Ferromagnetism in nitrogen-doped BaO: a self-interaction corrected DFT study

Elisa Albanese1, Gianfranco Pacchioni1

  • 1Dipartimento di Scienza dei Materiali, Università Milano Bicocca, via R. Cozzi 55, 20125 Milano, Italy. elisa.albanese@unimib.it.

Summary

Nitrogen-doped Barium Oxide (N-BaO) shows localized spin density, but magnetic interactions are weak. Calculations indicate room temperature ferromagnetism is unlikely due to low Curie temperatures and quenching effects from oxygen vacancies.

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