Physics – Condensed Matter – Superconductivity
Scientific paper
2004-09-22
Physica C 424, 116 (2005)
Physics
Condensed Matter
Superconductivity
8 pages, 8 figures
Scientific paper
10.1016/j.physc.2005.05.002
Heavy carbon doping of MgB$_2$ is studied by first principles electronic structure studies of two types, an ordered supercell (Mg(B$_{1-x}$C$_{x}$)$_{2}$,x=0.0833) and also the coherent potential approximation method that incorporates effects of B-C disorder. For the ordered model, the twofold degenerate $\sigma$-bands that are the basis of the high temperature superconductivity are split by 60 meV (i.e.7 meV/%C) and the $\sigma$ Fermi cylinders contain 0.070 holes/cell, compared to 0.11 for MgB$_2$. A virtual crystal treatment tends to overestimate the rate at which $\sigma$ holes are filled by substitutional carbon. The coherent potential approximation (CPA) calculations give the same rate of band filling as the supercell method. The occupied local density of states of C is almost identical to that of B in the upper 2 eV of the valence bands, but in the range -8 eV to -2 eV, C has a considerably larger density of states. The calculations indicate that the $\sigma$ Fermi surface cylinders pinch off at the zone center only above the maximum C concentration x ~ 0.10. These results indicate that Mg(B$_{1-x}$C$_{x}$)$_{2}$ as well as Mg$_{1-x}$Al$_x$B$_2$ is a good system in which to study the evolution of the unusual electron-phonon coupling character and strength as the crucial $\sigma$ hole states are filled.
Kasinathan Deepa
Lee Kuang Wu
Pickett Warren E.
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