Tight-Binding study of Boron structures
Publication
, Journal Article
McGrady, JW; Papaconstantopoulos, DA; Mehl, MJ
Published in: Journal of Physics and Chemistry of Solids
January 1, 2014
We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory Tight-Binding (NRL-TB) method. The predictions of the NRL-TB approach for complicated Boron structures such as R105 (or β-rhombohedral) and T190 are in agreement with recent firstrinciples calculations. Fully utilizing the computational speed of the NRL-TB method we calculated the energy differences of various structures, including those containing vacancies using supercells with up to 5000 atoms. © 2014 Elsevier Ltd.
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Published In
Journal of Physics and Chemistry of Solids
DOI
ISSN
0022-3697
Publication Date
January 1, 2014
Volume
75
Issue
10
Start / End Page
1106 / 1112
Related Subject Headings
- Physical Chemistry
- 5104 Condensed matter physics
- 3403 Macromolecular and materials chemistry
- 3402 Inorganic chemistry
- 0912 Materials Engineering
- 0306 Physical Chemistry (incl. Structural)
- 0204 Condensed Matter Physics
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McGrady, J. W., Papaconstantopoulos, D. A., & Mehl, M. J. (2014). Tight-Binding study of Boron structures. Journal of Physics and Chemistry of Solids, 75(10), 1106–1112. https://doi.org/10.1016/j.jpcs.2014.05.003
McGrady, J. W., D. A. Papaconstantopoulos, and M. J. Mehl. “Tight-Binding study of Boron structures.” Journal of Physics and Chemistry of Solids 75, no. 10 (January 1, 2014): 1106–12. https://doi.org/10.1016/j.jpcs.2014.05.003.
McGrady JW, Papaconstantopoulos DA, Mehl MJ. Tight-Binding study of Boron structures. Journal of Physics and Chemistry of Solids. 2014 Jan 1;75(10):1106–12.
McGrady, J. W., et al. “Tight-Binding study of Boron structures.” Journal of Physics and Chemistry of Solids, vol. 75, no. 10, Jan. 2014, pp. 1106–12. Scopus, doi:10.1016/j.jpcs.2014.05.003.
McGrady JW, Papaconstantopoulos DA, Mehl MJ. Tight-Binding study of Boron structures. Journal of Physics and Chemistry of Solids. 2014 Jan 1;75(10):1106–1112.
Published In
Journal of Physics and Chemistry of Solids
DOI
ISSN
0022-3697
Publication Date
January 1, 2014
Volume
75
Issue
10
Start / End Page
1106 / 1112
Related Subject Headings
- Physical Chemistry
- 5104 Condensed matter physics
- 3403 Macromolecular and materials chemistry
- 3402 Inorganic chemistry
- 0912 Materials Engineering
- 0306 Physical Chemistry (incl. Structural)
- 0204 Condensed Matter Physics