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First-principles calculation of lattice dynamics and electron-phonon interaction in high pressure phase of solid iodine

✍ Scribed by N. Suzuki; H. Sakamoto; T. Oda; M. Shirai

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
206 KB
Volume
219-220
Category
Article
ISSN
0921-4526

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✦ Synopsis

Frozen-phonon calculations based on the full-potential linearized augmented-plane-wave method are performed for the X-point phonon modes of the high-pressure FCC phase of solid iodine which becomes a superconductor at T ,-~ 1 K. The longitudinal and the transverse phonon frequencies have been evaluated to be ~OL=231 cm-J and COT = 159 cm -~ , respectively, at 45 GPa. The phonon frequencies increase with increasing pressure. For example, we have obtained ~0L=260 cm-~ and OT=179 cm -~ at 64 GPa. The electron-phonon interaction is evaluated microscopically on the basis of the tight-binding scheme and then the phonon frequencies are calculated in the whole Brillouin zone by introducing appropriate short-range force constants. The results obtained are discussed in connection with pressure effects on superconductivity of FCC iodine.

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