Electron-hole and plasmon excitations in $3d$ transition metals: Ab initio calculations and inelastic x-ray scattering measurements

Electron-hole and plasmon excitations in $3 d$ transition metals: Ab initio calculations and inelastic x-ray scattering measurements

I. G. Gurtubay, J. M. Pitarke, Wei Ku, A. G. Eguiluz, B. C. Larson, J. Tischler, P. Zschack, and K. D. Finkelstein

Phys. Rev. B 72, 125117 – Published 20 September 2005

Abstract

We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of $3 d$ transition metals. For small wave vectors, a plasmon peak is observed which is well described by our calculations. At large wave vectors, both theory and experiment exhibit characteristic low-energy electron-hole excitations of $d$ character which correlate with the presence of $d$ bands below and above the Fermi level. Our calculations, which have been carried out in the random-phase and adiabatic local-density approximations, are found to be in remarkable agreement with the measured dynamical structure factors of Sc and Cr at energies below the semicore onset energy ( $M$ edge) of these materials.

5 More

Received 4 May 2005

DOI:https://doi.org/10.1103/PhysRevB.72.125117

Authors & Affiliations

I. G. Gurtubay¹, J. M. Pitarke^1,2, Wei Ku³, A. G. Eguiluz^4,5, B. C. Larson⁵, J. Tischler⁵, P. Zschack⁶, and K. D. Finkelstein⁷

¹Materia Kondentsatuaren Fisika Saila, Zientzi Fakultatea, Euskal Herriko Unibertsitatea, 644 Posta kutxatila, E-48080 Bilbo, Basque Country, Spain
²Donostia International Physics Center (DIPC) and Unidad de Física Materiales CSIC-UPV/EHU, Manuel de Lardizabal Pasealekua, E-20018 Donostia, Basque Country, Spain
³Department of Physics, Brookhaven National Laboratory, Building 510, Upton, New York 11973-5000, USA and Department of Physics and Astronomy, SUNY Stony Brook, Stony Brook, New York 11794-3800, USA
⁴Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996-1200, USA
⁵Condensed Matter Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6030, USA
⁶Frederick Seitz Materials Research Laboratory, University of Illinois, Urbana-Champaign, Illinois 61801, USA
⁷CHESS, Cornell University, Ithaca, New York 14853, USA

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand

Issue

Vol. 72, Iss. 12 — 15 September 2005

Reuse & Permissions

Access Options

Author publication services for translation and copyediting assistance advertisement

Physical Review B

covering condensed matter and materials physics