Effect of Intrinsic Defects on Electronic and Magnetic Properties in Tm-Doped GaN: First-Principles Calculations
Based on the density functional theory, we investigate the electronic and magnetic properties of various types of defect complexes formed by dopant Tm and Ga vacancies, N vacancies, or O interstitial in Tm-doped GaN. Formation energies are first calculated for all defect complexes to assess their stability. The single Tm dopant is found to introduce the local magnetic moment of about 2 μ{sub B}/Tm in GaN. However, in the case of defect complexes, the magnetic moments of Tm can be suppressed by the existence of Ga vacancies around it, while the presence of N vacancies or O interstitial does not influence the magnetic moment of Tm. In addition, each Ga vacancy in the neutral charge state induces the local magnetic moment of about 2.1 μ{sub B} and one octahedral O interstitial can lead to the local moment of about 1.6 μ{sub B}.
- OSTI ID:
- 22773618
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Journal Name: Journal of Superconductivity and Novel Magnetism Journal Issue: 12 Vol. 31; ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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