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Phys. Rev. Lett. 86, 4656–4659 (2001)

Superconductivity of Metallic Boron in MgB2

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J. Kortus1,2,*, I. I. Mazin2, K. D. Belashchenko3, V. P. Antropov3, and L. L. Boyer2
1Georgetown University, Washington, D.C. 20057
2Center for Computational Materials Science, Code 6390, Naval Research Laboratory, Washington, D.C. 20375
3Ames Laboratory, ISU, Ames, Iowa 50011

Received 29 January 2001; published in the issue dated 14 May 2001

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. Together with high phonon frequencies, which we estimate via zone-center frozen phonon calculations to be between 300 and 700cm-1, this produces a high critical temperature, consistent with recent experiments. Thus MgB2 can be viewed as an analog of the long sought, but still hypothetical, superconducting metallic hydrogen.

© 2001 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.86.4656
DOI:
10.1103/PhysRevLett.86.4656
PACS:
74.20.Fg, 71.18.+y, 74.25.Jb, 74.70.Ad

*Current address: MPI für Festkörperforschung, Postfach 80065, D-70506 Stuttgart, Germany.