Theoretical study of diaquamalonatozinc(II) single crystal for applications in non-linear optical devices

Pramana: Journal of physics

MITESH CHAKRABORTY^1¹  VINEET KUMAR RAI^2² 

[1] Department of Physics, St. Xavier’s College, Ranchi 834 001, India^1;Laser and Spectroscopy Laboratory, Department of Applied Physics, Indian Institute of Technology (Indian School of Mines), Dhanbad 826 004, India^2

关键词: Superposition principle;    zero field splitting;    fractional parentage;    principal parent;    diaquamalonatozinc(II);    non-hybrid functional;    basis set;   

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

The aim of the present paper is to employ theoretical methods to investigate the zero field splitting (ZFS) parameter and to investigate the position of the dopant in the host. These theoretical calculations have been compared with the empirical results. The superposition model (SPM)with themicroscopic spin-Hamiltonian (MSH) theory and the coefficient of fractional parentage have been employed to investigate the dopant manganese(II) ion substitution in the diaquamalonatozinc(II) (DAMZ) single crystal. The magnetic parameters, viz. $g$-tensor and $D$ tensor, has been determined by using the ORCA program package developed by F Neese $\it{et al}$. The unrestricted Kohn–Sham orbitals-based Pederson–Khanna (PK) as the unperturbed wave function is observed to be the most suitable for the computational calculation of spin–orbit tensor ($D^{SO}$) of the axial ZFS parameter $D$. The effects of spin–spin dipolar couplings are taken into account. The unrestricted natural orbital (UNO) is used for the calculation of spin–spin dipolar contributions to the ZFS tensor. A comparative study of the quantum mechanical treatment of Pederson–Khanna (PK) with coupled perturbation (CP) is reported in the present study. The unrestricted Kohn–Sham-based natural orbital with Pederson–Khanna-type of perturbation approach validates the experimental results in the evaluation of ZFS parameters. The theoretical results are appropriate with the experimental ones and indicate the interstitial occupancy of $\rm{Mn}^{2+}$ ion in the host matrix.

【 授权许可】

CC BY