Quasiharmonic free energy and derivatives for three-body interactions
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| Otros Autores: | , , |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
1999
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 05549caa a22006497a 4500 | ||
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| 001 | PAPER-2474 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518203152.0 | ||
| 008 | 190411s1999 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0000969715 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Taylor, M.B. | |
| 245 | 1 | 0 | |a Quasiharmonic free energy and derivatives for three-body interactions |
| 260 | |c 1999 | ||
| 270 | 1 | 0 | |m Allan, L.N.email: n.l.allan@bristol.ac.uk |
| 506 | |2 openaire |e Política editorial | ||
| 504 | |a Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., (1997) Phys. Rev. B, 56, p. 14 | ||
| 504 | |a Wallace, D.C., (1972) Thermodynamics of Crystals, , Wiley, New York | ||
| 504 | |a Purton, J.A., Blundy, J.D., Taylor, M.B., Barrera, G.D., Allan, N.L., Chem. Commun. (Cambridge), 1998, p. 627 | ||
| 504 | |a Watson, G.W., Tschaufeser, P., Wall, A., Jackson, R.A., Parker, S.C., (1997) Computer Modelling in Inorganic Crystallography, , Academic Press, San Diego, and | ||
| 504 | |a Gale, J.D., (1997) J. Chem. Soc., Faraday Trans., 93, p. 629 | ||
| 504 | |a 2, MSI, San Diego, 1993; Leach, A.R., (1996) Molecular Modelling: Principles and Applications, , Longman, Harlow | ||
| 504 | |a Allen, M.P., Tildesley, D.J., (1987) Computer Simulation of Liquids, , Clarendon, Oxford, and | ||
| 504 | |a At very low temperatures summation over large numbers of wave vectors in the Brillouin zone is required, and this can become the most computationally expensive part of the calculation; Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., (1998) Comput. Phys. Commun., 109, p. 135 | ||
| 504 | |a Barrera, G.D., Taylor, M.B., Allan, N.L., Barron, T.H.K., Kantorovich, L.N., Mackrodt, W.C., (1997) J. Chem. Phys., 107, p. 4337 | ||
| 504 | |a Taylor, M.B., Barrera, G.D., Allan, N.L., Barron, T.H.K., Mackrodt, W.C., (1997) Faraday Discuss., 106, p. 377 | ||
| 504 | |a Allan, N.L., Barrera, G.D., Mackrodt, W.C., Sims, C.E., Taylor, M.B., J. Chem. Soc. Faraday Trans. (to be published); Lewis, G.V., Catlow, C.R.A., (1985) J. Phys. C, 18, p. 1149. , For calculations of the properties of silicates in the static limit, see e.g., and | ||
| 504 | |a Catlow, C.R.A., Price, G.D., (1990) Nature (London), 347, p. 243 | ||
| 504 | |a Purton, J.A., Allan, N.L., Blundy, J.D., (1997) J. Mater. Chem., 7, p. 1947. , references therein | ||
| 504 | |a Allan, N.L., Rohl, A.L., Gay, D.H., Catlow, C.R.A., Davey, R.J., Mackrodt, W.C., (1993) Faraday Discuss., 95, p. 273. , For example, and | ||
| 504 | |a Karasawa, N., Dasgupta, S., Goddard, W.A., III, (1991) J. Phys. Chem., 95, p. 2260. , For example, and, and references therein | ||
| 504 | |a Dick, B.G., Overhauser, A.W., (1958) Phys. Rev., 112, p. 90 | ||
| 504 | |a Nye, J.F., (1985) Physical Properties of Crystals, , Clarendon Press, Oxford | ||
| 504 | |a Press, W.H., Teukolsky, S.A., Vetterling, W.T., Flannery, B.P., (1989) Numerical Recipes: The Art of Scientific Computing, , Cambridge University Press, Cambridge, and | ||
| 504 | |a Maradudin, A.A., Montroll, E.W., Weiss, G.H., Ipatova, I.P., (1971) Theory of Lattice Dynamics in the Harmonic Approximation, , Academic Press, New York, and | ||
| 504 | |a Venkataraman, G., Feldkamp, L.A., Sahni, V.C., (1975) Dynamics of Perfect Crystals, , MIT Press, Cambridge, MA, and | ||
| 504 | |a Kihara, K., (1990) Eur. J. Mineral., 2, p. 63 | ||
| 504 | |a Barron, T.H.K., Huang, C.C., Pasternak, A., (1982) J. Phys. C, 15, p. 4311 | ||
| 504 | |a Barron, T.H.K., Pasternak, A., (1987) J. Phys. C, 20, p. 215 | ||
| 504 | |a de Boer, K., Jansen, A.P.J., van Santen, R.A., Watson, G.W., Parker, S.C., (1996) Phys. Rev. B, 54, p. 826 | ||
| 504 | |a Gale, J.D., (unpublished); Gale, J.D., (1998) J. Phys. Chem. B, 102, p. 5423 | ||
| 504 | |a Allan, N.L., Barron, T.H.K., Bruno, J.A.O., (1996) J. Chem. Phys., 105, p. 8300 | ||
| 504 | |a our earlier work (Refs., and,) we were not sufficiently careful in making this distinction, which, though pointed out in Ref., was not made in Refs., and., The systems studied in these earlier papers were of high symmetry and the numerical errors arising were negligible; The code is intended to be available for use by other groups; academic users interested in obtaining a copy should contact N. L. Allan. Further information may also be found | ||
| 593 | |a School of Chemistry, Bristol University, Cantock’s Close, Bristol, BS8 1TS, United Kingdom | ||
| 593 | |a Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Química Inorgánica, Analítica y Química Física, 1428 Buenos Aires, Argentina | ||
| 700 | 1 | |a Allan, N.L. | |
| 700 | 1 | |a Bruno, J.A.O. | |
| 700 | 1 | |a Barrera, G.D. | |
| 773 | 0 | |d 1999 |g v. 59 |h pp. 353-363 |k n. 1 |p Phys. Rev. B Condens. Matter Mater. Phys. |x 10980121 |t Physical Review B - Condensed Matter and Materials Physics | |
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| 856 | 4 | 0 | |u https://doi.org/10.1103/PhysRevB.59.353 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_10980121_v59_n1_p353_Taylor |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v59_n1_p353_Taylor |y Registro en la Biblioteca Digital |
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