Band structure of MgB2 with different lattice constants

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    TRANSITION-TEMPERATURE;    SUPERCONDUCTIVITY;    BORON;   

DOI  :  10.1103/PhysRevB.65.012502

来源: SCIE

【 摘 要 】

We report a detailed study of the electronic structure of the MgB2 with different lattice constants by using the full-potential linearized augmented plane-wave method. It is found that the lattice parameters have great effect on the sigma band of boron. Our results indicate that increasing the lattice constant along the c axis will increase the density of states at the Fermi level, shift the sigma band upward, and increase the hole number in the sigma band. So, the superconducting transition temperature T-c will be raised correspondingly. Changing the lattice constant along a axis has the opposite effect to that of the c axis. Our result is in agreement with the experiment. A possible way of searching for higher T-c superconductor has been indicated, i.e., making MgB2 to have longer c axis and shorter a,b axis by doping.

【 授权许可】

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