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Aluminum nitride interactions for quantum technologies

Strongly correlated states of transition metal spin defects: the case of an iron impurity in aluminum nitride

Journal of Physical Chemistry Letters (2025)

A research team has studied how an iron impurity behaves in an insulating material (aluminum nitride). Materials like this one could be useful for future quantum technologies. The team used advanced computer models to accurately describe how electrons in the iron atom interact with the insulating host.

The group employed different advanced methods (quantum embedding methods: DMET and QDET and TDDFT) to study complex interactions and successfully compare results with experiments.

They also analyzed how much detail their quantum mechanical models need to include to get the most accurate results. Their findings provide a protocol for future studies of quantum materials to compare theoretical predictions with real experimental data.

The paper authors are Leon Otis, Yu Jin, Victor Wen-zhe Yu, Siyuan Chen, Laura Gagliardi and Giulia Galli, conducting research at Argonne National Laboratory and the University of Chicago.

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