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SIMPRE: A software package to calculate crystal field parameters, energy levels, and magnetic properties on mononuclear lanthanoid complexes based on charge distributions
Author(s) -
Baldoví José J.,
CardonaSerra Salvador,
ClementeJuan Juan M.,
Coronado Eugenio,
GaitaAriño Alejandro,
Palii Andrew
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23341
Subject(s) - magnetization , lanthanide , relaxation (psychology) , magnetic field , ion , crystal (programming language) , materials science , charge (physics) , energy (signal processing) , condensed matter physics , chemistry , physics , computer science , quantum mechanics , social psychology , psychology , programming language
This work presents a fortran77 code based on an effective electrostatic model of point charges around a rare earth ion. The program calculates the full set of crystal field parameters, energy levels spectrum, and wave functions, as well as the magnetic properties such as the magnetization, the temperature dependence of the magnetic susceptibility, and the Schottky contribution to the specific heat. It is designed for real systems that need not bear ideal symmetry and it is able to determine the easy axis of magnetization. Its systematic application to different coordination environments allows magneto‐structural studies. The package has already been successfully applied to several mononuclear systems with single‐molecule magnetic behavior. The determination of effective point charge parameters in these studies facilitates its application to new systems. In this article, we illustrate its usage with two example studies: (a) an ideal cubic structure coordinating a lanthanoid ion and (b) a system with slow relaxation of the magnetization, LiHo x Y (1‐ x ) F 4 . © 2013 Wiley Periodicals, Inc.