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A multi-institutional team has used U.S. National Science Foundation (NSF) allocations on the Expanse system at San Diego Supercomputer Center (SDSC) – a pillar of the School of Computing, Information and Data Sciences at UC San Diego – to better understand how to control magnetism at the atomic level using electric fields. The researchers’ work has the potential to shape the future of computing and data storage, providing ultra-efficient electronic devices that blend electricity and magnetism to perform faster and use less energy.

The team's work has been published in the American Physical Society journal Physical Review B.

“Our study used ACCESS allocations on Expanse to focus on ‘spins’ — tiny magnetic behaviors found in atoms — and how they can be manipulated when iron atoms are introduced into a material called barium titanate (BaTiO₃), a substance known for its ferroelectric properties,” explained Elizabeth Nowadnick, an assistant professor of chemical and materials engineering at UC Merced. “What makes BaTiO₃ special is that it can take on different structural forms, or ‘phases’ – each affecting the behavior of magnetic spins in a unique way.”

Using powerful computer simulations on Expanse at SDSC, the team found that the shape of the barium titanate significantly impacts how the iron atoms respond magnetically. One structure, known as the rhombohedral phase, caused the magnetic response to drop dramatically, while other phases allowed for stronger, more controllable magnetic effects.

To explain these differences, the scientists turned to crystal field theory, a framework that helps describe how atoms influence each other inside a material. Based on this theory, the team built a simple predictive model that can quickly identify the best combinations of material shapes and added atoms (dopants) for precise magnetic control.

“This new approach gives our research community a valuable tool for screening potential materials that could be used in future electronics,” Nowadnick said. “By fine-tuning the magnetic behavior of materials with electric fields, engineers could one day design revolutionary devices — from low-power memory chips to next-gen sensors and quantum computers.”

The UC Merced research team included Nowadnick, Bradford A. Barker (now an assistant professor at Florida Polytechnic University), Nabaraj Pokhrel and Md Kamal Hossain, as well as Katherine Inzani (University of Nottingham) and Sinéad M. Griffin (Lawrence Berkeley National Laboratory).

In addition to Expanse at SDSC, the project also made use of computational resources at the Molecular Foundry at Lawrence Berkeley National Laboratory.

The study was funded by the NSF Division of Materials Research (grant no. DMR-2223486) with computational resources on Expanse at SDSC provided by ACCESS (allocation no. MAT230011).