The calculated physical properties of silver bismuth sulfide are compared with the experimental results and good agreement was observed.
📌 3 Key Takeaways
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Objective & Hypothesis:In this work, we use first-principles calculations based on density-functional theory generalized gradient approximation (Perdew Burke Ernzerhof, PBE).
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Key Findings & Data:Cubic and hexagonal AgBiS2 structures have been performed using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method to investigate the structural, optical and electronic properties.
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Conclusion & Impact:The calculated physical properties of silver bismuth sulfide are compared with the experimental results and good agreement was observed.
In this work, we use first-principles calculations based on density-functional theory generalized gradient approximation (Perdew Burke Ernzerhof, PBE). Cubic and hexagonal AgBiS2 structures have been performed using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method to investigate the structural, optical and electronic properties. We have calculated the ground-state energy, the lattice constant, DOS, band gap and dielectric constant of cubic and hexagonal AgBiS2 by using Wien2k packet. The calculated physical properties of silver bismuth sulfide are compared with the experimental results and good agreement was observed.
BALCI, G. K., AYHAN, S. (2022). Ab-initio calculations of structural, optical and electronic properties of AgBiS2. International Advanced Researches and Engineering Journal, Cilt: 2 - Sayı: 1, 1–8. https://ajindex.com/articles/539402
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