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We present the results of fully-relaxed, full-potential electronic structurecalculations for the new superconductor MgB2, and BeB2, NaB2, and AlB2, usingdensity-functional-based methods. Our results described in terms of (i) densityof states (DOS), (ii) band-structure, and (iii) the DOS and the charge densityaround the Fermi energy EF, clearly show the importance of B p-band forsuperconductivity. In particular, we show that around EF, the charge density inMgB2, BeB2 and NaB2 is planar and is associated with the B plane. For BeB2 andNaB2, our results indicate qualitative similarities but significantquantitative differences in their electronic structure due to different latticeconstants a and c.Comment: 4 pages, 4 figures, Submitted to Phys Rev. Lett. on March 6, 2001;  resubmission on April 2

physical review letters

Role of Boron<i>p</i>-Electrons and Holes in Superconducting<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>MgB</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>, and Other Diborides: A Fully Relaxed, Full-Potential Electronic Structure Study

Role of Boronp-Electrons and Holes in SuperconductingMgB2, and Other Diborides: A Fully Relaxed, Full-Potential Electronic Structure Study