Algorithm to compute the electric field gradient tensor in ionic crystals

Algorithm to compute the electric field gradient tensor in ionic crystals

dc.contributores-ES
dc.contributoren-US
dc.creatorHernández Gómez, J. J.
dc.creatorMarquina, V.
dc.creatorGómez, R. W.
dc.date2012-05-09
dc.date.accessioned2018-03-16T15:49:01Z
dc.date.available2018-03-16T15:49:01Z
dc.identifierhttp://ojs.unam.mx/index.php/rmf/article/view/30876
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1202700
dc.descriptionA simple algorithm and a computational program to numerically compute the electric field gradient and the concomitant quadrupolar nuclear splitting is developed for an arbitrary ionic crystal. The calculations are performed using a point charge model. The program provides three different ways for the data input: by Bravais lattices, by lattice parameters, or by introducing any spatial structure. The program calculates the components of the electric field gradient, the asymmetry parameter and the quadrupolar splitting for a given number of nearest neighbors with respect to the nuclear charge as origin. In addition, the program allows the use of different Sternheimer antishielding factors.es-ES
dc.descriptionA simple algorithm and a computational program to numerically compute the electric field gradient and the concomitant quadrupolar nuclear splitting is developed for an arbitrary ionic crystal. The calculations are performed using a point charge model. The program provides three different ways for the data input: by Bravais lattices, by lattice parameters, or by introducing any spatial structure. The program calculates the components of the electric field gradient, the asymmetry parameter and the quadrupolar splitting for a given number of nearest neighbors with respect to the nuclear charge as origin. In addition, the program allows the use of different Sternheimer antishielding factors.en-US
dc.formatapplication/pdf
dc.languagespa
dc.publisherRevista Mexicana de Físicaes-ES
dc.relationhttp://ojs.unam.mx/index.php/rmf/article/view/30876/28601
dc.sourceRevista Mexicana de Física; Vol 58, No 001 (2012)es-ES
dc.subjectes-ES
dc.subjectElectric field gradient; quadrupolar splitting; M¨ossbauer spectroscopy; algorithm and numerical computation; asymmetry parameter; crystallographic latticesen-US
dc.titleAlgorithm to compute the electric field gradient tensor in ionic crystalses-ES
dc.titleAlgorithm to compute the electric field gradient tensor in ionic crystalsen-US
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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