Vladimir U. Nazarov, Fahhad Alharbi, Timothy S. Fisher, Sabre Kais

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Electron-holes, phonons, and plasmons come in close proximity to each other in the low-energy range of the excitation spectrum of two-dimensional (2D) crystals, breaking the validity of the weakly interacting-quasiparticles picture. By including the lattice oscillations into the scheme of time-dependent density-functional theory, we open a pathway to the ab initio treatment of the coupled low-energy excitations in 2D crystals. With the use of graphene as an important test system, we find the strong coupling of the elementary excitations, giving rise to new hybrid collective modes. The total (including both the electronic and ionic response) dielectric function εtot(ω) is constructed and the picture of the low-energy excitation spectrum of graphene is redrawn.

Original languageEnglish
Article number195423
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume89
Issue number19
DOIs
Publication statusPublished - 19 May 2014

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Excitation energy
Crystal lattices
Graphene
Density functional theory
density functional theory
Crystals
Plasmons
graphene
Phonons
electronics
excitation
crystals
elementary excitations
plasmons
energy
Electrons
proximity
phonons
oscillations

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Time-dependent density functional theory of coupled electronic lattice motion in quasi-two-dimensional crystals. / Nazarov, Vladimir U.; Alharbi, Fahhad; Fisher, Timothy S.; Kais, Sabre.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 89, No. 19, 195423, 19.05.2014.

Research output: Contribution to journalArticle

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