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ID 17227
本文ファイル
著者
Hasegawa, T.
Kondo, T.
Kawashima, H.
Akimitsu, J.
キーワード
ab-initio calculation
phonon
cuprate
apical oxygen
NDC
物理学
抄録(英)
We have calculated the highest-energy infrared active Eu mode for three cuprate compounds with and without apical ions, in order to investigate the experimental energy-difference between T- and T′-structures. The calculated energies show the similar Cu-O bond length dependence to the experimental results. The calculated spin densities of the T-structure have more electrons in the dx2- y2 orbital than that of the T′-structure. This means that the CuO2 plane in the T-structure is compressed, in comparison with the T′-structure even with the same Cu-O bond length. This compression increases the energy of the Eu mode in the T-structure. This is the clear evidence that the block layer is important for the electronic state on the CuO2 plane.
掲載誌名
Physica B: Condensed Matter
383巻
1号
開始ページ
86
終了ページ
88
出版年月日
2006-08-15
出版者
Elsevier B.V.
ISSN
0921-4526
NCID
出版者DOI
言語
英語
NII資源タイプ
学術雑誌論文
広大資料タイプ
学術雑誌論文
DCMIタイプ
text
フォーマット
application/pdf
著者版フラグ
author
権利情報
Copyright (c) 2006 Elsevier B. V.
関連情報URL(IsVersionOf)
http://dx.doi.org/10.1016/j.physb.2006.03.065
部局名
総合科学研究科