Magnetic characterization, electronic structure and vibrational properties of (NH4)2 M(SO4)2·6H2O (M=Mn, Ni) crystals

Abstract

Tutton salt family crystals have already been investigated through various experimental techniques and theoretical-computational methods by several researchers, aiming at the better understanding of physicochemical properties and potential technological applications, mainly as filters for radiation. In this work, we have investigated the magnetic properties of sample crystal of a Tutton salt with the help of vibrating sample magnetometer (VSM). Additionally, the stability of the crystal structure and electronic properties were calculated, as well as a theoretical study of the crystal band structure calculation was performed for (NH4)2Mn(SO4)2·6H2O crystal, with the help of ab-initio periodic method based on the density functional theory (DFT). Finally, via Hessian calculations on the Hartree-Fock (HF) platform, the vibrational mode of octahedral Mn(H2O)62+ and tetrahedral NH4+, SO42− components of the crystals were investigated and compared with experimental Raman spectroscopy results.