Electronic and vibrational properties of bulk Cr2Ge2Te6 from first-principles calculations

Damien Tristant, Andrew Cupo, Ilya Vekhter, Vincent Meunier, and William A. Shelton
Phys. Rev. B 105, 184420 – Published 17 May 2022

Abstract

We use density functional theory based ab initio calculations to investigate the structural, vibrational, magnetic, and electronic properties of the layered ferromagnet Cr2Ge2Te6 (CGT) that has attracted attention for potential spintronic applications. We optimize the structure for a fixed c/a ratio. Our results are in excellent agreement with experimental data on structure, phonons, and electronic properties. The use of van der Waals interactions and relativistic spin-orbit coupling yields accurate lattice constants and interlayer distances. Simultaneously, the adopted theoretical methods lead to a rigorous description of the vibrational normal modes, as well as the valence bands, that are in excellent agreement with Raman spectroscopy and angle-resolved photoemission spectroscopy spectra, respectively. The magnetic moment is slightly overestimated, and the magnetic anisotropy has the correct sign but is greater in magnitude than that in experiment. We find that inclusion of the on-site Coulomb repulsion on Cr3d orbitals worsens agreement with experiment, in contrast to previous studies. Our results provide a path toward ab initio analysis of magnetic heterostructures based on CGT.

  • Figure
  • Figure
  • Figure
  • Figure
  • Received 25 February 2022
  • Accepted 6 May 2022

DOI:https://doi.org/10.1103/PhysRevB.105.184420

©2022 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Damien Tristant1, Andrew Cupo2, Ilya Vekhter1, Vincent Meunier3, and William A. Shelton1,*

  • 1Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA
  • 2Department of Physics and Astronomy, Dartmouth College, Hanover, New Hampshire 03755, USA
  • 3Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA

  • *wshelton@lsu.edu

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 105, Iss. 18 — 1 May 2022

Reuse & Permissions
Access Options
CHORUS

Article Available via CHORUS

Download Accepted Manuscript
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
×