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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

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ICMJE
MLA
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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.
Journal cover image

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