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
APA
Chicago
ICMJE
MLA
NLM
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.
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