ArticleJournal of molecular modeling2026
Tuning optoelectronic properties in BaNaH
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- A-site cation engineering in lead-free halide double perovskites AJournal of molecular modeling · 2026Article
- Halide-driven tuning of structural, electronic, and optical properties in lead-free KJournal of molecular modeling · 2026Article
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Authors and funding
7 authors.
Funding
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Abstract
contextPerovskite hydrides are promising candidates for optoelectronic and hydrogen-related technologies, where B-site substitution offers an effective route to tune functional properties. We investigate BaNaH
methodsFirst-principles density-functional theory (DFT) calculations were carried out using CASTEP. Structural optimization and ground-state properties employed GGA-PBE with OTFG norm-conserving pseudopotentials, a 500 eV plane-wave cutoff, and a Monkhorst-Pack 6 × 6 × 6 k-point mesh. Band gaps were refined using the HSE06 hybrid functional. Carrier effective masses were extracted from the converged band structures, and frequency-dependent dielectric functions and derived optical quantities were computed within the independent-particle approximation for the optimized geometries.
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Registered trials
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