Perovskite-type hydrides ACaH3 (A = Li, Na): computational investigation on materials properties for hydrogen storage applications

Sol-Hyang Ri, Un-Gi Jong, Thae-Song Im and Un-Ryong Rim

RSC Adv., 2025, 15, 19245
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Theoretical advances and future perspectives of all-inorganic germanium-based perovskites

Ziming Kuang, Baoyun Liang, Tengcheng Huang, Tingting Shi and Weiguang Xie

J. Mater. Chem. C, 2025, 13, 18043
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Insight into NaSiCl3: a lead-free perovskite for the next generation revealed by DFT and SCAPS-1D

Selma Rabhi, Asif Nawaz Khan, Oualid Chinoune, Rania Charif, Nabil Bouri, Samah Al-Qaisi, Shima Sadaf, Amal BaQais and Mir Waqas Alam

Phys. Chem. Chem. Phys., 2025, 27, 13490
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Theoretical insights into lattice dynamics and thermal transport properties of lead-free quadruple halide perovskite Cs4CuSb2Cl12

Un-Sok Pak, Dok-Song Che Gal, Song-Myong Jang and Un-Gi Jong

Mater. Adv., 2026
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First-principles investigation of lead-free double perovskites Cs2NaGaX6 (X = F, Cl, and Br) for optoelectronic applications

Sudip Dey Dipta, Jahirul Islam, Soumaya Gouadria, Md. Shahid Ahmad, Ali El-Rayyes and Md. Saiduzzaman

New J. Chem., 2026, 50, 4910
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First-principles study on the electronic, transport, optical and mechanical properties of cubic boron phosphide

Jing-Yi Xia, Juan Gao, Zheng-Tang Liu and Qi-Jun Liu

J Mol Model, 2025, 31
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Designing high-capacity hydrogen storage materials: DFT insights into Ca-based complex hydrides MCa M′ H6 (M = Li, Na; M′ = Co, Rh, Ir)

Asif Hosen, Ebrahim Nemati-Kande, Hanof Dawas Alkhaldi, Ahmad A. Mousa, Ali Akremi, Imed Boukhris and Mohammed S. Abu-Jafar

Journal of Materials Research and Technology, 2025, 36, 8688
DOI: 10.1016/j.jmrt.2025.05.112

Tin-based halide hybrid (C₆H₁₈N₂)[SnCl₆] as an efficient electrochemical sensor for trace Bisphenol A detection: structural and functional insights

Najeh Abbassi, Ahlem Guesmi, Jassem Wannassi, Noureddine Mhadhbi, Fehmi Boufahja, Naoufel Ben Hamadi, Walid Rekik, Abdellah Tahiri, Houcine Barhoumi and Houcine Naïli

Microchemical Journal, 2025, 217, 114874
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First-principles investigations for electronic and thermoelectric properties of XGeF3(X = K, Rb): Nonlocal corrections and SCAN insights

Muhammad Ahmed, Abu Bakar, Rana Ali Ahmad and Shahid M. Ramay

Physica B: Condensed Matter, 2024, 688, 416114
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Structural and multifunctional properties of elpasolite-type K2XInI6 (X = Li, Na, K and Cs) compounds for photovoltaic applications

Nawishta Jabeen, Sumaira Zafar, Ahmad Hussain, Fakhra un Nisa, Aseel Smerat and Nidhal Ben Khedher

Computational Condensed Matter, 2025, 45, e01128
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Exploring photocatalytic and photovoltaic applications of chalcogenide Perovskites, ABS3 (A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn): A First-Principles investigation using the HSE-06 hybrid functional

Eman Khalafalla Mahmoud, S.I. El-dek, Ahmed A. Farghali and Mohamed Taha

Inorganic Chemistry Communications, 2025, 172, 113650
DOI: 10.1016/j.inoche.2024.113650

Synergistic Band/Trap Engineering in RbCdF3:Mn2+ for High‐Resolution Dual‐Mode X‐Ray Imaging: Ghost‐Free Real‐Time and Multi‐Cycle Time‐Delay

Shasha Wang, Xinxin Han, Dongxi Liu, Linghang Kong, Tao Hu, Qilin Wei, Hui Peng, Ruosheng Zeng and Bingsuo Zou

Laser & Photonics Reviews, 2026
DOI: 10.1002/lpor.202503031

Investigation of structural, mechanical, electronic, optical, and thermodynamic properties of AXI3 (A = Li, Na; X = Ca, Sr, and Ba) halide perovskites for emerging energy technologies: A DFT study

Md. Tanvir Hossain, Tasmi Akter, Jahirul Islam, Md. Al-Amin Bhuiyan Shuvo, Kamal Hossain and Md. Adil Hossain

Materials Science in Semiconductor Processing, 2025, 188, 109235
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Synthesis of thermally stable orange light-emitting phosphors: characterization and investigations of Sm 3+ -doped CsCaF 3 phosphors for solid-state-lighting applications

R. Kameshwaran, V. Jayapradha, Abdullah N. Alodhayb, Muthumareeswaran Muthuramamoorthy, B. Chandrasekaran, G. Annadurai and K. Ganesh Kumar

Journal of Information Display, 2025, 26, 221
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Search for Efficient Absorber Materials from A2B Binary Compounds: A Comprehensive Computational Modeling Approach

Arslan Zulfiqar, Khalid Riaz, Muhammad Zulfiqar, Saif M. H. Qaid, Bandar Ali Al-Asbahi, Muhammad Saqib Arslan, Muhammad Usman and Suming Zeng

ACS Appl. Electron. Mater., 2025, 7, 33
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Unveiling the pressure-driven modulations in AGeF3 (A = Na, Tl) cubic perovskite halides for enhanced optoelectronic performance

Shariare Hossain Rabbi, Tariqul Islam Asif, Md Istiaque Ahmed, Md Saiduzzaman and Minhajul Islam

Computational Condensed Matter, 2024, 38, e00887
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Characterization of a thermally stable red-light-emitting phosphor: synthesis, photoluminescence, and thermoluminescence studies of CsCaF 3 compound doped with Eu 3+ for solid-state lighting applications

N. Hema, B. Chandrasekaran, R. Kameshwaran, M. Ammal Dhanalakshmi, V. Rathina Mala, G. Annadurai, K. Ganesh Kumar, M. Vimalan and Mohammed F. Albeshr

Journal of Information Display, 2025, 26, 45
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Exploring A3-xBxAlH6 (A/B Li, Na, K; x = 0, 1, 2) complex hydrides for efficient hydrogen storage: A systematic computational approach

Asif Hosen and Md. Rafiqul Islam

International Journal of Hydrogen Energy, 2025, 151, 150220
DOI: 10.1016/j.ijhydene.2025.150220

Probing the Charge Density and Physical Properties of Perovskite‐Derived Alkaline Oxy‐Fluoride Compounds for Supercapacitor Applications

Nawishta Jabeen, Sumaira Zafar, Ahmad Hussain and Aseel Smerat

Surface & Interface Analysis, 2026, 58, 101
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First-principles studies on the structural, elastic, electronic and optical properties of K2TiBr6 under high pressure

Chenhao Shang, Zhixiang Geng, Shimin Chen, Limin Chen, Cheng Yang, Chao Wei, Chunsheng Liu and Qiyun Xie

Phys. Scr., 2024, 99, 105930
DOI: 10.1088/1402-4896/ad72a2

Computational investigation on lead-free halide double perovskites Cs 2 BiAuX 6 (X = Cl, Br) for optoelectronic, and thermoelectric devices

Mahalakshmi Ponniah and Punithavelan Nallamuthu

Phys. Scr., 2025, 100, 085990
DOI: 10.1088/1402-4896/adf9a4

DFT analysis of KSiO3-xHx: exploring its hydrogen storage and emerging physical properties

Maira Mureed, Sajid Gillani, Zubia Kiran, M. Fayyaz, Usman Akram and Ali Ahmed

Computational Materials Science, 2025, 259, 114206
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Pressure-induced band gap engineering and enhanced optoelectronic properties of non-toxic ZnInF3 perovskite: Insights from density functional theory

Sana Ullah and Muhammad Shafiullah

Journal of Physics and Chemistry of Solids, 2025, 206, 112831
DOI: 10.1016/j.jpcs.2025.112831

DFT+U screening of the physical properties of XWO3 (X=Sr, Cd) perovskite oxides

S. Bahhar, A. Jabar, A. Tahiri, M. Louzazni, S. Benyoussef, L. Bahmad, M. Idiri and H. Bioud

Physica B: Condensed Matter, 2025, 713, 417304
DOI: 10.1016/j.physb.2025.417304

Structural, mechanical, optoelectronic properties of AgMgX3 (X=F, Cl, and Br) perovskites: DFT calculations

Y. Selmani and L. Bahmad

Mod. Phys. Lett. B, 2025, 39
DOI: 10.1142/S0217984925501660

Ab initio study of the structural, electronic, and optical properties of fluoro-double perovskites A2SbAgF6 (A = Li, K, Rb) for photovoltaic and optoelectronic applications

Mohammed Abdellaoui, Rodouan Touti, Abdelghafour El Mekkaouy, El Houcine Akarchaou, Lamiae Talha, Abdellah Tahiri, Mohamed Filali and Samir Chtita

Next Materials, 2026, 10, 101548
DOI: 10.1016/j.nxmate.2025.101548

Pressure‐Induced Structural, Electronic, and Optical Properties of Lead‐Free NaGeX3 (X = F, Cl, Br, and I) Perovskites: First‐Principles Calculation

Md. Amran Sarker, Mahin Muntasir, Md. Al Momin, Md. Solayman and Md. Rasidul Islam

Advcd Theory and Sims, 2024, 7
DOI: 10.1002/adts.202400112