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

Vladimir U. Nazarov, Academia Sinica - Taiwan, Qatar Foundation
Fhhad Alharbi, Qatar Foundation, King Abdulaziz City for Science and Technology
Timothy Fisher, Purdue University, Birck Nanotechnology Center
Sabre Kais, Purdue University, Birck Nanotechnology Center

Date of this Version

5-19-2014

Comments

This is the publisher PDF of Nazarov, VU; Alharbi, F; Fisher, TS; Kais, S. "Time-dependent density functional theory of coupled electronic lattice motion in quasi-two-dimensional crystals." Physical Review B, 89, 195423. 2014. Copyright APS, it is available at http://dx.doi.org/10.1103/PhysRevB.89.195423.

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 epsilon(tot)(omega) is constructed and the picture of the low-energy excitation spectrum of graphene is redrawn.

Discipline(s)

Nanoscience and Nanotechnology

 

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