2001/02/15 by K. D. Belashchenko, Mark van Schilfgaarde, M. van Schilfgaarde +2 · 3 citations
Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Superconductivity in MgB2 and Alloys #Thermal Expansion and Ionic Conductivity #cond-mat
paper · pdf · doi:10.1103/physrevb.64.092503
published as Phys. Rev. B 64, 092503 (2001). · 4 pages in revtex, 3 figures in 4 separate EPS files
arxiv created 2001/02/15 · openalex publication_date 2001/08/07 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band-structure techniques. Analysis of the transformation of the band structure for the hypothetical series of graphite--primitive graphite--primitive graphitelike boron--intercalated boron, shows that the band structure of MgB2 is graphitelike, with \ensuremathπ bands falling deeper than in ordinary graphite. These bands possess a typically delocalized and metallic, as opposed to covalent, character. The in-plane \ensuremathσ bands retain their two-dimensional (2D) covalent character, but exhibit a metallic hole-type conductivity. The coexistence of 2D covalent in-plane and three-dimensional (3D) metallic-type interlayer conducting bands is a peculiar feature of MgB2. We analyze the 2D and 3D features of the band structure of MgB2 and related compounds, and their contributions to conductivity.