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New J. Chem., 2025, 49, 13607
DOI: 10.1039/D5NJ02120K

Comprehensive investigation of the structural, mechanical, optical, and thermoelectric properties and photovoltaic performance of lead-free novel Li2PdCl6 and Na2PdCl6 using DFT and SCAPS-1D simulations

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DOI: 10.1039/D5NJ02449H

Comprehensive First-Principles Study of Structural, Electronic, Mechanical, Optical, and Thermoelectric Properties of Fe-Based Half-Heusler Compounds

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ACS Appl. Energy Mater., 2025, 8, 17416
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Band Gap Tuneability in Antiperovskite‐Based Nitrides AE3PnN and Imides AE5Pn2(NH)2 (AE = Ca, Sr; Pn = As, Sb, Bi)

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Angew Chem Int Ed, 2026
DOI: 10.1002/anie.1423389

Comprehensive first-principles study of structural, electronic, magnetic, elastic, ferro-piezoelectricity, thermodynamic, and thermoelectric properties of hexagonal GaMnO3 perovskite for multiferroic applications

Omar Lahmar, Ali Mir and Moued Mebrek

Computational Condensed Matter, 2025, 45, e01150
DOI: 10.1016/j.cocom.2025.e01150

Common errors in BoltzTraP-based calculations

Øven A. Grimenes and Kristian Berland

Computational Materials Science, 2026, 262, 114380
DOI: 10.1016/j.commatsci.2025.114380

Band Gap Tuneability in Antiperovskite‐Based Nitrides AE3PnN and Imides AE5Pn2(NH)2 (AE = Ca, Sr; Pn = As, Sb, Bi)

Thanh G. Chau, Florian Wolf, Dan Han, Saloni, Teak D. Boyko, Stefan S. Rudel, Thomas Bein, Hubert Ebert, Alexander Moewes and Wolfgang Schnick

Angewandte Chemie, 2026
DOI: 10.1002/ange.1423389

Investigating Optoelectronic and Thermoelectric properties of based Platinum semiconductor half-Heusler’s Ta (Tl/In/Ga) Pt

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Physica B: Condensed Matter, 2026, 732, 418545
DOI: 10.1016/j.physb.2026.418545

Designing new antiperovskites derivatives Ra3BiA3′ (A′ = F, Cl, Br, I) for photovoltaic application: A DFT study

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Surfaces and Interfaces, 2025, 73, 107478
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Probing the structural, mechanical, electronic, thermodynamic, and optical properties of K3TO (T = Cu, Ag, Au) Antiperovskites for optoelectronic applications using the DFT framework

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Inorganic Chemistry Communications, 2026, 185, 116103
DOI: 10.1016/j.inoche.2025.116103

Structural stability, elastic anisotropy and thermophysical behavior of the Au10In3 intermetallic compound: insights from first-principles calculations

Chun-Fu Lin, Hsien-Tsung Lin and Ching-Feng Yu

Journal of Mechanics, 2025, 41, 322
DOI: 10.1093/jom/ufaf027