Theoretical Zero Field Splitting Parameters of Fe~(3+) doped TlGaSe~2 Single Crystal

摘要

A theoretical study of crystal field parameters (CFPs) and zero-field splitting parameters (ZFSPs) D and E of Fe~(3+) doped TlGaSe~2 (TGS) crystals at room temperature (RT) is carried out using superposition model and the perturbation theory. The ZFSPs D and E obtained here are in good agreement with the experimental values reported earlier. The conclusion of experimental investigation that Fe~(3+) substitutes for Ga~(3+) in TGS is supported by our theoretical study. The values of D and E without and with local distortion are evaluated. The theoretical values of D and E agree well with the experimental values when local distortion is taken into account.