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RESEARCH PAPER · Optical Materials · 2016

First principle calculation of physical properties of barium based chalcogenides BaM 4 S 7 (M = Ga, Al); a DFT, DFT-D and hybrid functional HSE06 study

Ali Benghia, Tahar Dahame, Bachir Bentria

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First principle calculation of physical properties of barium based chalcogenides BaM 4 S 7 (M = Ga, Al); a DFT, DFT-D and hybrid functional HSE06 studyOriginalSynthesis, X-Ray crystal structure, photophysical characterization and nonlinear optical properties of the unique manganese complex with picolinate and 1,10 phenantroline: toward the designing of new high NLO response crystal48Mechanistic insights into CO 2 reduction on Cu/Mo-loaded two-dimensional g-C 3 N 4 (001)82Mid-Infrared Nonlinear Optical Materials Based on Metal Chalcogenides: Structure–Property Relationship338Design and synthesis of a nonlinear optical material BaAl 4 S 7 with a wide band gap inspired from SrB 4 O 764Identifying On‐Surface Site‐Selective Chemical Conversions by Theory‐Aided NEXAFS Spectroscopy: The Case of Free‐Base Corroles on Ag(111)8Elucidating linear and nonlinear optical properties of defect chalcopyrite compounds ZnX2Te4 (X=Al, Ga, In) from electronic transitions13Synthesis and characterization of pure and cobalt doped magnesium oxide nanoparticles: Insight from experimental and theoretical investigation61Be3N2 monolayer: A graphene-like two-dimensional material and its derivative nanoribbons23Electronic, elastic, linear and nonlinear optical properties of beryllium based chalcopyrite BeMN2 (M = C, Si): An ab-initio study15Exploring N3 ruthenium dye adsorption onto ZnTiO3 (101) and (110) surfaces for dye sensitized solar cell applications: Full computational study32Effect of iodic acid concentration in preparation of zinc iodate: Experimental characterization of Zn(IO3)2, and its physical properties from density functional theory18A review on the recently developed promising infrared nonlinear optical materials103DFT aspects of the elastic, mechanical, magnetic, thermodynamic and optical properties of Ce3XY perovskites21First-principle investigation of TlGaAs alloys for band detection in SWIR region1Theoretical studies on nonlinear optical properties of BaGa4Q7 (Q = S, Se) crystals4First-Principles Calculations to Investigate the Effect of Van der Waals Interactions on the Crystal and Electronic Structures of Tin-Based 0D Hybrid Perovskites65Analyzing the atomic pair distribution function of BMT-based nanopowders via X-ray diffraction0Exploring the Optoelectronic Potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) Compounds Through First-Principles Analysis of Structural, Electronic, and Optical Properties15Data driven enhancement of mid-infrared non-linear optical properties of quaternary and ternary chalcogenides6The structural, stability, electronic, optical and thermodynamic properties of Ba2AsXO6（X = V, Nb, Ta）double perovskite oxides: A First-Principles study26Physical properties of novel double perovskite oxides Ba2XSbO6(X = P, As) by first-principle calculations34Physical properties of novel double perovskite oxides Ba2AlXO6(X = Nb, Ta) by first-principle calculations26The electronic and optical properties of group III-V semiconductors: Arsenides and Antimonides10First principles investigations of linear and nonlinear optical, radiation shielding and thermoelectric properties of the non-centrosymmetric Ba-based chalcogenides Ba2In2X5 (X=S, Te)7Exploration of A2BH6(A = K, Rb; B = Ge, Sn) hydrides for hydrogen storage applications: A first principles study88A density functional theory study of two-dimensional bismuth selenite: layer-dependent electronic, transport and optical properties with spin–orbit coupling6A DFT study to investigate of K2LiXH6 (X = Al, Ga, In) perovskite hydrides for hydrogen storage application88First-Principles Study on the Physical Properties of Hydrogen Storage Materials X2MgH 6 (X =Ca, Sr, Ba)0Leveraging LLMs to identify patent-free glass materials2Study of the structural and elastic properties of nonlinear optical material BaGa4S70Ba-based IR nonlinear optical materials: synthesis, growth, structures, and properties6Exploring the structural stability, hydrogen storage capacity, electronic and optical properties of K2LiXH6 (X = Si, Ge, Sn) hydrides: A first-principles study3First-principles exploration of X2NiH6 (X = Li, Na, K) perovskite hydride as high-capacity hydrogen storage and wide-bandgap optoelectronic materials3First-principles calculations to investigate structural, elastic, phonon, electronic, and optical properties of perovskite hydrides Cs2XH6 (X = Si, Ge, Sn) for hydrogen storage and optoelectronic applications2DFT-based insights into the stability and multifunctional properties of X2LiMgH6(X = Cs, K) hydride perovskites for hydrogen storage applications1Hydrogen Storage Properties of XFe 3 H 8 Hydrides: A First‐Principles Study0First-principles study of Be-based double perovskite hydrides Li2BeMgH6, Li2BeCaH6, and Na2BeMgH6: Hydrogen storage and optoelectronic properties0

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  1. Synthesis, X-Ray crystal structure, photophysical characterization and nonlinear optical properties of the unique manganese complex with picolinate and 1,10 phenantroline: toward the designing of new high NLO response crystal

    Journal of Physics and Chemistry of Solids · 2016-08-26

    Ömer Tamer, Davut Avcı, Yusuf Atalay

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  2. Mechanistic insights into CO 2 reduction on Cu/Mo-loaded two-dimensional g-C 3 N 4 (001)

    Physical Chemistry Chemical Physics · 2017-01-01

    Penghui Li, Fang Wang, Shiqian Wei, Xinyu Li, Ying Zhou

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  3. Mid-Infrared Nonlinear Optical Materials Based on Metal Chalcogenides: Structure–Property Relationship

    Crystal Growth & Design · 2017-03-15

    Fei Liang, Lei Kang, Zheshuai Lin, Yicheng Wu

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  4. Design and synthesis of a nonlinear optical material BaAl 4 S 7 with a wide band gap inspired from SrB 4 O 7

    Journal of Materials Chemistry C · 2018-01-01

    Dajiang Mei, Jian‐Qiao Jiang, Fei Liang, Shiyan Zhang, Yuandong Wu, Congting Sun, Dongfeng Xue, Zheshuai Lin

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  5. Identifying On‐Surface Site‐Selective Chemical Conversions by Theory‐Aided NEXAFS Spectroscopy: The Case of Free‐Base Corroles on Ag(111)

    Chemistry - A European Journal · 2018-03-01

    Hazem Aldahhak, M. Paszkiewicz, E. Rauls, Francesco Allegretti, Stefano Tebi, Anthoula Chrysa Papageorgiou, Y.‐Q. Zhang, L. Zhang, Tao Lin, Tobias Paintner, R. Koch, W. G. Schmidt, Johannes V. Barth, Wolfgang Schöfberger, Stefan Müllegger, Florian Klappenberger, U. Gerstmann

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  6. Elucidating linear and nonlinear optical properties of defect chalcopyrite compounds ZnX2Te4 (X=Al, Ga, In) from electronic transitions

    Solid State Sciences · 2018-08-04

    Yakoub Ayeb, Ali Benghia, Mohammed Benali Kanoun, Rabie Arar, Brahim Lagoun, Souraya Goumri‐Said

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  7. Synthesis and characterization of pure and cobalt doped magnesium oxide nanoparticles: Insight from experimental and theoretical investigation

    Superlattices and Microstructures · 2018-08-14

    Mohammed M. Obeid, Shaker J. Edrees, Majid M. Shukur

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  8. Be3N2 monolayer: A graphene-like two-dimensional material and its derivative nanoribbons

    AIP Advances · 2018-10-01

    Changpeng Chen, Bin Huang, Jinping Wu

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  9. Electronic, elastic, linear and nonlinear optical properties of beryllium based chalcopyrite BeMN2 (M = C, Si): An ab-initio study

    Physica B Condensed Matter · 2019-02-26

    Tahar Dahame, Mohamed Abdelilah Fadla, Bachir Bentria, Ali Benghia

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  10. Exploring N3 ruthenium dye adsorption onto ZnTiO3 (101) and (110) surfaces for dye sensitized solar cell applications: Full computational study

    Materials Today Energy · 2019-05-23

    Kacem Cherifi, Ali Cheknane, Ali Benghia, Hikmat Said Hilal, Khadidja Rahmoun, B. Benyoucef, Souraya Goumri‐Said

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  11. Effect of iodic acid concentration in preparation of zinc iodate: Experimental characterization of Zn(IO3)2, and its physical properties from density functional theory

    Vacuum · 2020-07-29

    Ali Benghia, Zoulikha Hebboul, Rihab Chikhaoui, Ibn Khaldoun Lefkaier, Amina Chouireb, Souraya Goumri‐Said

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  12. A review on the recently developed promising infrared nonlinear optical materials

    Dalton Transactions · 2021-01-01

    Ailijiang Abudurusuli, Junjie Li, Shilie Pan

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  13. DFT aspects of the elastic, mechanical, magnetic, thermodynamic and optical properties of Ce3XY perovskites

    The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics · 2021-10-19

    E. Güler, Melek Güler, Şule Uğur, Gokay Ugur

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  14. First-principle investigation of TlGaAs alloys for band detection in SWIR region

    Indian Journal of Physics · 2022-02-21

    A. M. Nikoo, Ali Arab, H. Sadeghi

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  15. Theoretical studies on nonlinear optical properties of BaGa4Q7 (Q = S, Se) crystals

    Optics Letters · 2022-03-22

    Rukang K. Li

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  16. First-Principles Calculations to Investigate the Effect of Van der Waals Interactions on the Crystal and Electronic Structures of Tin-Based 0D Hybrid Perovskites

    Inorganics · 2022-09-26

    Hela Ferjani, Youssef Ben Smida, Yarub Al-Douri

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  17. Analyzing the atomic pair distribution function of BMT-based nanopowders via X-ray diffraction

    Physica Scripta · 2023-08-09

    Mahdi Ghasemifard, Misagh Ghamari, Meysam Iziy

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  18. Exploring the Optoelectronic Potential of M2SnX3F2 (M = Sr, Ba; X = S, Se) Compounds Through First-Principles Analysis of Structural, Electronic, and Optical Properties

    Chemistry Africa · 2023-08-10

    Youssef Ben Smida, Basma Marzougui, Mohamed Driss, Damian Chinedu Onwudiwe, Yarub Al-Douri

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  19. Data driven enhancement of mid-infrared non-linear optical properties of quaternary and ternary chalcogenides

    Optik · 2023-09-30

    Ali Benghia, Bouchra Kaima Mechraoui, Selmane Ferchane, Ibn Khaldoun Lefkaier, Mohamed Abdelilah Fadla, Zoulikha Hebboul, Rabie Arar, Mohammed Benali Kanoun, Souraya Goumri‐Said

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  20. The structural, stability, electronic, optical and thermodynamic properties of Ba2AsXO6（X = V, Nb, Ta）double perovskite oxides: A First-Principles study

    Inorganic Chemistry Communications · 2024-05-22

    Qi Dai, Qi-Qi Liang, Tianyu Tang, Tian-Yu Tang, Hua-Xu Gao, ShiQuan Wu, Yan-Lin Tang

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  21. Physical properties of novel double perovskite oxides Ba2XSbO6(X = P, As) by first-principle calculations

    Chemical Physics · 2024-07-17

    Qi Dai, Qi-Qi Liang, Tianyu Tang, Hua-Xu Gao, ShiQuan Wu, Yan-Lin Tang

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  22. Physical properties of novel double perovskite oxides Ba2AlXO6(X = Nb, Ta) by first-principle calculations

    Materials Science in Semiconductor Processing · 2024-09-19

    Qi Dai, Qi-Qi Liang, Tian‐Yu Tang, Tian-Yu Tang, Hua-Xu Gao, ShiQuan Wu, Zhi-Qiao Chen, Yao Wang, Yan-Lin Tang

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  23. The electronic and optical properties of group III-V semiconductors: Arsenides and Antimonides

    Computational Materials Science · 2024-10-01

    Ruixin Gong, Lianqing Zhu, Qingsong Feng, Lidan Lu, Bingfeng Liu, Bingfeng Liu, Yuhao Chen, Shiya Zhang, Shiya Zhang, Yang Chen, Zhiying Liu

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  24. First principles investigations of linear and nonlinear optical, radiation shielding and thermoelectric properties of the non-centrosymmetric Ba-based chalcogenides Ba2In2X5 (X=S, Te)

    Materials Science in Semiconductor Processing · 2024-10-12

    Muhammad Irfan, Fatma A. Ibrahim, Mohamed S. Hamdy, Shams A.M. Issa, Hesham M.H. Zakaly

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  25. Exploration of A2BH6(A = K, Rb; B = Ge, Sn) hydrides for hydrogen storage applications: A first principles study

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  26. A density functional theory study of two-dimensional bismuth selenite: layer-dependent electronic, transport and optical properties with spin–orbit coupling

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  27. A DFT study to investigate of K2LiXH6 (X = Al, Ga, In) perovskite hydrides for hydrogen storage application

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  28. First-Principles Study on the Physical Properties of Hydrogen Storage Materials X2MgH 6 (X =Ca, Sr, Ba)

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  29. Leveraging LLMs to identify patent-free glass materials

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  30. Study of the structural and elastic properties of nonlinear optical material BaGa4S7

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  31. Ba-based IR nonlinear optical materials: synthesis, growth, structures, and properties

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  32. Exploring the structural stability, hydrogen storage capacity, electronic and optical properties of K2LiXH6 (X = Si, Ge, Sn) hydrides: A first-principles study

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  33. First-principles exploration of X2NiH6 (X = Li, Na, K) perovskite hydride as high-capacity hydrogen storage and wide-bandgap optoelectronic materials

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  34. First-principles calculations to investigate structural, elastic, phonon, electronic, and optical properties of perovskite hydrides Cs2XH6 (X = Si, Ge, Sn) for hydrogen storage and optoelectronic applications

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  35. DFT-based insights into the stability and multifunctional properties of X2LiMgH6(X = Cs, K) hydride perovskites for hydrogen storage applications

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  36. Hydrogen Storage Properties of XFe 3 H 8 Hydrides: A First‐Principles Study

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  37. First-principles study of Be-based double perovskite hydrides Li2BeMgH6, Li2BeCaH6, and Na2BeMgH6: Hydrogen storage and optoelectronic properties

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