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- Title
Possibility of superconductivity in intercalation compound related to MgB<sub>2</sub>.
- Authors
Kato, Nobuhiko; Nagao, Hidemi; Nishikawa, Kiyoshi; Nishidate, Kazume; Endo, Kazunaka
- Abstract
We investigated the electronic structure of MgB2 and intercalation compounds, MgBX (X = Li, Be, C), with fully relaxed crystal structure by using density functional theory. The compounds MgBLi and MgBBe could be similar two-band superconductors to MgB2 because the Fermi surface crosses σ and π bands. Our results indicate that changing the lattice constants, hole or electron doping, and stacking of B—X effect the energy levels of the σ and π bands in MgBX compounds. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
- Subjects
ELECTRONIC structure; CLATHRATE compounds; CRYSTALS; DENSITY functionals
- Publication
International Journal of Quantum Chemistry, 2004, Vol 96, Issue 5, p457
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.10625