Theoretical interpretation of the zero-field splitting parameters for Fe3+ ions in wide-band gap semiconductor TlGaSe2 single crystal

Superposition model (SPM) calculations are carried out to provide theoretical interpretation of the zero-field splitting (ZFS) parameters and investigate the local environment around the Fe3+ centers in a TlGaSe2 single crystal. Experimental electron magnetic resonance (EMR) data are analyzed and compared with the ZFS parameter values predicted by SPM based on the orthorhombic approximation of structural data. The results provide an adequate interpretation of the ZFS parameters obtained by fitting EMR spectra and indicate that Fe3+ ions substitute for the Ga3+ ions in TlGaSe2 crystal.