研究目的
To investigate the phonon spectrum of CdGa2S4 both experimentally by Raman spectroscopy and theoretically using the density functional theory (DFT), and to identify the vibrational modes based on the point symmetry group.
研究成果
The study successfully identified 11 active Raman modes in CdGa2S4 and provided a detailed analysis of its phonon dispersion and DOS. The results show satisfactory agreement between theoretical and experimental data, contributing to the understanding of the lattice dynamics in CdGa2S4.
研究不足
The study is limited to the phonon spectrum analysis of CdGa2S4 and does not explore other physical properties or materials. The theoretical calculations are based on certain approximations within the DFT framework.
1：Experimental Design and Method Selection:
The study combined experimental Raman spectroscopy with theoretical DFT calculations to analyze the phonon spectrum of CdGa2S
2：Sample Selection and Data Sources:
CdGa2S4 single crystals were grown by the method of gas-transport reactions.
3：List of Experimental Equipment and Materials:
A confocal Raman microspectrometer Nanofinder 30 (Tokyo Instr., Japan) with an Nd:YAG laser (λ = 532 nm) was used for Raman spectroscopy.
4：Experimental Procedures and Operational Workflow:
Raman spectra were measured in the backscattering geometry using unpolarized light.
5：Data Analysis Methods:
The phonon dispersion and density of states (DOS) were calculated ab initio within the density functional perturbation theory (DFPT) using the ABINIT code.
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