研究目的
Investigating the effects of carbon doping and vacancy defects on the magnetism of anatase TiO2 to understand the origin and mechanism of magnetism in such systems.
研究成果
Systems with coexisting interstitial C and O vacancies in anatase TiO2 achieve half-metallic ferromagnetism with a Curie temperature above room temperature, making them suitable for spintronic applications. The magnetism originates from strong hybrid coupling electron exchange effects among Ti-3d, O-2p, and C-2p orbits.
研究不足
The study is theoretical and relies on computational models, which may not fully capture all experimental conditions and complexities.
1：Experimental Design and Method Selection:
The study used generalized gradient approximation and Hubbard U method based on density functional theory to investigate the effects of C doping and vacancy defects on the magnetism of TiO
2：Sample Selection and Data Sources:
Systems with coexisting interstitial C and O vacancies were modeled.
3：List of Experimental Equipment and Materials:
The study utilized computational models of TiO2 with various doping and vacancy configurations.
4：Experimental Procedures and Operational Workflow:
The electronic structure and magnetic properties of the doped TiO2 systems were calculated and analyzed.
5：Data Analysis Methods:
The density of states, partial density of states, and net spin density distribution were analyzed to understand the magnetic properties.
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