Ab initio calculation of core-valence-valence Auger spectra in closed shell systems

G. Fratesi, M. I. Trioni, G. P. Brivio, S. Ugenti, E. Perfetto, and M. Cini
Phys. Rev. B 78, 205111 – Published 18 November 2008

Abstract

We propose an ab initio method to evaluate the core-valence-valence Auger spectrum of systems with filled valence bands. The method is based on the Cini-Sawatzky theory and aims at estimating the parameters by first-principles calculations in the framework of density-functional theory (DFT). Photoemission energies and the interaction energy for the two holes in the final state are evaluated by performing DFT simulations for the system with varied population of electronic levels. Transition matrix elements are taken from atomic results. The approach takes into account the nonsphericity of the density of states of the emitting atom, spin-orbit interaction in core and valence, and nonquadratic terms in the total-energy expansion with respect to fractional occupation numbers. It is tested on two benchmark systems, Zn and Cu metals, leading in both cases to L23M45M45 Auger peaks within 2 eV from the experimental ones. Detailed analysis is presented on the relative weight of the various contributions considered in our method, providing the basis for future development. Especially problematic is the evaluation of the hole-hole interaction for systems with broad valence bands: our method underestimates its value in Cu, while we obtain excellent results for this quantity in Zn.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 18 September 2008

DOI:https://doi.org/10.1103/PhysRevB.78.205111

©2008 American Physical Society

Authors & Affiliations

G. Fratesi1,2, M. I. Trioni2, G. P. Brivio1,2, S. Ugenti3,4, E. Perfetto1,5, and M. Cini3,4

  • 1Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via Cozzi 53, 20125 Milano, Italy
  • 2ETSF and CNISM, UdR Milano-Bicocca, Via Cozzi 53, 20125 Milano, Italy
  • 3Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica 1, I-00133 Roma, Italy
  • 4Laboratori Nazionali di Frascati, Istituto Nazionale di Fisica Nucleare, Via E. Fermi 40, 00044 Frascati, Italy
  • 5Unità CNISM, Università di Roma Tor Vergata, Via della Ricerca Scientifica 1, I-00133 Roma, Italy

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 78, Iss. 20 — 15 November 2008

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
×