Nitrogen doping in non-magnetic yttrium oxide: Induction of room temperature ferromagnetism from first principles simulations

Brahmananda Chakraborty,Prithwish Kumar Nandi,Ajit Kundu,Yoshiyuki Kawazoe

Journal of Magnetism and Magnetic Materials（2021）

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摘要

•Designed d0 ferromagnetism (FM) in N doped Y2O3 using DFT Simulations.•With single N impurity Y2O3 develops a magnetic moment of 1.0 μB per defect.•At room temperature, the structure remains stable and induced FM is sustainable.•Spin splitting of localized 2p orbitals of N and surrounding O atoms generates FM.•The system satisfies the Stoner criterion for FM.

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关键词

Diluted magnetic semiconductors,Spintronics,Density functional theory,Yttria

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