Investigations of the zero-field splitting with the local tilting angle τ_Fe³⁺ for Fe³⁺ in ZnGeP₂ crystal

Abstract

The axial zero-field splitting parameter D for Fe³⁺ at Ge⁴⁺ site of ZnGeP₂ chalcopyrite semiconductor is calculated using the method based on the dominant spin–orbit coupling mechanism. In the calculation, the impurity-induced local tilting angle of anion tetrahedron, which is much larger than the corresponding tilting angle in the host ZnGeP₂ crystal, is applied. The results indicate the negative sign of D, whereas the magnitude of D is explained reasonably, and the large tilting angle is further confirmed for Fe³⁺ in ZnGeP₂ crystal.

Keywords:

• electron paramagnetic resonance
• crystal field theory
• zero-field splitting
• local tilting angle
• ZnGeP₂
• Fe³⁺

Disclosure statement

No potential conflict of interest was reported by the authors.

Funding

This work was supported by the National Natural Science Foundation of China [grant number 11347172]; Doctoral Start-up Foundation of Chongqing University of Technology [grant number 0116140399].