The band structure of MgB${}_2$ with different lattice constants

Abstract

We report a detailed study of the electronic structure of the MgB${}_2$ with different lattice constants by using the full-potential linearized augmented plane wave(FPLAPW) method. It is found that the lattice parameters have great effect on the $\sigma$ band of Boron. Our results indicate that increasing lattice constant along the {\it c} axis will increase the density of states(DOS) at the Fermi level, making the $\sigma$ band upward shift, and increasing hole number in the $\sigma$ band. So, the superconducting transition temperature T${}_c$ will be raised correspondingly. Changing the lattice constant along {\it a} axis has an opposite effect to that of along {\it c} axis. Our result is in agreement with experiment. A possible way of searching for higher T${}_c$ superconductor has been indicated, i.e., making MgB${}_2$ to have longer {\it c} axis and shorter {\it a, b} axis by doping.

10 pages, 3 figures

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• Characterization of high-quality MgB2(0001) epitaxial films on Mg(0001)
• Pressure dependence of critical temperature in MgB2 and two bands Eliashberg theory
• Hydrogen in superconductors
• Crystal chemical simulation of superconductors on the basis of oxide and intermetallic layers