Role of Boron p-Electrons and Holes in Superconducting MgB2, and other Diborides: A Fully-Relaxed, Full-Potential Electronic Structure Study

Abstract

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.

4 pages, 4 figures, Submitted to Phys Rev. Lett. on March 6, 2001; resubmission on April 26

References in corpus (1)

• Boron Isotope Effect in Superconducting MgB${}_2$

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• Acoustical-Mode-Driven Electron-Phonon Coupling in Transition-Metal Diborides
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• Anisotropic, Fermi-Surface-Induced Variation in T_c in MgB_2 Alloys
• Is Delta_{pi}-gap-only superconductivity possible in Mg_{1-x}Al_{x}B_{2} and Mg(B_{1-y}C_{y})_{2} alloys?
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