研究目的
Investigating the electronic properties and magnetization of rutile polymorph CoxTi1-xO2 super cell at various cobalt (Co) concentrations using first principle calculation.
研究成果
The study concludes that the band gap of CoxTi1-xO2 decreases with increasing cobalt concentration, indicating a phase change from insulator to semiconductor or metal. At 50.0% cobalt concentration, the material exhibits ferromagnetic nature due to asymmetric density of states for spins up and spins down.
研究不足
The discrepancy in the band gap calculation due to different approximations and the slight difference in the equilibrium lattice constant from experimental values.
1：Experimental Design and Method Selection:
First principle computational study using Quantum Espresso software with plane-wave basis set and ultrasoft pseudopotentials within density functional theory (DFT), using a local density approximation potential (LDA).
2：Sample Selection and Data Sources:
1×1×3 super cell of CoxTi1-xO2 at various cobalt (Co) concentrations.
3：List of Experimental Equipment and Materials:
Quantum Espresso Package.
4：Experimental Procedures and Operational Workflow:
Calculation of electronic band structure, density of states (DOS), and magnetization at various cobalt concentrations.
5：Data Analysis Methods:
Analysis of band gap, DOS, and magnetization as functions of cobalt concentration.
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