Physics – Condensed Matter – Superconductivity
Scientific paper
2008-05-17
Physics
Condensed Matter
Superconductivity
6 pages and 11 figures
Scientific paper
10.1143/JPSJ.77.104712
By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range above 17 GPa. In this structure, doubly degenerated optical phonon modes, in which the neighboring silicon atoms oscillate alternately in a silicon plane, show prominently strong interaction with the conduction electrons. In addition there exists a softened optical mode (out-of-plan motion of silicon atoms), whose strength of the electron-phonon interaction is nearly the same as the above mode. The density of states at the Fermi level in the AlB$_2$ structure is higher than that in the trigonal structure. These findings and the estimation of the transition temperature strongly suggest that higher $T_{\rm c}$ is expected in the AlB$_2$ structure than the trigonal structures which are known so far.
Ishikawa Tadashi
Kusakabe Koichi
Nagara Hitose
Nakanishi Akitaka
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