Lattice dynamics calculation of infrared active modes of cuprate superconductors
Physica B: Condensed Matter Volume 383 Issue 1
Page 86-88
published_at 2006-08-15
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| File | |
| Title ( eng ) |
Lattice dynamics calculation of infrared active modes of cuprate superconductors
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| Creator |
Hasegawa T.
Kondo T.
Kawashima H.
Akimitsu J.
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| Source Title |
Physica B: Condensed Matter
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| Volume | 383 |
| Issue | 1 |
| Start Page | 86 |
| End Page | 88 |
| 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.
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| Keywords |
ab-initio calculation
phonon
cuprate
apical oxygen
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| NDC |
Physics [ 420 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
Elsevier B.V.
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| Date of Issued | 2006-08-15 |
| Rights |
Copyright (c) 2006 Elsevier B. V.
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| Publish Type | Author’s Original |
| Access Rights | open access |
| Source Identifier |
[NCID] AA10673546
[ISSN] 0921-4526
[DOI] 10.1016/j.physb.2006.03.065
[DOI] http://dx.doi.org/10.1016/j.physb.2006.03.065
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