First-principles calculations of optical absorption spectra of atoms in the vacuum and crystals

Kaoru Ohno, Miou Furuya, Soh Ishii, Yoshifumi Noguchi, Shohei Iwata, Yoshiyuki Kawazoe, Shinichiro Nagasaka, Takehisa Yoshinari, Yoshio Takahashi

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

Starting from the GW approximation (GWA) beyond the density functional theory and taking into account the excitonic effect, we have determined optical properties of isolated Zn atom and also Cu impurity atom in NaCl crystal. In the representation of single electron wave functions, we have used the all-electron mixed basis approach in which both plane waves and atomic orbitals are used as a basis set. The resulting quasipartile energies and optical absorption spectra are compared with available experimental data.

Original languageEnglish
Pages (from-to)125-129
Number of pages5
JournalComputational Materials Science
Volume36
Issue number1-2
DOIs
Publication statusPublished - 2006 May
Externally publishedYes

Keywords

  • Bethe-Salpeter equation
  • First-principles
  • Many-body perturbation theory
  • Optical absorption spectra
  • Quasiparticle energy

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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