Possibility of superconductivity in graphite intercalated with alkaline earths investigated with density functional theory

Details Possibility of superconductivity in graphite intercalated with alkaline earths investigated with density functional theory Possibility of superconductivity in graphite intercalated with alkaline earths investigated with density functional theory

2006-06-14

arxiv.org/abs/cond-mat/0606372v1

Physics

Condensed Matter

Superconductivity

9 pages

Scientific paper

10.1103/PhysRevB.74.094507

Using density functional theory we investigate the occurrence of superconductivity in AC$_6$ with A=Mg,Ca,Sr,Ba. We predict that at zero pressure, Ba and Sr should be superconducting with critical temperatures (T$_c$) 0.2 K and 3.0 K, respectively. We study the pressure dependence of T$_c$ assuming the same symmetry for the crystal structures at zero and finite pressures. We find that the SrC$_6$ and BaC$_6$ critical temperatures should be substantially enhanced by pressure. On the contrary, for CaC$_6$ we find that in the 0 to 5 GPa region, T$_c$ weakly increases with pressure. The increase is much smaller than what shown in several recent experiments. Thus we suggest that in CaC$_6$ a continous phase transformation, such as an increase in staging, occurs at finite pressure. Finally we argue that, although MgC$_6$ is unstable, the synthesis of intercalated systems of the kind Mg$_x$Ca$_{1-x}$C$_y$ could lead to higher critical temperatures.

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