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...

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Autores principales: Batana, A., Bruno, J.A.O.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00978485_v15_n3_p225_Batana
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spelling todo:paper_00978485_v15_n3_p225_Batana2023-10-03T14:56:50Z Calculation of the effective charge of crystals and its volume dependence Batana, A. Bruno, J.A.O. 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. Fil:Batana, A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Bruno, J.A.O. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00978485_v15_n3_p225_Batana
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
format JOUR
author Batana, A.
Bruno, J.A.O.
spellingShingle Batana, A.
Bruno, J.A.O.
Calculation of the effective charge of crystals and its volume dependence
author_facet Batana, A.
Bruno, J.A.O.
author_sort Batana, A.
title Calculation of the effective charge of crystals and its volume dependence
title_short Calculation of the effective charge of crystals and its volume dependence
title_full Calculation of the effective charge of crystals and its volume dependence
title_fullStr Calculation of the effective charge of crystals and its volume dependence
title_full_unstemmed Calculation of the effective charge of crystals and its volume dependence
title_sort calculation of the effective charge of crystals and its volume dependence
url http://hdl.handle.net/20.500.12110/paper_00978485_v15_n3_p225_Batana
work_keys_str_mv AT batanaa calculationoftheeffectivechargeofcrystalsanditsvolumedependence
AT brunojao calculationoftheeffectivechargeofcrystalsanditsvolumedependence
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