Computational Modeling of Ni Cs ₂ ( SO ₄ ) _{2 Maroj Bharati, Vikram Singh, Ram Kripal}

ABSTRACT

Crystal field (CF) as well as zero field splitting (ZFS) characteristics of Mn ²⁺ in single crystals of Ni Cs ₂ (SO ₄ ) ₂ ·6H ₂ O (NCS) are computationally described utilizing the superposition model (SPM) and angular overlap model (AOM). The ZFS parameters calculated with SPM match the EPR experiment values quite well. The CF energy levels of Mn ²⁺ : NCS crystals are determined using the crystal field analysis (CFA) tool. Additionally, the experimental and theoretical energy levels agree.