Plasmon dispersion in graphite: A comparison of current ab initio methods

Sean M. Anderson, Bernardo S. Mendoza, Giorgia Fugallo, and Francesco Sottile
Phys. Rev. B 100, 045205 – Published 22 July 2019
PDFHTMLExport Citation

Abstract

We perform a systematic study of the macroscopic dielectric function and electron energy loss (EEL) spectra for graphite. We obtain the dispersion behavior for the π plasmon, as a function of the momentum transfer q for two nonequivalent paths that traverse the first four Brillouin zones. We carry out these calculations within both time-dependent density functional theory (with two exchange-correlation functionals) and the Bethe-Salpeter equation. Additionally, we explore the effects of using the complete excitonic Hamiltonian (with all electron-hole pairs and antipairs), and within the Tamm-Dancoff approximation (neglecting antipairs). By analyzing the behavior of the macroscopic dielectric function, we are able to determine which peaks are predominantly from plasmonic behavior or only interband transitions. We compare the calculated spectra against several experiments that span almost five decades; our results present clear trends that follow the physical origins of the observed peaks. We carry out this study over a large range of momentum transfer in order to better evaluate the different theoretical methods compared to experiment, and predict the plasmonic behavior beyond available experimental data. Our results indicate that including the complete Hamiltonian with the exciton coupling included is essential for accurately describing the observed EEL spectra and plasmon dispersion of graphite, particularly for low values of momentum transfer. However, the solution of the Bethe-Salpeter equation is computationally intensive, so time-dependent density functional theory methods used in conjunction with the complete Hamiltonian may be an attractive alternative.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 10 December 2018
  • Revised 9 May 2019

DOI:https://doi.org/10.1103/PhysRevB.100.045205

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Sean M. Anderson1,*, Bernardo S. Mendoza1, Giorgia Fugallo2, and Francesco Sottile3,4

  • 1Centro de Investigaciones en Óptica, León, Guanajuato, México
  • 2CNRS, UMR 6607, Laboratorie de Thermique et Energie de Nantes (LTeN) Polytech'Nantes, Université de Nantes, Rue Christian Pauc, F-44306 Nantes Cedex 3, France
  • 3Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA, Université Paris-Saclay, F-91128 Palaiseau, France
  • 4European Theoretical Spectroscopy Facility (ETSF)

  • *sma@cio.mx

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 100, Iss. 4 — 15 July 2019

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×