Physics – Condensed Matter – Superconductivity
Scientific paper
2001-04-28
Phys. Rev. Lett. 87, 087004 (2001).
Physics
Condensed Matter
Superconductivity
4 pages, 4 figures, Submitted to Phys Rev. Lett. on March 6, 2001; resubmission on April 26
Scientific paper
10.1103/PhysRevLett.87.087004
We present the results of fully-relaxed, full-potential electronic structure calculations for the new superconductor MgB2, and BeB2, NaB2, and AlB2, using density-functional-based methods. Our results described in terms of (i) density of states (DOS), (ii) band-structure, and (iii) the DOS and the charge density around the Fermi energy EF, clearly show the importance of B p-band for superconductivity. In particular, we show that around EF, the charge density in MgB2, BeB2 and NaB2 is planar and is associated with the B plane. For BeB2 and NaB2, our results indicate qualitative similarities but significant quantitative differences in their electronic structure due to different lattice constants a and c.
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