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
APA
Chicago
ICMJE
MLA
NLM
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