The band structure of MgB$_{2}$ with different lattice constants

Details The band structure of MgB$_{2}$ with different lattice constants The band structure of MgB$_{2}$ with different lattice constants

2001-04-12

arxiv.org/abs/cond-mat/0104216v3

Phys. Rev. B 65, 012502 (2002)

Physics

Condensed Matter

Materials Science

10 pages, 3 figures

Scientific paper

10.1103/PhysRevB.65.012502

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.

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