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Phys Rev Lett
May 2001
Georgetown University, Washington, D.C. 20057 and Center for Computational Materials Science, Code 6390, Naval Research Laboratory, Washington, D.C. 20375.
Boron in MgB2 forms stacks of honeycomb layers with magnesium as a space filler. Band structure calculations indicate that Mg is substantially ionized, and the bands at the Fermi level derive mainly from B orbitals. Strong bonding with an ionic component and considerable metallic density of states yield a sizable electron-phonon coupling.
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