Role of Boron p-Electrons and Holes in Superconducting MgB2, and Other Diborides: A Fully Relaxed, Full-Potential Electronic Structure Study
Prabhakar P. Singh
DOI 10.1103/PhysRevLett.87.087004 · Physical Review Letters
Active bibliographic source — not scientific approval
Bibliographic access preserves source history; it does not approve extracted materials or validate reported claims. Review warnings on each occurrence separately.
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, we find significant differences in their electronic structure due to differences in the number of valence electrons and the lattice constants a and c.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | Pressure not reported | unknown |
Similar papers
Superconductivity and topological properties of MgB2-type diborides from first principles
similarity 0.97Yipeng An et al.
Source status unknown — claims are unverified
High-temperature superconductivity in electrides dominated by hybridized p-orbital-like electride states
similarity 0.97Zhao Liu et al.
Source status unknown — claims are unverified
Structural and superconducting properties of MgB2−xBex
similarity 0.97J. S. Ahn et al.
Source status unknown — claims are unverified
High-temperature multigap superconductivity in two-dimensional metal borides
similarity 0.97Cem Sevik et al.
Source status unknown — claims are unverified
Superconductivity of MgB2 under ultrahigh pressure: A first-principles study
similarity 0.97Yanchao Wang et al.
Source status unknown — claims are unverified
Superconducting properties of well-shaped MgB2 single crystals
similarity 0.97Kijoon H. P. Kim et al.
Source status unknown — claims are unverified