Lattice dynamics calculation of infrared active modes of cuprate superconductors

T. Hasegawa, N. Ogita, T. Kondo, H. Kawashima, J. Akimitsu, M. Udagawa

Research output: Contribution to journalArticlepeer-review


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 languageEnglish
Pages (from-to)86-88
Number of pages3
JournalPhysica B: Condensed Matter
Issue number1
Publication statusPublished - Aug 15 2006
Externally publishedYes


  • Ab initio calculation
  • Apical oxygen
  • Cuprate
  • Phonon

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering


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