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arXiv 0906.2613cond-mat.supr-con
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各向异性Eliashberg理论预测CaB2的超导性质

Prediction of superconducting properties of CaB2 using anisotropic Eliashberg theory

Hyoung Joon Choi, Steven G. Louie, Marvin L. Cohen

摘要:

基于从头算赝势密度泛函计算得到的电子结构、声子结构和电子-声子相互作用,采用完全各向异性Eliashberg方法研究了假设简单六方晶系CaB 2的超导性质.得到了超导转变温度Tc、费米面上的超导能隙Δ(k)和比热,并与MgB_2的相应性质进行了比较。我们的研究结果表明,CaB 2将具有更高的Tc和更强的双能隙性质,在sigma带中具有更大的Delta(k),但在pi带中具有比MgB 2更小的Delta(k)。

英文摘要:

Superconducting properties of hypothetical simple hexagonal CaB2 are studied using the fully anisotropic Eliashberg formalism based on electronic and phononic structures and electron-phonon interactions which are obtained from ab initio pseudopotential density functional calculations. The superconducting transition temperature Tc, the superconducting energy gap Delta(k) on the Fermi surface, and the specific heat are obtained and compared with corresponding properties of MgB2. Our results suggest that CaB2 will have a higher Tc and a stronger two-gap nature, with a larger Delta(k) in the sigma bands but a smaller Delta(k) in the pi bands than MgB2.

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