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Transferable tight-binding parameters for ferromagnetic and paramagnetic iron

Publication ,  Journal Article
Bacalis, NC; Papaconstantopoulos, DA; Mehl, MJ; Lach-Hab, M
Published in: Physica B: Condensed Matter
February 1, 2001

We construct transferable tight-binding (TB) parameters for ferromagnetic and paramagnetic iron by fitting the total energy and the electronic band structure to three prototype crystal structures of Fe (BCC, both ferromagnetic and paramagnetic; and FCC, paramagnetic only) calculated by the general-potential linearized augmented plane wave (LAPW) method. We use these TB parameters to calculate the total energy and other properties of Fe in various other crystal structures, which we compare with independent LAPW results. The agreement between LAPW and TB results is very good, suggesting a realistic parametric physical description in the tight-binding approximation for any structure of Fe. © 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

125 / 128

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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Chicago
ICMJE
MLA
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Bacalis, N. C., Papaconstantopoulos, D. A., Mehl, M. J., & Lach-Hab, M. (2001). Transferable tight-binding parameters for ferromagnetic and paramagnetic iron. Physica B: Condensed Matter, 296(1–3), 125–128. https://doi.org/10.1016/S0921-4526(00)00789-4
Bacalis, N. C., D. A. Papaconstantopoulos, M. J. Mehl, and M. Lach-Hab. “Transferable tight-binding parameters for ferromagnetic and paramagnetic iron.” Physica B: Condensed Matter 296, no. 1–3 (February 1, 2001): 125–28. https://doi.org/10.1016/S0921-4526(00)00789-4.
Bacalis NC, Papaconstantopoulos DA, Mehl MJ, Lach-Hab M. Transferable tight-binding parameters for ferromagnetic and paramagnetic iron. Physica B: Condensed Matter. 2001 Feb 1;296(1–3):125–8.
Bacalis, N. C., et al. “Transferable tight-binding parameters for ferromagnetic and paramagnetic iron.” Physica B: Condensed Matter, vol. 296, no. 1–3, Feb. 2001, pp. 125–28. Scopus, doi:10.1016/S0921-4526(00)00789-4.
Bacalis NC, Papaconstantopoulos DA, Mehl MJ, Lach-Hab M. Transferable tight-binding parameters for ferromagnetic and paramagnetic iron. Physica B: Condensed Matter. 2001 Feb 1;296(1–3):125–128.
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

125 / 128

Related Subject Headings

  • General Physics
  • 5104 Condensed matter physics
  • 0303 Macromolecular and Materials Chemistry
  • 0206 Quantum Physics
  • 0204 Condensed Matter Physics