Artículo
Bruno, J.A.O.; Allan, N.L.; Barron, T.H.K. "Simple refinements of Brillouin zone integration" (2000) Journal of Physics Condensed Matter. 12(5):549-558
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Abstract:
Calculations of thermodynamic properties of crystals by means of quasi-harmonic lattice dynamics require numerical integrations over the Brillouin zone, using successively finer grids to achieve convergence to the required precision; but for complex crystals convergence may be uneconomically slow. A model for orthorhombic polyethylene is used to show how convergence may be improved (1) at low temperatures by taking successively finer grids close to the origin of reciprocal space, and (2) at all temperatures by using a three-dimensional Simpson's rule. © 2000 IOP Publishing Ltd.
Registro:
| Documento: | Artículo |
| Título: | Simple refinements of Brillouin zone integration |
| Autor: | Bruno, J.A.O.; Allan, N.L.; Barron, T.H.K. |
| Filiación: | Departamento de Química Inorgánica, Analítica y Química Física, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom |
| Año: | 2000 |
| Volumen: | 12 |
| Número: | 5 |
| Página de inicio: | 549 |
| Página de fin: | 558 |
| DOI: | http://dx.doi.org/10.1088/0953-8984/12/5/303 |
| Título revista: | Journal of Physics Condensed Matter |
| Título revista abreviado: | J Phys Condens Matter |
| ISSN: | 09538984 |
| CODEN: | JCOME |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09538984_v12_n5_p549_Bruno |
Referencias:
- Barron, T.H.K., (1998) Thermal Expansion of Solids (CINDAS Data Series on Material Properties Vol I-4), 1-4. , ed C Y Ho (Materials Park, OH: ASM International) ch 1
- Barron, T.H.K., Gibbons, T.G., (1974) J. Phys. C: Solid State Phys., 7, p. 3287
- Barron, T.H.K., Pasternak, A., (1987) J. Phys. C: Solid State Phys., 20, p. 215
- Barron, T.H.K., White, G.K., (1999) Heat Capacity and Thermal Expansion at Low Temperatures, , New York: Kluwer/Plenum
- Bruno, J.A.O., Allan, N.L., Barron, T.H.K., Turner, A.D., (1998) Phys. Rev. B, 58, p. 8416
- Chadi, D.J., Cohen, M.L., (1973) Phys. Rev. B, 8, p. 5747
- Cunningham, S.L., (1974) Phys. Rev. B, 10, p. 4988
- Dal Corso, A., (1996) Quantum-Mechanical Ab-Initio Calculation of the Properties of Crystalline Materials (Springer Lecture Notes in Chemistry Vol 67), 67, p. 77. , ed C Pisani (Berlin: Springer)
- Gilat, G., (1976) Vibrational Properties of Solids (Methods in Computational Physics Vol 15), 15, p. 317. , ed G Gilat (London: Academic)
- Lacks, D., Rutledge, G.C., (1994) J. Phys. Chem., 98, p. 1222
- Monkhorst, H.J., Pack, J.D., (1976) Phys. Rev. B, 13, p. 5188
- Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., (1997) Phys. Rev. B, 56, p. 14380
- Wallace, D.C., (1972) Thermodynamics of Crystals, , New York: Wiley
Citas:
---------- APA ----------
Bruno, J.A.O., Allan, N.L. & Barron, T.H.K. (2000) . Simple refinements of Brillouin zone integration. Journal of Physics Condensed Matter, 12(5), 549-558.http://dx.doi.org/10.1088/0953-8984/12/5/303
---------- CHICAGO ----------
Bruno, J.A.O., Allan, N.L., Barron, T.H.K. "Simple refinements of Brillouin zone integration" . Journal of Physics Condensed Matter 12, no. 5 (2000) : 549-558.http://dx.doi.org/10.1088/0953-8984/12/5/303
---------- MLA ----------
Bruno, J.A.O., Allan, N.L., Barron, T.H.K. "Simple refinements of Brillouin zone integration" . Journal of Physics Condensed Matter, vol. 12, no. 5, 2000, pp. 549-558.http://dx.doi.org/10.1088/0953-8984/12/5/303
---------- VANCOUVER ----------
Bruno, J.A.O., Allan, N.L., Barron, T.H.K. Simple refinements of Brillouin zone integration. J Phys Condens Matter. 2000;12(5):549-558.http://dx.doi.org/10.1088/0953-8984/12/5/303
