Calculation of the effective charge of crystals and its volume dependence
A program for the calculation of the effective charge and its volume dependence of solids of NaCl, CsCl, CaF2 and zincblende structures has been developed, which employs three different evaluations: (a) using the second Szigeti equation; (b) using the latter equation with γt = -(∂ ln ωt/∂ ln V) obta...
Guardado en:
| Autor principal: | |
|---|---|
| Otros Autores: | |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
1991
|
| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 04456caa a22005057a 4500 | ||
|---|---|---|---|
| 001 | PAPER-386 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518202945.0 | ||
| 008 | 190411s1991 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-2542559545 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Batana, A. | |
| 245 | 1 | 0 | |a Calculation of the effective charge of crystals and its volume dependence |
| 260 | |c 1991 | ||
| 270 | 1 | 0 | |m Batana, A.; Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina |
| 506 | |2 openaire |e Política editorial | ||
| 504 | |a Barron, Batana, Pressure dependence of the optical properties of alkali halide crystals (1969) Philosophical Magazine, 20, p. 619 | ||
| 504 | |a Barron, Collins, White, (1980) Adv. Phys., 29, p. 609 | ||
| 504 | |a Barsch, Achar, Shell Model Calculation of Microscopic Grüneisen Parameters for Rocksalt-Type Materials (1969) physica status solidi (b), 35, p. 881 | ||
| 504 | |a Bartels, Schuele, (1965) J. Phys. Chem. Sol., 26, p. 537 | ||
| 504 | |a Bataria, Faour, Pressure dependence of the effective charge of ionic crystals (1984) Journal of Physics and Chemistry of Solids, 45, p. 571 | ||
| 504 | |a Batana, Hense, (1980) J. Phys. Chem. Sol., 41, p. 863 | ||
| 504 | |a Batana, Soriano, (1983) J. Phys. Chem. Sol., 44, p. 741 | ||
| 504 | |a Batana A., Castillo A. D. & Fracchia R. M. (1991) To be published; Born, Huang, (1954) Dynamical Theory of Crystal Lattices, , Clarendon Press, Oxford | ||
| 504 | |a Cochran, (1959) Phys. Rev. Lett., 2, p. 495 | ||
| 504 | |a Cochran, Theory of the Lattice Vibrations of Germanium (1959) Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 253 A, p. 260 | ||
| 504 | |a Dick, Jr, Overhauser, (1958) Phys. Rev., 112, p. 90 | ||
| 504 | |a Dutt, Agrawal, Shanker, (1985) Phys. Stat. Sol., 85, p. 91 | ||
| 504 | |a Hardy, Lattice dynamics of alkali halide crystals in relation to specific heat data (1962) Philosophical Magazine, 7, p. 315 | ||
| 504 | |a Madan, (1971) J. Chem. Phys., 55, p. 464 | ||
| 504 | |a Mitskevich, (1964) Sov. Phys. Sol. State, 5, p. 2568 | ||
| 504 | |a Szigeti, (1949) Trans. Faraday. Soc., 45, p. 155 | ||
| 520 | 3 | |a A program for the calculation of the effective charge and its volume dependence of solids of NaCl, CsCl, CaF2 and zincblende structures has been developed, which employs three different evaluations: (a) using the second Szigeti equation; (b) using the latter equation with γt = -(∂ ln ωt/∂ ln V) obtained from the generalized first Szigeti equation; and (c) using Hardy's model for seven different short-range potential forms. It consists of the FORTRAN-77 program DLOGS.FOR, which reads the input data from up to three input files (INPUTx.INP, x = 1, 2, 3; each of them with up to four data sets), calls subroutines SZIG2.FOR, SZI G12.FOR and HARDY.FOR for the computations by the three evaluations mentioned, respectively, and produces the corresponding output files (OUTPUTx. OUT, x = 1, 2, 3). DLOGS.FOR uses subroutines DIFDAT.FOR and DIFMA.FOR for calculating percentual differences between data. HARDY.FOR uses subroutine TABDAT.FOR which performs calculations with the short-range potentials mentioned above. © 1991. |l eng | |
| 536 | |a Detalles de la financiación: Universidad de Buenos Aires | ||
| 536 | |a Detalles de la financiación: Acknowledgmmts-The authors gratefully acknowledge the financial assistance given by the Universidad de Buenos Aires, Argentina. | ||
| 593 | |a Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina | ||
| 700 | 1 | |a Bruno, J.A.O. | |
| 773 | 0 | |d 1991 |g v. 15 |h pp. 225-233 |k n. 3 |p Comput. Chem. |x 00978485 |w (AR-BaUEN)CENRE-1040 |t Computers and Chemistry | |
| 856 | 4 | 1 | |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-2542559545&doi=10.1016%2f0097-8485%2891%2980006-8&partnerID=40&md5=3a950ccbd911176821c3ef472934597c |y Registro en Scopus |
| 856 | 4 | 0 | |u https://doi.org/10.1016/0097-8485(91)80006-8 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_00978485_v15_n3_p225_Batana |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v15_n3_p225_Batana |y Registro en la Biblioteca Digital |
| 961 | |a paper_00978485_v15_n3_p225_Batana |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||
| 999 | |c 61339 | ||