TY - JOUR

T1 - First-principles calculation of lattice dynamics and electron-phonon interaction in high pressure phase of solid iodine

AU - Suzuki, N.

AU - Sakamoto, H.

AU - Oda, T.

AU - Shirai, M.

N1 - Funding Information:
We would like to thank Prof. K. Amaya and Dr. K. Shimizu of Osaka University for useful discussion. Thanks are also due to Prof. A. Yanase and Prof. H. Harima of University of Osaka Prefecture for providing us with their FLAPW program. This work is supported by Grant-in-Aid for Scientific Research (C) (No. 640476) from the Ministry of Education, Science and Culture, Japan.

PY - 1996/4/1

Y1 - 1996/4/1

N2 - 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 ωL=231 cm-1 and ωT=159 cm-1, respectively, at 45 GPa. The phonon frequencies increase with increasing pressure. For example, we have obtained ωL=260 cm-1 and ωT=179 cm-1 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.

AB - 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 ωL=231 cm-1 and ωT=159 cm-1, respectively, at 45 GPa. The phonon frequencies increase with increasing pressure. For example, we have obtained ωL=260 cm-1 and ωT=179 cm-1 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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U2 - 10.1016/0921-4526(96)00776-4

DO - 10.1016/0921-4526(96)00776-4

M3 - Article

AN - SCOPUS:0030122516

VL - 219-220

SP - 454

EP - 456

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

SN - 0921-4526

IS - 1-4

ER -