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
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
APA
Chicago
ICMJE
MLA
NLM
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