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First-Principles Calculation of Lattice Dynamics of bcc and hcp Iron Under High Pressures |
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| Authors: | N. Suzuki T. Souraku I. Hamada T. Takezawa |
| Affiliation: | 1. Division of Materials Physics, Department of Physical Science, Graduate School of Engineering Science , Osaka University , 1-3 Machikaneyama-cho, Toyonaka , 560-8531 , Japan Fax: E-mail: suzuki@mp.es.osaka-u.ac.jp;2. Division of Materials Physics, Department of Physical Science, Graduate School of Engineering Science , Osaka University , 1-3 Machikaneyama-cho, Toyonaka , 560-8531 , Japan |
| Abstract: | Lattice dynamics and electron-phonon coupling are calculated for non-magnetic hcp iron at 100 GPa by a first-principles linear response full-potential LMTO method. Superconducting transition temperature is estimated to be less than 0.5 K. For ferromagnetic bcc iron lattice dynamical calculations are performed for 9.8 GPa as well as for ambient pressure. The results of calculation reproduce well the pressure dependence of phonon dispersion curves observed by neutron scattering measurements. |
| Keywords: | Non-magnetic Hcp Iron Ferromagnetic Bcc Iron Linear Response Full-potential Lmto Method Lattice Dynamics Electron-Phonon Coupling Superconductivity |