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[1]
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DFT study of structural, electronic, and optical characteristics of Cs2RbAuM6 (M = Cl, F)
Materials Chemistry and Physics,
2026
DOI:10.1016/j.matchemphys.2025.131439
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[2]
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Comprehensive First‐Principles Investigation of the Structural, Optical, Mechanical, Phononic, Thermal, Thermodynamic, and Thermoelectric Properties of A2GeX6 Double Halide Perovskites for Energy and Optoelectronic Applications
Energy Technology,
2026
DOI:10.1002/ente.202502073
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[3]
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Tuning exciton binding and photoabsorption in vacancy-ordered halide double perovskites Rb2ZrX6 (X = Cl, Br, I)
Applied Physics Letters,
2025
DOI:10.1063/5.0281038
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[4]
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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
New Journal of Chemistry,
2025
DOI:10.1039/D5NJ02449H
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[5]
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Exploring the physical properties of indium based halide double perovskites for optoelectronic and photocatalytic applications: A DFT study
Computational Condensed Matter,
2025
DOI:10.1016/j.cocom.2025.e01167
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[6]
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DFT Insights on the Future Prospects of Ba2PrXO6 (X = Ir, Pt) Double Perovskites for High-Energy Applications
Journal of Inorganic and Organometallic Polymers and Materials,
2025
DOI:10.1007/s10904-024-03363-2
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[7]
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An extensive study of structural, electronic, optical, mechanical, and thermodynamic properties of inorganic oxide perovskite materials ScXO3 (X = Ga, In) for optoelectronic applications: A DFT study
Inorganic Chemistry Communications,
2025
DOI:10.1016/j.inoche.2024.113459
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[8]
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Theoretical study of vacancy-ordered rubidium double perovskites (Rb2VBr6, Rb2CrBr6, and Rb2MnBr6) for spintronics, optoelectronics and thermoelectronics applications
Physics Letters A,
2025
DOI:10.1016/j.physleta.2025.130276
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[9]
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Probing the role of silver and gold based double perovskite halide oxides for optoelectronic and photocatalytic applications
Materials Science in Semiconductor Processing,
2025
DOI:10.1016/j.mssp.2025.109367
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[10]
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Insight into spin polarization, Fermi surface, band structure and Thermophysical properties of Sc2ZrSi inverse Heusler
Chemical Physics,
2025
DOI:10.1016/j.chemphys.2025.112749
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[11]
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SbIV, an Unusual Player in 2D Spintronic Devices
ACS Nano,
2025
DOI:10.1021/acsnano.5c05027
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[12]
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First-principles calculations to investigate structural, electronic, and optical properties of zinc-blende BxGa1−xN and AlxGa1−xN ternary alloys
Next Research,
2025
DOI:10.1016/j.nexres.2025.100691
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[13]
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First-principles investigation of spin characteristics and thermoelectric properties in Ba2SmMoO6 and Ba2EuMoO6 double perovskites
Physica B: Condensed Matter,
2024
DOI:10.1016/j.physb.2024.416536
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[14]
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Structural, thermodynamic, magnetic and electronic properties of novel bromide double perovskites Rb2XBr6 (X4+ = V4+, Cr4+, Mn4+) from first-principles DFT computational modeling
Computational Condensed Matter,
2024
DOI:10.1016/j.cocom.2024.e00976
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[15]
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First-Principles Study of Structural, Elastic, Mechanical, Magnetic, Electronic and Thermoelectric Properties of Half Metallic Ga2NbX6 (X = Cl, Br) Variant Perovskites
Journal of Inorganic and Organometallic Polymers and Materials,
2024
DOI:10.1007/s10904-024-03364-1
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