Core-hole effect on dipolar and quadrupolar transitions of SrTiO3 and BaTiO3 at Ti K edge

Tomoyuki Yamamoto*, Teruyasu Mizoguchi, Isao Tanaka

*この研究の対応する著者

研究成果: Article査読

49 被引用数 (Scopus)

抄録

Experimental pre-edge fine structures in the x-ray absorption spectra of SrTiO3 and BaTiO3 at Ti K edge are successfully reproduced within the framework of first-principles one-electron theory using the full-potential augmented plane wave plus local orbitals method. The importance of the following two points has been demonstrated: (1) proper inclusion of a Ti 1s core-hole using a large supercell, and (2) consideration of both dipolar and quadrupolar transitions. The core-hole effect is found to be more significant for quadrupolar transitions that form the first two peaks of the pre-edge structure, i.e., p1 to p2. They correspond to t2g and eg bands of the core-holed Ti. The other two peaks, p3 and p4, are found to be entirely due to the dipolar transition.

本文言語English
論文番号245113
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
71
24
DOI
出版ステータスPublished - 2005 6 15
外部発表はい

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

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