Theoretical explanation of spin-Hamiltonian parameters and local structure for the orthorhombic MnO^{2 −}₄ clusters in K₂CrO₄ : Mn^{6 +} crystal

ABSTRACT

In this paper, the spin-Hamiltonian parameters (g factors g_x, g_y, g_z and hyperfine structure constants A A_x, A_y, A_z) and the absorption spectrum of K₂CrO₄ : Mn^{6 +} crystal are theoretically explained by using the high-order perturbation theory, the double-spin-orbit-coupling model theory and the double-mechanism theory (the crystal field mechanism and the charge-transfer (CT) mechanism). The calculation results show that the contribution of the CT mechanism cannot be neglected for Mn^{6 +} ions in orthorhombic clusters with the ground state .

KEYWORDS:

• The spin-Hamiltonian parameters
• the absorption spectrum
• the crystal field mechanism
• the charge-transfer mechanism
• K₂CrO₄ : Mn^{6 +}

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The project is supported by the National Natural Science Foundation of China (NSFC) [grant number 11074179].