Abstract
In the present paper theoretical methods have been employed to investigate the zero field splitting (ZFS) parameter. The superposition model (SPM) with the microscopic spin-Hamiltonian theory and the coefficient of fractional parentage has been employed to investigate the dopant (manganese II) substitution in the potassium trihydrogen selenite (PTS) single crystal. The ZFS parameter by using the computational method of ORCA program package developed by Neese et al. has also been determined. The contribution of SOC (spin–orbit coupling) has been taken into consideration. The approach of CP (Coupled-Perturbed) method is found to be more appropriate than PK (Pederson–Khanna) method in the evaluation of ZFS for Mn(II) ion. The theoretical predictions of the zero field splitting (ZFS) parameter D on the basis of the above methodology has been compared with the experimental results. The theoretical results are appropriate with the experimental ones and indicate the interstitial occupancy of Mn2+ ion in the host matrix.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
