Structure and Dynamics Group

Abstract

Multiferroic materials exhibiting coupling between magnetic and ferroelectric properties have gained considerable attention due to their potential applications in next-generation electronics, highly sensitive sensors, solid-state refrigeration, and data-storage technologies. Nickel-based compounds have interesting quantum physical states such as quantum multiferroics and spin-flip-induced ferroelectrics. The constituent compounds of NiO-TeO₂ binary phase diagram have received significant research interest due to their magnetic properties and exhibit either low-dimensional or spin-frustrated lattices along with lone pair Te⁴⁺ ions which is a plausible way to explore the spin-induced multiferroic behavior. First-principles methods particularly density functional theory (DFT) calculations played a crucial role in determining the multiferroic properties of materials. DFT-bolstered experimental studies suggested spin-driven modulations of the chemical bond between magnetic 3d orbitals of Ni atom and ligand 2p orbitals of O atom may yield a spontaneous polarization along the bond direction and has been considered as a possible mechanism for high-order magnetoelectric effect in nickel telluride oxides. However, more studies need to be conducted to ascertain the multiferroic properties of nickel telluride oxides. In this study, we applied first-principles DFT calculations to investigate the electronic, magnetic, and multiferroic properties, and determine the mechanisms enabling the multiferroic behavior of nickel telluride oxides. Preliminary results of the DFT calculations for NiTeO₃ and NiTeO₄ suggests they likely have antiferromagnetic behavior. These computational results align with the findings of the experimental studies conducted on these materials.