The extended version of the computer package CST for conversions, standardization and transformations of the spin Hamiltonian and the crystal-field Hamiltonian

Abstract

The computer package CST (Conversions, Standardization and Transformations) is useful for general manipulations of the zero-field splitting (ZFS) and crystal field (CF) parameters for various systems, especially for transition ions at orthorhombic and lower symmetry sites in crystals. The ZFS parameters are extensively used in the EMR and related spectroscopic and magnetic studies (e.g. magnetic susceptibility, magnetic anisotropy, Mössbauer spectroscopy), whereas the CF parameters in optical absorption spectroscopy, inelastic neutron scattering, and infrared spectroscopy. An extended version of the CST package developed recently is presented in this paper. The standardization, including the standardization errors, for the five possible non-standard ranges of the ‘rhombicity’ parameter for monoclinic and triclinic symmetry in the local axis system has been worked out. The handling of the border points in the standardization module has been improved. The rotational invariants used before only for the transformations of the CF parameters have been incorporated into the standardization module for the CF and ZFS parameters expressed in any of the major tensor operator notations. The input option in the Euler angles has been added into the transformation module, and the newest physical constants in the unit conversions module have been adopted. Specific applications of the CST package for the CF and ZFS parameters will be presented elsewhere.