Evidence map›Paper›PMID 42570125›Full record

ArticleJournal of molecular modeling2026

A-site cation engineering in lead-free halide double perovskites A

Abdelkebir Ejjabli, Mohamed Karouchi, Hamza Errahoui, Abdelmounaim Laassouli, Aymane El Haji, Youssef Lachtioui, Omar Bajjou

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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. Not yet cited in PubMed.

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0citing papers in PubMed
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1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

7 authors.

Abdelkebir EjjabliLaboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal, 23000, Morocco. ejjabliabdelkebir@gmail.com.ORCID https://orcid.org/0009-0008-7645-1488
Mohamed KarouchiLaboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal, 23000, Morocco.
Hamza ErrahouiLaboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal, 23000, Morocco.
Abdelmounaim LaassouliLaboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal, 23000, Morocco.
Aymane El HajiLaboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal, 23000, Morocco.
Youssef LachtiouiLaboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal, 23000, Morocco.
Omar BajjouLaboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, BP 523, Beni Mellal, 23000, Morocco.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextLead-free halide double perovskites have emerged as promising alternatives to toxic lead-based perovskites for optoelectronic and photovoltaic applications due to their structural stability and tunable physical properties. In this work, the structural, mechanical, electronic, optical, and bonding properties of A

methodsFirst-principles calculations were performed within the framework of Density Functional Theory (DFT) using the CASTEP code based on the plane-wave pseudopotential method. The exchange-correlation effects were treated using the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional. Structural optimization was carried out using the Broyden-Fletcher-Goldfarb-Shanno (BFGS) minimization scheme with ultrasoft pseudopotentials and Monkhorst-Pack k-point sampling. The electronic, mechanical, optical, and bonding properties were calculated using the optimized crystal structures.

Indexed as

A-site substitutionDensity functional theoryElectronic propertiesLead-free halide perovskitesMechanical stabilityOptical propertiesPopulation analysis

Identifiers

PMID42570125

What OpenQuestion holds

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.