Hole-doped, High-Temperature Superconductors LixBC, NaxBC and Cx : A Coherent-Potential-Based Prediction
Abstract
Using density-functional-based methods, we show that the hole-doped LixBC and NaxBC in P63/mmc crystal structure and Cx in graphite structure are capable of showing superconductivity, possibly with a Tc much higher than that of MgB2. We use full-potential methods to obtain the optimized lattice constants a and c, coherent-potential approximation to describe the effects of disorder, Gaspari-Gyorffy formalism to obtain the electron-phonon coupling constant λ, and Allen-Dynes equation to calculate Tc as a function of hole concentration in these alloys.
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