| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1229260 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2015 | 4 Pages |
•Zero field splitting parameter of Cr3+ in TMCC is calculated.•Microscopic spin Hamiltonian theory is used.•Crystal field parameters are obtained using superposition model.•Theoretical zero field splitting parameter is compared with the experimental value.•Theoretical result is similar to that from experiment.
The zero field splitting parameter D of Cr3+ doped in tetra methyl ammonium cadmium chloride (TMCC) is calculated with perturbation formula using microscopic spin Hamiltonian theory and crystal field parameters from superposition model. The theoretically calculated ZFS parameter for Cr3+ in TMCC single crystal is compared with the experimental value obtained by electron paramagnetic resonance (EPR). The local structure distortion is considered to obtain the crystal field parameters. The theoretical study gives the ZFS parameter D similar to that from experiment. However, calculation considering small distortion in local structure around Cr3+ gives better agreement with the experimental value of ZFS parameter.
Graphical abstractSurrounding of Cr3+ in TMCC.Figure optionsDownload full-size imageDownload as PowerPoint slide
