Executive Summary : | The proposal focuses on investigating and designing Mott Multiferroic materials, which are designed to tune electron localization and delocalization during the Mott transition by the variables of a Multiferroic material, i.e., polarization and or or magnetization. The aim is to find a material with intrinsic Mott transition while displaying multiferroic properties. The design of Mott Multiferroic materials will be explored using structural mode coupling, utilizing hybrid improper ferroelectricity to facilitate polarization near the Mott transition. The approach involves introducing ferroelectricity, magnetism, and Mott Transition simultaneously through multi-structural mode coupling. First-principles calculations, molecular dynamics simulations, DMFT, and Quantum Monte Carlo methods will be employed to understand the interconnection between Mott physics and Multiferroics. A feature space will be constructed with structural information, phonon modes, band width, filling, and Coulomb correlation parameter U. A causal machine learning model will be constructed to control the Mott transition via polarization and or or magnetization ordering. Design principles will be outlined, and a robust theory for "Mott Multiferroic" materials will be developed. |