Possiblity of superconductivity in Intercalation compound Related to MgB_2

摘要

We investigated the electronic structure of MgB_2 and intercalation compouns,MgBX(X=Li,Be,C),with fully relaxed crystal structure by using density functional theory.The compounds MgBLi and MgBBe could be similar two-band superconductors to MgB_2 because the Fermi surface crosses sigma and pi bands.Our results indicate that changeing the lattice constants,hole or electron doping,and stacking of B-X effect the energy levels of the sigma and pi bands in MgBX compound.