First-principles calculation of the KLL Auger transition energy in 3d transition metals

T. Ishii, L. Kövér, Z. Berényi, I. Cserny, H. Ikeno, H. Adachi, W. Drube

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

A first-principles, fully relativistic, many electron method was applied to the calculation of the multiplet energies in the KLL Auger transition of 3d transition metals from chromium to copper (Z=24-29). The method is a configuration interaction (CI) method, combined with a fully relativistic molecular orbital (MO) theory using four-component MOs. Coulomb and spin-orbit interactions are fully considered in the active CI space with no adjustable parameters. All integrals in matrix elements are numerically calculated. The models of a free atom and a metal cluster having 13-19 atoms were used. The calculated multiplet splittings showed a systematic increase as the atomic number increased over the range from the KL23L23, KL 1L23, to the KL1L1 configurations. The trend originated from the increase in orbital contraction. The results obtained using metal clusters had smaller multiplet splittings between the 3P2(KL3L3) and 1S 0(KL2L2) terms than in the case of free-atom models by about 0.2eV. Two final-state configurations were compared to see the effect of CI in the KL23L23 multiplets. The calculated energies were well comparable to the experimentally obtained peak positions. The 1S0 terms largely shifted by the inclusion of the CI with the KL1L1 configuration.

Original languageEnglish
Pages (from-to)451-455
Number of pages5
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume137-140
Issue numberSPEC. ISS.
DOIs
Publication statusPublished - Jul 2004

Fingerprint

configuration interaction
Transition metals
fine structure
transition metals
Atoms
metal clusters
Metals
configurations
Chromium
Molecular orbitals
atoms
energy
Copper
Orbits
spin-orbit interactions
contraction
chromium
molecular orbitals
Electrons
inclusions

Keywords

  • First-principles calculation
  • Fully relativistic calculation
  • KLL Auger spectra
  • Molecular orbital
  • Multiplet structure

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

First-principles calculation of the KLL Auger transition energy in 3d transition metals. / Ishii, T.; Kövér, L.; Berényi, Z.; Cserny, I.; Ikeno, H.; Adachi, H.; Drube, W.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 137-140, No. SPEC. ISS., 07.2004, p. 451-455.

Research output: Contribution to journalArticle

Ishii, T. ; Kövér, L. ; Berényi, Z. ; Cserny, I. ; Ikeno, H. ; Adachi, H. ; Drube, W. / First-principles calculation of the KLL Auger transition energy in 3d transition metals. In: Journal of Electron Spectroscopy and Related Phenomena. 2004 ; Vol. 137-140, No. SPEC. ISS. pp. 451-455.
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