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Updated: Mar 8, 2026

Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain
Published on: March 27, 2018
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.
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.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Investigating dilute magnetic semiconductors is crucial for spintronic applications.
- Barium Oxide (BaO) is a potential host material for magnetic dopants.
Purpose of the Study:
- To investigate the nature and magnetic interactions of nitrogen dopants in BaO.
- To determine the feasibility of achieving room-temperature ferromagnetism in N-BaO.
Main Methods:
- Density Functional Theory (DFT) calculations using hybrid, self-interaction corrected functionals.
- Thermodynamic analysis of nitrogen incorporation.
- Calculation of hyperfine coupling constants.
- Analysis of magnetic interactions between nitrogen defects.
Main Results:
- Nitrogen preferentially occupies interstitial sites in BaO.
- Spin density is localized around nitrogen dopants.
- Magnetic interactions depend on defect configuration and distance.
- Calculated Curie temperatures are below room temperature.
- Oxygen vacancies reduce the formation energy and quench magnetic moments.
Conclusions:
- Room-temperature ferromagnetism is unlikely in N-BaO due to intrinsic properties and defect interactions.
- Nitrogen doping can influence oxygen vacancy formation, potentially reducing magnetic impurities.
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