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Algorithm to compute the electric field gradient tensor in ionic crystals

  • Autores: J.J. Hernández-Gómez, V. Marquina, R. Gómez
  • Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 58, Nº. 1, 2012, págs. 13-18
  • Idioma: inglés
  • Texto completo no disponible (Saber más ...)
  • Resumen
    • A simple algorithm and a computational program to numerically compute the electric field gradient and the concomitant quadropolar 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.


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