CAREER: Database-Enabled Discovery and Design of Ferroics Using Materials Theory and Computing

Nontechnical Summary This CAREER award supports theoretical and computational research to accelerate the discovery and design of functional ferroic materials. Many modern electronic devices, energy storage systems, and sensors rely on advanced materials with novel electrical and magnetic properties called ferroics. Ferroics can switch between different stable states when exposed to electric or magnetic fields. Multifunctional ferroics possess two or more ferroic properties, for example ferromagnetism and ferroelectricity, at the same time. This five-year project combines quantum-mechanical computer simulations with existing real-world experimental databases to discover and design new families of stable, multifunctional ferroics materials from the ground up. This research uncovers the atomic-scale mechanisms that allow specific structural building blocks to switch states, designing new materials that can integrate into mainstream semiconductor manufacturing. The PI predicts how ultra-thin 2D materials interact with water, opening new pathways to synthesize water-resistant ferroic materials for a wide range of applications that include high performance sensors and photoactive semiconductors for use in solar energy harvesting. Alongside the research activity the PI launches a multi-year summer program to build hands-on skills in computational materials design. The PI provides structured, student-led research opportunities to cultivate a highly skilled workforce for the future of U.S. science and technology. Outcomes also include open-access Jupyter Notebook tutorials for educational and research use, a publicly searchable, archivable database of ferroic materials, and open educational materials and forums to help the broader scientific community run high-throughput computational materials simulations. Technical Summary This CAREER award supports theoretical and computational research that bridges first-principles density functional theory (DFT) with experimental databases of solid-state structures and aqueous thermodynamics to address a fundamental challenge in computational materials science: accelerating the discovery and design of functional ferroic materials. The projects establish microscopic design rules that govern polarization, switchability, and thermodynamic/dynamical stability by targeting understudied families of oxides, chalcogenides, and pnictides containing asymmetric building blocks across 1D, 2D, and 3D dimensionalities. Controlling localized chemical surroundings via changes in oxidation states, spin configurations, ionic radii, and bonding environments enables the targeted design of functional responses in ferroics. Beyond the atomistic design rules, key outcomes include photoactive semiconductors compatible with existing fabrication processes, water-stable layered chalcogenides acting as low-dimensional capacitors and resilient sensors, and magnetoelectric materials designed as tissue-compatible, water-resistant electrodes. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.