研究目的
To investigate the electronic, bonding, and optical properties of the LiGaGe2X6 (X = S, Se, and Te) compounds through ab initio calculations based on density functional theory.
研究成果
The study demonstrated that the substitution of anion S with Se or Te enhances the polarization effect and coordination structure distortions in the polyhedra groups, affecting both the electronic and optical properties of the compounds. This makes the compounds more suitable for device-based optical applications. The findings are supported by good agreement with available experimental data.
研究不足
The study is limited by the theoretical nature of the calculations, which may not fully capture all experimental conditions and behaviors. Additionally, the focus on specific compounds may limit the generalizability of the findings to other materials.
1：Experimental Design and Method Selection:
The study employed first-principles calculations based on density functional theory (DFT) using the Vienna Ab-initio Simulation Package (VASP). The Perdew–Burke–Ernzerhof (PBE) version of the generalized gradient approximation (GGA) was used for the exchange-correlation functional in connection with the projector-augmented wave (PAW) method.
2：Sample Selection and Data Sources:
The study focused on three infrared LiGaGe2S6, LiGaGe2Se6, and LiGaGe2Te6 compounds.
3：List of Experimental Equipment and Materials:
The calculations were performed using the ELK full-potential linear augmented plane wave (FP-LAPW) code and the TOPCHEM code for analyzing the topology of the electron density.
4：Experimental Procedures and Operational Workflow:
The convergence of atomic relaxation was reached when forces acting on atoms were less than 0.001 eV/?. A dense special k-points sampling (1000 k-points) was used for the Brillouin zone, and an energy cutoff of 600 eV was used to ensure convergence of the total energy.
5：001 eV/?. A dense special k-points sampling (1000 k-points) was used for the Brillouin zone, and an energy cutoff of 600 eV was used to ensure convergence of the total energy.
Data Analysis Methods:
5. Data Analysis Methods: The electron localization function index (ELF) was used to analyze the topology of the electron density. The Mulliken population analysis was employed to quantify specific interactions between atoms.
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