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RESEARCH PAPER · Physica Scripta · 2023

Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb)

Djamel Allali, Rabie Amari, Abdelmadjid Bouhemadou, Ammar Boukhari, Bahri DEGHFEL, Saber Sâad Essaoud, Saad Bin-Omran, Missoum Radjai, R. Khenata, Yarub Al-Douri

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Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb)OriginalA first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)47First-principles calculation to investigate structural and opto-electronic properties of transition base halide perovskite oxides for solar cell applications19Synthesis and characterization of Co3O4, CuO and NiO and nanoparticles: Evaluation of structural, vibrational, morphology and thermal properties6First-principles calculations to investigate pressure effect on structural, mechanical, electronic and thermodynamic properties of NADFP·DMF0First-principles calculations to investigate structural, electronic, optical and mechanical properties of Hafnium-based compounds1Synthesis, analysis and characterization of Mo-doped Fe3O4 nanoparticles decorated on rGO as an anode for high-performance supercapacitors6DFT Analysis of Alkali Scandium Sulfides AScS2 (A = K, Rb): Unveiling Structural, Electronic, and Optical Properties for Enhanced Photocatalysis11First‐principles calculations to investigate electronic thermodynamic and optical properties of the RbScO2 alloy6First-principles calculations to investigate thermodynamic, mechanical and electronic properties of Penta-C72 carbon under pressure effect6First-principles calculations to investigate the bulk, electronic, optical and thermoelectric properties of BaGe 2 As 2 and BaGe 2 P 2 alloys1First-principles calculations to investigate structural, electronic, magnetic mechanical, and thermal properties of half-Heusler alloys CoYGe (Y = Mn, Fe): using GGA and GGA+U potentials2First-principles calculations to investigate structural, electronic, mechanical, optical, vibrational, thermal properties, and hydrogen storage capabilities of Rb2SnH4 for hydrogen storage applications18Electronic structure, elastic behavior, and stability of Pressure-Responsive Lithium-Based Intermetallics: A study of Li2PdX (X = Ga, Ge, In), Li2InPt, Li2InAu, and LiPd31First-principles calculations to investigate structural and opto-electronic properties of TM2AlC (TM=Cr, Mo) ternary ceramic-metal phases6Synthesis and analysis of surface defect induced tuning of band bending and work function of ZnO nanoparticles7First-principles calculations to investigate stability, optoelectronic, and magnetic properties of Ca-doped ZnFe2O47Band gap engineering and electronic structure of Cu2Ni(Sn,Ge,Si)Se4 kesterites: A DFT perspective on new earth-abundant semiconductors for high-performance photovoltaics4First-principles calculations to investigate structural, magneto-electronic, elastic, thermodynamic, and thermoelectric properties of Co2LuY (Y = Zr, Hf) alloys for potential industrial application7Synthesis, analysis and characterization of structural, optical, photoluminescence, chromaticity, antimicrobial, antioxidant, and hemolysis properties of SnO2-NiO nanocomposites4First-principles calculations to investigate structural, electronic, and optical properties of zinc-blende B x G a 1 − x N and A l x G a 1 − x N ternary alloys0First-principles investigations of structural, electronic and optical properties of cubic and tetragonal IrO23Study of structural stability, mechanical and optoelectronic properties of new earth-abundant Cu2Ni(Sn,Ge,Si)Se4 kesterites for photovoltaic applications6A combined experimental and first-principles study of tungsten ditelluride (WTe2) Weyl semimetal structure and optical characteristics2First-principles calculations to investigate structural, electronic, elastic and optical properties of Ag2ZnSnS4 and Ag2ZnSnTe4 alloys0First-principles calculations to investigate structural, electronic, optical, thermoelectric and NMR properties of K2PtCl6 for optoelectronic and energy conversion applications11First-Principles Investigation of Pressure-Induced Structural, Elastic, Electronic and Thermodynamic Properties of Germanide Compounds RRh2Ge2 (R = Y, La)0First-principles calculations to investigate structural, elastic, electronic and thermodynamic properties of monoclinic GaN 5 under high pressure0Effect of Processing Temperature and Zinc Oxide Layer on Optoelectronic and Energy Efficiency Properties of Polycrystalline Silicon Thin Film0Joint regulation mechanism of atomic occupation and composition on superconductivity of S-P binary cubic superconductors0First-principles calculations to investigate structural, electronic, optical, mechanical and elastic properties of orthorhombic CaSO40

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  1. A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)

    Computational Condensed Matter · 2023-12-30

    Djamel Allali, Abdelmadjid Bouhemadou, Saber Sâad Essaoud, Bahri DEGHFEL, Fares Zerarga, Rabie Amari, Missoum Radjai, Saad Bin-Omran, R. Khenata, Yarub Al-Douri

    Read original paper ↗ ·

  2. First-principles calculation to investigate structural and opto-electronic properties of transition base halide perovskite oxides for solar cell applications

    Solar Energy · 2024-04-12

    Hessa A. Alsalmah, Shahid Mehmood

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  3. Synthesis and characterization of Co3O4, CuO and NiO and nanoparticles: Evaluation of structural, vibrational, morphology and thermal properties

    Physics Letters A · 2024-05-08

    R. Varunamugi, K. Mathu Metha, C. Arun Paul, T. Sathyaseelan, S. Sathiyaraj, T. Prakash, R. Vandamar Poonguzhali, Е. Ranjith Kumar, Arunadevi Natarajan

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  4. First-principles calculations to investigate pressure effect on structural, mechanical, electronic and thermodynamic properties of NADFP·DMF

    Chemical Physics · 2024-07-14

    Xuan Zhang, Wei Zeng, Yong-Yi Lin, Qi‐Jun Liu, Fusheng Liu, Zheng‐Tang Liu, Zhi‐Xin Bai

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  5. First-principles calculations to investigate structural, electronic, optical and mechanical properties of Hafnium-based compounds

    Chemical Physics · 2024-07-20

    Geoffrey Tse

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  6. Synthesis, analysis and characterization of Mo-doped Fe3O4 nanoparticles decorated on rGO as an anode for high-performance supercapacitors

    Journal of Materials Science Materials in Electronics · 2024-07-31

    Meng Guo, Xueguo Liu, Jia Du, Yinghan Cao, Xuyang Li, Yan Zhang

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  7. DFT Analysis of Alkali Scandium Sulfides AScS2 (A = K, Rb): Unveiling Structural, Electronic, and Optical Properties for Enhanced Photocatalysis

    ACS Applied Optical Materials · 2024-08-27

    Muhammad Usman Saeed, Tayyba Usman, Shamiala Pervaiz, Zeeshan Ali, Yousef Mohammed Alanazi, Aziz-Ur-Rahim Bacha, Yasir Saeed

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  8. First‐principles calculations to investigate electronic thermodynamic and optical properties of the RbScO2 alloy

    Vietnam Journal of Chemistry · 2024-08-27

    Soukaina Dahri, A. Jabar, L. Bahmad, L.B. Drissi, Rachid Ahl Laamara

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  9. First-principles calculations to investigate thermodynamic, mechanical and electronic properties of Penta-C72 carbon under pressure effect

    Molecular Physics · 2024-10-09

    P. Arjun, Veerappan Nagarajan, Ramanathan Chandiramouli

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  10. First-principles calculations to investigate the bulk, electronic, optical and thermoelectric properties of BaGe 2 As 2 and BaGe 2 P 2 alloys

    Results in Materials · 2024-11-21

    Debora Nameme, George S. Manyali, Michael Nakitare Waswa, Job W. Wafula

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  11. First-principles calculations to investigate structural, electronic, magnetic mechanical, and thermal properties of half-Heusler alloys CoYGe (Y = Mn, Fe): using GGA and GGA+U potentials

    Journal of the Korean Ceramic Society · 2024-11-25

    Y. Toual, S. Mouchou, Upasana Rani, Abdelouahid Azouaoui, Ahmed Hourmatallah, Rachid Masrour, A. Rezzouk, Khalid Bouslykhane, Najib Benzakour

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  12. First-principles calculations to investigate structural, electronic, mechanical, optical, vibrational, thermal properties, and hydrogen storage capabilities of Rb2SnH4 for hydrogen storage applications

    Journal of Physics and Chemistry of Solids · 2025-02-07

    Cengiz Soykan, Cihan Kürkçü

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  13. Electronic structure, elastic behavior, and stability of Pressure-Responsive Lithium-Based Intermetallics: A study of Li2PdX (X = Ga, Ge, In), Li2InPt, Li2InAu, and LiPd3

    Materials Science and Engineering B · 2025-02-17

    Hussein Sabea Amnas Al-Serraji, Zahra Nourbakhsh, Aminollah Vaez, Daryoosh Vashaee

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  14. First-principles calculations to investigate structural and opto-electronic properties of TM2AlC (TM=Cr, Mo) ternary ceramic-metal phases

    Materials Chemistry and Physics · 2025-04-23

    Nan Wang, Yonghua Duan, Lishi Ma, Ancang Yang, Lin Su, Shanju Zheng, Mingjun Peng, Mengnie Victor Li

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  15. Synthesis and analysis of surface defect induced tuning of band bending and work function of ZnO nanoparticles

    Surfaces and Interfaces · 2025-05-10

    Neha Thakur, Sanjay Kumar Srivastava, Sanjiv Kumar Tiwari

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  16. First-principles calculations to investigate stability, optoelectronic, and magnetic properties of Ca-doped ZnFe2O4

    Radiation Physics and Chemistry · 2025-05-26

    Asif Hussain, Amin Ur Rahman, Javeria Shafique, Sikander Azam, Qaiser Rafique, MOHAMED ABDO NASSAN, Salah M. El‐Bahy

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  17. Band gap engineering and electronic structure of Cu2Ni(Sn,Ge,Si)Se4 kesterites: A DFT perspective on new earth-abundant semiconductors for high-performance photovoltaics

    Next Materials · 2025-06-02

    Iskandar Raufov, Dilshod Nematov, Saidjaafar Murodzoda, Anushervon Ashurov, Sakhidod Sattorzoda

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  18. First-principles calculations to investigate structural, magneto-electronic, elastic, thermodynamic, and thermoelectric properties of Co2LuY (Y = Zr, Hf) alloys for potential industrial application

    Solid State Communications · 2025-06-03

    A. El Galta, Rachid Masrour

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  19. Synthesis, analysis and characterization of structural, optical, photoluminescence, chromaticity, antimicrobial, antioxidant, and hemolysis properties of SnO2-NiO nanocomposites

    Materials Science and Engineering B · 2025-08-12

    J. Gajendiran, Idamakanti Siva Kalyani, Vellaturi Ramya, Ch.Siva Chakravarthi, S. Gnanam, J. Ramana Ramya, P. Balraju, G. Thennarasu, R. Suresh, Lalitha Gnanasekaran

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  20. First-principles calculations to investigate structural, electronic, and optical properties of zinc-blende B x G a 1 − x N and A l x G a 1 − x N ternary alloys

    Next research. · 2025-08-19

    Muyiwa Kehinde Bamgbose, G.A. Adebayo

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  21. First-principles investigations of structural, electronic and optical properties of cubic and tetragonal IrO2

    Vacuum · 2025-09-16

    Nan Wang, Yonghua Duan, Lin Su, Lishi Ma, Ancang Yang, Linhui Su, Bo Huang, Mengnie Victor Li

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  22. Study of structural stability, mechanical and optoelectronic properties of new earth-abundant Cu2Ni(Sn,Ge,Si)Se4 kesterites for photovoltaic applications

    Theoretical Chemistry Accounts · 2025-10-08

    Iskandar Raufov, Dilshod Nematov, Saidjafar Murodzoda, Anushervon Ashurov, Sakhidod Sattorzoda, Kodir Boturov

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  23. A combined experimental and first-principles study of tungsten ditelluride (WTe2) Weyl semimetal structure and optical characteristics

    The European Physical Journal Plus · 2025-11-21

    Sheena Shah, Kh. A. Ziq, Ahmed M. El‐Zohry, Said M. Al Azar, Anas Y. Al‐Reyahi, Watheq Al‐Basheer

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  24. First-principles calculations to investigate structural, electronic, elastic and optical properties of Ag2ZnSnS4 and Ag2ZnSnTe4 alloys

    Indian Journal of Physics · 2026-03-12

    R. Raja Madhavan, R. Aram Senthil Srinivasan, T. M. Chithresh, R. Meenakshi, Ratnavelu RAJESWARAPALANICHAMY, K. Iyakutti, Y. Kawazoe

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  25. First-principles calculations to investigate structural, electronic, optical, thermoelectric and NMR properties of K2PtCl6 for optoelectronic and energy conversion applications

    Materials & Design · 2026-03-28

    M.A. Ghebouli, K. Bouferrache, Brahim Ghebouli, Messaoud Fatmi, S. Alomairy, Murat Yaylacı, Aseel Smerat, M. J. A. Abualreish

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  26. First-Principles Investigation of Pressure-Induced Structural, Elastic, Electronic and Thermodynamic Properties of Germanide Compounds RRh2Ge2 (R = Y, La)

    Journal of Superconductivity and Novel Magnetism · 2026-04-01

    Fatima Zahraa Djilani, Missoum Radjai, Saber Sâad Essaoud, Abdelmadjid Bouhemadou

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  27. First-principles calculations to investigate structural, elastic, electronic and thermodynamic properties of monoclinic GaN 5 under high pressure

    International Journal of Modern Physics B · 2026-04-02

    Yun-Hao Wu, Wei Zeng, Zheng‐Tang Liu, Xuan Zhang

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  28. Effect of Processing Temperature and Zinc Oxide Layer on Optoelectronic and Energy Efficiency Properties of Polycrystalline Silicon Thin Film

    Physics of the Solid State · 2026-05-01

    M Aruna, N. Nagabhooshanam, Pragati Gajbhiye, Shivakrishna Dasi, B. Angel, L. Divakara Rao, Ramya Maranan, T Thirugnanasambandham, S. Sathiyamurthy

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  29. Joint regulation mechanism of atomic occupation and composition on superconductivity of S-P binary cubic superconductors

    International Journal of Modern Physics B · 2026-07-31

    Meng Wang, Zhi-Yuan Qiu, Miao Zhang, Zheng-Tang Liu, Q. J. Liu

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  30. First-principles calculations to investigate structural, electronic, optical, mechanical and elastic properties of orthorhombic CaSO4

    Journal of the Indian Chemical Society · 2026-08-20

    Haijun Hou, Hao-Yi Xu, Qing-Yuan Liu, Hong-Li Guo, Shun-Ru Zhang

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