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

研究成果: Article査読

抄録

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.

本文言語English
ページ(範囲)1565-1566
ページ数2
ジャーナルPhysica B: Physics of Condensed Matter
194-196
PART 2
DOI
出版ステータスPublished - 1994 2月 2

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学
  • 電子工学および電気工学

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