研究目的
Investigating the electronic structure and magnetic properties of (Ga,Co) co-doped ZnO system using first-principles calculations based on density functional theory within GGA formalism.
研究成果
The study concludes that (Ga,Co) co-doped ZnO is more energetically stable than Co-doped ZnO, with Ga-doping reducing the band gap and changing the electronic structure from nearly halfmetallic to metallic. The ferromagnetic ground state is stable at lower Ga concentrations but vanishes as Ga concentration increases.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The ferromagnetic ground state in (Ga,Co) co-doped ZnO vanishes as Ga concentration increases, indicating a limitation in achieving stable ferromagnetism at higher Ga concentrations.
1：Experimental Design and Method Selection:
First-principles pseudo-potential method within the framework of the spin density-functional theory, using generalized gradient approximation (GGA) implemented in the Perdew-Burke-Ernzerhof functional (PBE).
2：Sample Selection and Data Sources:
72-atom 3a×3a×2c supercell based on a conventional ZnO wurtzite unit cell.
3：List of Experimental Equipment and Materials:
Vienna ab-initio simulation package (VASP), projector augmented wave (PAW) method.
4：Experimental Procedures and Operational Workflow:
Calculations performed with a cutoff energy of 500eV, gamma-centered grid of 8×8×8 (3×3×4) k-point sampling, Methfessel-Paxton smearing technique with a smearing width of 0.10eV.
5：10eV.
Data Analysis Methods:
5. Data Analysis Methods: Total energy calculations corresponding to FM and AFM phases for both short and far Co-Co distances, analysis of total density of states (TDOS) and partial density of states (PDOS).
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