Ab-initio studies of electronic and spectroscopic properties of MgO, ZnO and CdO

A. Schleife, C. Rödl, F. Fuchs, J. Furthmüller, F. Bechstedt, P. H. Jefferson, T. D. Veal, C. F. McConville, L. F.J. Piper, A. DeMasi, K. E. Smith, H. Lösch, R. Goldhahn, C. Cobet, J. Zúñiga-Pérez, V. Muñoz-Sanjosé

Research output: Contribution to journalArticlepeer-review

Abstract

We present ab-initio calculations of excited-state properties within single-particle and two-particle approaches in comparison with corresponding experimental results. For the theoretical treatment of the electronic structure, we compute eigenvalues and eigenfunctions by using a spatially nonlocal exchange-correlation potential. From this starting point, quasiparticle energies within the fully frequency-dependent GoWo approximation are obtained. By solving the Bethe-Salpeter equation, we evaluate optical properties, including the electron-hole attraction and the local-field effects. The results are compared with experimental spectra from soft X-ray emission, as well as from X-ray photoelectron spectroscopy or ellipsometry measurements. In more detail, we compute the valenceband densities of states, bound excitons, and the dielectric function. For the latter, we discuss both the absorption edge and higher critical points.

Original languageEnglish (US)
Pages (from-to)2811-2815
Number of pages5
JournalJournal of the Korean Physical Society
Volume53
Issue number5 PART 2
DOIs
StatePublished - Nov 2008
Externally publishedYes

Keywords

  • Ab initio calculations
  • Density functional theory
  • Density of states
  • Dielectric function
  • Excitons
  • II-VI semiconductors
  • Quasiparticles
  • X-ray emission
  • X-ray photoelectron spectroscopy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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