Role of boron p-electrons and holes in superconducting MgB2, and other diborides: a fully relaxed, full-potential electronic structure study.
We present the results of fully relaxed, full-potential electronic structure calculations for the new superconductor MgB (2), and BeB (2), NaB (2), and AlB (2), 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 E(F), clearly show the importance of B p-band for superconductivity. In particular, we show that around E(F), the charge density in MgB (2), BeB (2), and NaB (2) is planar and is associated with the B plane. For BeB (2) and NaB (2), we find significant differences in their electronic structure due to differences in the number of valence electrons and the lattice constants a and c.
Singh
P P
PP
Department of Physics, Indian Institute of Technology, Powai, Mumbai -400076, India.