研究目的
Investigating the magnetic properties of noble metal (Ag, Au, Pt) doped rutile TiO2 using first principle analysis.
研究成果
Doping of noble metal atoms (Ag and Au) at Ti site of TiO2 matrix can generate magnetic moment of ~1 mB per dopant. Ferromagnetic ground states are more stable in both Ag and Au doped TiO2. The dopant atom and neighboring oxygen atoms play important roles in generating the magnetic properties.
研究不足
The study is theoretical and based on computational models. Experimental validation is required to confirm the findings.
1：Experimental Design and Method Selection:
Density Functional Theory (DFT) calculations using VASP code within the MedeA simulation package. GGA with PBE exchange and correlation method was used.
2：Sample Selection and Data Sources:
3x3x2 super cell of rutile TiO2 with 108 atoms was used. Ti atoms were replaced by noble metal atoms (Ag, Au, Pt).
3：List of Experimental Equipment and Materials:
VASP code, MedeA simulation package.
4：Experimental Procedures and Operational Workflow:
Geometric relaxation of each structure was performed until the maximum value of the unbalanced inter-atomic force component was less than 0.02 eV/?. Spin polarized density of states was calculated for each optimized structure.
5：02 eV/?. Spin polarized density of states was calculated for each optimized structure.
Data Analysis Methods:
5. Data Analysis Methods: Magnetic moment, Gibbs free energy, and defect formation energy were calculated for each structure. Spin-spin interaction studies were conducted to compare ferromagnetic and anti-ferromagnetic states.
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