研究目的
To investigate the electronic structure and magnetic behavior of InGaN doped with rare earth elements (Eu and Tm) using first-principles density functional theory calculations.
研究成果
The In site is the preferred doping site for Eu and Tm in InGaN, resulting in semiconductors with direct band gaps. The ferromagnetic state is more stable than the antiferromagnetic state, with magnetic moments primarily due to RE-4f states and small induced moments on other atoms. The hybridization between RE-4f and N-2p states is strong, influencing the electronic and magnetic properties.
研究不足
The study is based on computational simulations and does not involve experimental validation; limitations include the use of specific approximations (LSDA+U) and the focus on zero-temperature properties, which may not fully capture real-world conditions or thermal effects.
1：Experimental Design and Method Selection:
The study employs scalar relativistic full-potential linear augmented-plane-wave plus local orbital (FPLAPW + lo) method based on density functional theory (DFT) with LSDA+U approximation to account for electron-electron repulsion in 4f shells. A 32-atom supercell (2ax2ax2c) of wurtzite structure is used for modeling.
2：Sample Selection and Data Sources:
The samples are theoretical models of InGaN alloy doped with Eu or Tm at In or Ga sites, with specific compositions (e.g., In
3：25Ga75N:
RE).
4：List of Experimental Equipment and Materials:
Computational software (Wien2k code) is used for calculations; no physical equipment is mentioned.
5：Experimental Procedures and Operational Workflow:
Calculations involve volume optimization using Murnaghan's equation of state, formation energy calculations, band structure and density of states analysis, and magnetic moment calculations for ferromagnetic and antiferromagnetic states.
6：Data Analysis Methods:
Data is analyzed through band gap determination, density of states plots, and comparison of total energies for different magnetic configurations.
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