First principles cluster calculation of X-ray absorption spectra of La2CuO4

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The X-ray absorption spectra are calculated from first principles, taking cluster models of CuO6 and Cu2O11 for La2-xSrxCuO4. The excitation energy for Cu 2p → 3d, which is calculated by the LDA transition state method, is in good agreement with the recent experimental results. It indicates that (i) the cluster models are suitable for investigating the local properties of the strongly-correlated electronic structure and (ii) some amount of the dopant holes exist in the a1g orbital including Cu d3z2-r2.

Original languageEnglish
Pages (from-to)1565-1566
Number of pages2
JournalPhysica B: Physics of Condensed Matter
Volume194-196
Issue numberPART 2
DOIs
Publication statusPublished - 1994 Feb 2

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

Fingerprint Dive into the research topics of 'First principles cluster calculation of X-ray absorption spectra of La<sub>2</sub>CuO<sub>4</sub>'. Together they form a unique fingerprint.

  • Cite this