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.
| Original language | English |
|---|---|
| Pages (from-to) | 86-88 |
| Number of pages | 3 |
| Journal | Physica B: Condensed Matter |
| Volume | 383 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Aug 15 2006 |
| Externally published | Yes |
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Keywords
- Ab initio calculation
- Apical oxygen
- Cuprate
- Phonon
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
Cite this
Lattice dynamics calculation of infrared active modes of cuprate superconductors. / Hasegawa, T.; Ogita, N.; Kondo, T.; Kawashima, H.; Akimitsu, Jun; Udagawa, M.
In: Physica B: Condensed Matter, Vol. 383, No. 1, 15.08.2006, p. 86-88.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Lattice dynamics calculation of infrared active modes of cuprate superconductors
AU - Hasegawa, T.
AU - Ogita, N.
AU - Kondo, T.
AU - Kawashima, H.
AU - Akimitsu, Jun
AU - Udagawa, M.
PY - 2006/8/15
Y1 - 2006/8/15
N2 - 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.
AB - 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.
KW - Ab initio calculation
KW - Apical oxygen
KW - Cuprate
KW - Phonon
UR - http://www.scopus.com/inward/record.url?scp=33746768211&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33746768211&partnerID=8YFLogxK
U2 - 10.1016/j.physb.2006.03.065
DO - 10.1016/j.physb.2006.03.065
M3 - Article
VL - 383
SP - 86
EP - 88
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
SN - 0921-4526
IS - 1
ER -