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Precise tight-binding description of the band structure of (formula presented)

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

We present a careful recasting of first-principles band-structure calculations for (formula presented) in a nonorthogonal (formula presented)-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. © 2001 The American Physical Society.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 2001

Volume

64

Issue

17

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Papaconstantopoulos, D. A., & Mehl, M. J. (2001). Precise tight-binding description of the band structure of (formula presented). Physical Review B - Condensed Matter and Materials Physics, 64(17). https://doi.org/10.1103/PhysRevB.64.172510
Papaconstantopoulos, D. A., and M. J. Mehl. “Precise tight-binding description of the band structure of (formula presented).” Physical Review B - Condensed Matter and Materials Physics 64, no. 17 (January 1, 2001). https://doi.org/10.1103/PhysRevB.64.172510.
Papaconstantopoulos DA, Mehl MJ. Precise tight-binding description of the band structure of (formula presented). Physical Review B - Condensed Matter and Materials Physics. 2001 Jan 1;64(17).
Papaconstantopoulos, D. A., and M. J. Mehl. “Precise tight-binding description of the band structure of (formula presented).” Physical Review B - Condensed Matter and Materials Physics, vol. 64, no. 17, Jan. 2001. Scopus, doi:10.1103/PhysRevB.64.172510.
Papaconstantopoulos DA, Mehl MJ. Precise tight-binding description of the band structure of (formula presented). Physical Review B - Condensed Matter and Materials Physics. 2001 Jan 1;64(17).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 2001

Volume

64

Issue

17

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences