ArticleJournal of molecular modeling2023
Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Investigation of structural, electronic, optical, thermoelectric, and stability properties of NaJournal of molecular modeling · 2026Article
- Hydrogen storage efficiency and optoelectronic properties of structutal, mechanical, and dynamical stable perovskite (Li/Na/K)BHScientific reports · 2026Article
- Article
- Exploring the effect of pressure on the structural electronic and thermodynamic properties of CoHfGe half Heusler alloy using first principles calculation.Scientific reports · 2026Article
- First-principles calculations of structural, mechanical and electronic properties of erythritol tetranitrate, 2,4-dinitro- 1H-imidazole, 5-amino- 3,4-dinitro- 1H-pyrazole, 1,1'-dinitro- 3,3'-azo- 1,2,4-triazole, 1-(4-Nitro- 1H-pyrazol- 3-yl)- 1H-tetrazole and ammonium dinitroguanidine.Journal of molecular modeling · 2025Article
- DFT study of the binary intermetallic compound NdMnJournal of molecular modeling · 2025Article
- Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites CsJournal of molecular modeling · 2024Article
- Theoretical insight into physical characteristics of lead-free perovskites RbJournal of molecular modeling · 2024Article
- Structural, elastic, electronic, and optical properties of lead-free halide double perovskites CsJournal of molecular modeling · 2024Article
- A-Site Cation Replacement of Hydrazinium Lead Iodide Perovskites by Borane Ammonium Ions: A DFT Calculation.ChemistryOpen · 2024Article
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Authors and funding
4 authors.
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Abstract
contextIn this study, we predict the stability, elastic, electronic and optical properties of double perovskite (DP) Cs
methodsThe density functional theory (DFT) within generalized gradient approximation (GGA) scheme of Perdew, Burke and Ernzerhof (PBE) as implemented in Wien2k computational code is utilized to achieve stable structure, elastic, electronic and optical properties of this material. The dynamic stability of this material was studied using the finite displacement method implemented in the CASTEP computational code. The elastic results have been computed by the IRelast package implemented in the Wien2k computational code.
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