| Abstract Scope |
Computational design of multiferroic double perovskites (AA′BB′O₆) aims to identify materials with strong polarization, magnetization, and coupling. Starting from centrosymmetric ABO₃ (Pnma), A/A′ layered and B/B′ rocksalt ordering induce a polar P2₁ phase, enabling ferroelectricity. Systematic compositional exploration and polarization evaluation reveal promising candidates [1]. Atomistic simulations show that polarization switching is driven by out-of-phase octahedral rotations. To accelerate discovery, we propose a predictive framework combining simulations with ML models trained on DFT data. Geometry-driven features—charge states, cation radii, and structural modes—predict polarization and switching barriers [2], guiding the design of oxides for spintronic and memory applications.
References:
1. Gayathri Palanichamy, Saurabh Ghosh et al. “Switching of Hybrid Improper Ferroelectricity in
Oxide Double Perovskites” Chemistry of Materials 35.17 (2023).
2. Gayathri Palanichamy, Saurabh Ghosh et al. “Predictive Design of Hybrid Improper Ferroelectric
Double Perovskite Oxides” Chemistry of Materials 36.2 (2023) |