Tight-binding Hamiltonians for realistic electronic structure calculations
Publication
, Journal Article
Papaconstantopoulos, DA; Lach-Hab, M; Mehl, MJ
Published in: Physica B: Condensed Matter
February 1, 2001
This article, written in honor of Eleftherios N. Economou, contains a short summary of work one of us carried out some 20 years ago in collaboration with Lefteris and reports on recent developments on the use of tight-binding Hamiltonians to perform accurate and efficient electronic structure calculations. More specifically, in this work we use the newly developed NRL tight-binding method to explore the existence of metastable phases in transition metals, present new Slater-Koster parametrizations of cubic perovskite materials and provide an extension of the Slater-Koster approach that includes the spin-orbit interaction. © 2001 Elsevier Science B.V.
Duke Scholars
Published In
Physica B: Condensed Matter
DOI
ISSN
0921-4526
Publication Date
February 1, 2001
Volume
296
Issue
1-3
Start / End Page
129 / 137
Related Subject Headings
- General Physics
- 5104 Condensed matter physics
- 0303 Macromolecular and Materials Chemistry
- 0206 Quantum Physics
- 0204 Condensed Matter Physics
Citation
APA
Chicago
ICMJE
MLA
NLM
Papaconstantopoulos, D. A., Lach-Hab, M., & Mehl, M. J. (2001). Tight-binding Hamiltonians for realistic electronic structure calculations. Physica B: Condensed Matter, 296(1–3), 129–137. https://doi.org/10.1016/S0921-4526(00)00790-0
Papaconstantopoulos, D. A., M. Lach-Hab, and M. J. Mehl. “Tight-binding Hamiltonians for realistic electronic structure calculations.” Physica B: Condensed Matter 296, no. 1–3 (February 1, 2001): 129–37. https://doi.org/10.1016/S0921-4526(00)00790-0.
Papaconstantopoulos DA, Lach-Hab M, Mehl MJ. Tight-binding Hamiltonians for realistic electronic structure calculations. Physica B: Condensed Matter. 2001 Feb 1;296(1–3):129–37.
Papaconstantopoulos, D. A., et al. “Tight-binding Hamiltonians for realistic electronic structure calculations.” Physica B: Condensed Matter, vol. 296, no. 1–3, Feb. 2001, pp. 129–37. Scopus, doi:10.1016/S0921-4526(00)00790-0.
Papaconstantopoulos DA, Lach-Hab M, Mehl MJ. Tight-binding Hamiltonians for realistic electronic structure calculations. Physica B: Condensed Matter. 2001 Feb 1;296(1–3):129–137.
Published In
Physica B: Condensed Matter
DOI
ISSN
0921-4526
Publication Date
February 1, 2001
Volume
296
Issue
1-3
Start / End Page
129 / 137
Related Subject Headings
- General Physics
- 5104 Condensed matter physics
- 0303 Macromolecular and Materials Chemistry
- 0206 Quantum Physics
- 0204 Condensed Matter Physics