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

Research output: Contribution to journalArticle

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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

Fingerprint

X ray absorption
Absorption spectra
absorption spectra
Excitation energy
Electronic structure
x rays
Doping (additives)
electronic structure
orbitals
excitation
La2CuO4
energy

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

First principles cluster calculation of X-ray absorption spectra of La2CuO4. / Eto, Mikio.

In: Physica B: Physics of Condensed Matter, Vol. 194-196, No. PART 2, 02.02.1994, p. 1565-1566.

Research output: Contribution to journalArticle

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