6533b872fe1ef96bd12d37a5

RESEARCH PRODUCT

An algorithm based in Ewald's method to calculate lattice sums in the framework of crystal field theory

M. Fernández-núñezAurelio BeltránJuan AndrésJuan Monterde

subject

ChemistryCrystal chemistryCrystal structureCondensed Matter PhysicsBiochemistryP3MEwald summationCondensed Matter::Materials ScienceParticle in a one-dimensional latticeCrystal field theoryLattice (order)Ewald's spherePhysical and Theoretical ChemistryAlgorithm

description

A simple procedure to help calculate the electrostatic potential at any point inside an ionic crystal is proposed and tested. The rationale for the mathematical algorithm to calculate lattice sums is based on Ewald's technique. The method is discussed with regard to the dimensions and shape of the crystal lattice. Electrostatic potential for NaCl and MgO type structures are obtained and compared with the values calculated by means of Ewald's method

yearjournalcountryeditionlanguage
1992-02-01Journal of Molecular Structure: THEOCHEM
https://doi.org/10.1016/0166-1280(92)80077-y