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Precise tight-binding description of the band structure of MgB2

Publication ,  Journal Article
Papaconstantopoulos, DA; Mehl, MJ
Published in: Physical Review B Condensed Matter and Materials Physics
November 1, 2001

We present a careful recasting of first-principles band-structure calculations for MgB2 in a nonorthogonal sp-tight-binding (TB) basis. Our TB results almost exactly reproduce our full-potential linearized augmented plane-wave results for the energy bands, the densities of states, and the total energies. Our procedure generates transferable Slater-Koster parameters that should be useful for other studies of this important material.

Duke Scholars

Michael J Mehl
Author Michael J Mehl Thomas Lord Department of Mechanical Engineering and Materia ...

Published In

Physical Review B Condensed Matter and Materials Physics

ISSN

0163-1829

Publication Date

November 1, 2001

Volume

64

Issue

17

Start / End Page

1725101 / 1725104
 

Citation

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Chicago
ICMJE
MLA
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Papaconstantopoulos, D. A., & Mehl, M. J. (2001). Precise tight-binding description of the band structure of MgB2. Physical Review B Condensed Matter and Materials Physics, 64(17), 1725101–1725104.
Papaconstantopoulos, D. A., and M. J. Mehl. “Precise tight-binding description of the band structure of MgB2.” Physical Review B Condensed Matter and Materials Physics 64, no. 17 (November 1, 2001): 1725101–4.
Papaconstantopoulos DA, Mehl MJ. Precise tight-binding description of the band structure of MgB2. Physical Review B Condensed Matter and Materials Physics. 2001 Nov 1;64(17):1725101–4.
Papaconstantopoulos, D. A., and M. J. Mehl. “Precise tight-binding description of the band structure of MgB2.” Physical Review B Condensed Matter and Materials Physics, vol. 64, no. 17, Nov. 2001, pp. 1725101–04.
Papaconstantopoulos DA, Mehl MJ. Precise tight-binding description of the band structure of MgB2. Physical Review B Condensed Matter and Materials Physics. 2001 Nov 1;64(17):1725101–1725104.

Published In

Physical Review B Condensed Matter and Materials Physics

ISSN

0163-1829

Publication Date

November 1, 2001

Volume

64

Issue

17

Start / End Page

1725101 / 1725104