Crystal field analysis of the 3dᴺ ions at low symmetry sites including the "imaginary" terms

Y. M. CHANG, C. RUDOWICZ, Yau Yuen YEUNG

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Abstract

The crystal field (CF) package applicable to orthorhombic or higher symmetry has been extended to enable calculations of energy levels and ligand field states for 3dᴺ ions in crystals at arbitrary symmetry sites by taking into account the contributions of the ‘‘imaginary’’ CF terms. The full Hamiltonian matrix, including the electrostatic terms, Trees correction, the spin–orbit interaction, and the ligand field terms, is diagonalized within the whole 3dᴺ configuration. Several techniques based on the transformation properties of the crystal field Hamiltonian have been devised to test the package for internal consistency. The package is especially suitable for analysis of the low symmetry effects for transition metal ions at sites with the tetragonal and trigonal symmetry involving the imaginary CF terms as well as monoclinic and triclinic symmetry. It can be useful in analyzing the electron paramagnetic resonance spectra of 3dᴺ ions and in correlating the ligand field parameters with the spin Hamiltonian parameters. Copyright © 1994 American Institute of Physics.
Original languageEnglish
Article number583
JournalComputers in Physics
Volume8
Issue number5
DOIs
Publication statusPublished - Sep 1994

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Citation

Chang, Y. M., Rudowicz, C., & Yeung, Y. Y. (1994). Crystal field analysis of the 3dᴺ ions at low symmetry sites including the "imaginary" terms. Computers in Physics, 8(5). Retrieved from https://doi.org/10.1063/1.168512