研究目的
To investigate the magnetic and electronic properties of GaN doped with Cr and codoped with Cr and V using Ab-initio and Monte Carlo methods, predicting ferromagnetic and half-metallic behavior for spintronic applications.
研究成果
The compounds Ga1-xCrxN and Ga1-2xCrxVxN exhibit ferromagnetic and half-metallic behavior with 100% spin polarization at the Fermi level, Curie temperatures above room temperature, and stability enhanced by codoping. They are strong candidates for spintronic technologies.
研究不足
The study is theoretical and computational, relying on approximations such as GGA and scalar-relativistic approximation; it does not include experimental validation or address potential synthesis challenges for the compounds.
1：Experimental Design and Method Selection:
The study uses Ab-initio calculations based on density-functional theory with the Korringa–Kohn–Rostoker (KKR) Green-function method combined with coherent-potential approximation (CPA) and generalized-gradient approximation (GGA), and Monte Carlo simulations using the Heat-Bath algorithm and Ising model to study magnetic properties at different temperatures.
2：Sample Selection and Data Sources:
The compounds studied are Ga1-xCrxN and Ga1-2xCrxVxN with x =
3：04, 05, and 06, using a cubic GaN structure with lattice parameter a = 50 ?. List of Experimental Equipment and Materials:
Computational methods only; no physical equipment or materials are mentioned.
4：Experimental Procedures and Operational Workflow:
For Ab-initio, calculations include total energy vs. lattice parameter, density of states (DOS), magnetic moments, and magnetic energy differences. For Monte Carlo, simulations use a 15x15x15 lattice with periodic boundary conditions, 10^5 Monte Carlo steps per site after equilibration, and calculation of magnetization and susceptibility.
5：Data Analysis Methods:
Data analyzed using mean-field method for Curie temperature and Jackknife method for error estimation; plots generated for DOS, magnetization, and susceptibility.
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