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ID 17227
file
creator
Hasegawa, T.
Kondo, T.
Kawashima, H.
Akimitsu, J.
subject
ab-initio calculation
phonon
cuprate
apical oxygen
NDC
Physics
abstract
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.
journal title
Physica B: Condensed Matter
volume
Volume 383
issue
Issue 1
start page
86
end page
88
date of issued
2006-08-15
publisher
Elsevier B.V.
issn
0921-4526
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2006 Elsevier B. V.
relation is version of URL
http://dx.doi.org/10.1016/j.physb.2006.03.065
department
Graduate School of Integrated Arts and Sciences