Energy bandstructures of MgB2 and the related compounds

Abstract

Energy band structures are calculated for the new superconductor MgB${}_2$ and the related compounds by using the LDA and an FLAPW method. It is found that the strong three dimensional network in low-lying $\pi$ bands brings about two dimensional $\sigma$ holes in MgB${}_2$, which should be responsible for the superconductivity. The de Haas-van Alphen frequencies and the cyclotron masses are obtained for the Fermi surfaces. The $\sigma$ hole is not found in LiBC due to the less three dimensional network. MgB${}_2$C${}_2$ is found a semiconductor, but the top of the valence bands are similar to the $\sigma$ bands in MgB${}_2$. The total energy calculations are also performed for Mg${}_{1-x}$Al${}_x$B${}_2$ to investigate the structural phase instability, experimentally observed around $x=$10%.

9 pages, 9 figures, Accepted for publication in Physica C (the ISS2001 Proceedings)

References in corpus (11)

• Superconductivity of metallic boron in MgB_2
• Superconductivity of MgB2: Covalent Bonds Driven Metallic
• Electron-phonon interaction in the normal and superconducting states of MgB2
• Specific Heat of Mg ^{11}B_2
• Phonon dispersion and electron-phonon coupling in MgB_2 and AlB_2
• Single crystal MgB2 with anisotropic superconducting properties
• Direct evidence for a multiple superconducting gap in MgB2 from high-resolution photoemission spectroscopy
• Growth, structure analysis and anisotropic superconducting properties of MgB2 single crystals
• Evidence for Strong-coupling S-wave Superconductivity in MgB2 :11B NMR Study
• High-Resolution Photoemission Study of MgB2
• Bonding Nature in MgB2

Cited by in corpus (10)

• Electronic Structure, Electron-Phonon Coupling, and Multiband Effects in MgB2
• Correlation-enhanced electron-phonon coupling: Applications of GW and screened hybrid functional to bismuthates, chloronitrides, and other high Tc superconductors
• Definitive experimental evidence for two-band superconductivity in MgB2
• Specific heat evidence for two-gap superconductivity in ternary-iron silicide Lu${}_2$Fe${}_3$Si${}_5$
• Determination of the Fermi Surface of MgB${}_2$ by the de Haas-van Alphen effect
• de Haas-van Alphen effect investigation of the electronic structure of Al substituted MgB_2
• Damping of the de Haas-van Alphen oscillations in the superconducting state of MgB_2
• de Haas-van Alphen effect investigations of the electronic structure of pure and aluminum-doped MgB_2
• Characterization of high-quality MgB2(0001) epitaxial films on Mg(0001)
• Interpretation of the angular dependence of the de Haas-van Alphen effect in MgB_2