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Role of Boron p-Electrons and Holes in Superconducting MgB2, and other Diborides: A Fully-Relaxed, Full-Potential Electronic Structure Study | | Prabhakar P. Singh
; | | Date: |
28 Apr 2001 | | Journal: | Phys. Rev. Lett. 87, 087004 (2001). | | Subject: | Superconductivity; Materials Science | cond-mat.supr-con cond-mat.mtrl-sci | | 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. | | Source: | arXiv, cond-mat/0104563 | | Services: | Forum | Review | PDF | Favorites | |
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