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RESEARCH PAPER · Journal of Superconductivity and Novel Magnetism · 2021

A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals

E. Maskar, Abdelmajid Fakhim Lamrani, Mohammed Belaiche, Hafida Essaqote, Adil Es‐Smairi, Tuan V. Vu, P. Raics

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A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj FunctionalsOriginalAb initio calculations of Electronic, Magneto-Optical, and Transport Properties of the Ga1-2xSmxEuxN alloy (x = 0.0625) by GGA, GGA + U, and TB-mBj approximations5Prospective on the Doping Engineering of Vacancy-Ordered Halide Double Perovskites for Enhanced Optoelectronic Properties11Structural, mechanical, electronic, optical, and thermoelectric analysis of cubic-tetragonal halide perovskites CsGeX3 (X = Cl, Br, I)10A first-principles study of mechanical, thermodynamics, optical, and thermoelectric characteristics of hexagonal CsGeX3 (X=Cl, Br, I) Perovskites8Electronic, magnetic, and thermodynamic properties of orthorhombic C e S c O 3 , C e T i O 3 , and C e V O 3 using GGA and GGA+U8Ab initio analysis of structural, optoelectronic, thermoelectric, and elastic characteristics of K2MBiBr6 (M = Na, Ag, and Cu) for green energy44Optoelectronic properties of mechanically stable cubic Niobate compounds under hydrostatic pressure: A systematic DFT investigation14Investigating the impact of band gap engineering on optoelectronic properties of tetragonal MgZrN 2 compound: A first principles study8Probing structural, mechanical, electronic, optical, and transport properties of K2InSbX6 (X = Cl, Br) for optoelectronic and thermoelectric applications: DFT investigation17Spin-polarized analysis of the magneto-electronic, mechanical and optical response of double perovskites Cs2XCeI6 (X=Li, Na): A DFT study32Exploring the dopant effects on the structural, magnetic, optoelectronic, and thermoelectric properties of Ba2CaMoO6: A detailed Ab-initio investigation17Probing the Structural, Electronic, Thermodynamic, Optical, and thermoelectric features of Lead-Free double perovskites Na2ScAgZ6 (Z=Br, I) for green energy harvesting29Structural, magnetic, elastic, and thermoelectric properties of Ba2InOsO6 double perovskite in the cubic phase: A DFT + U study with spin-orbit-coupling27Predictive analysis of the physical characteristics of mechanically stable Cs2Rb B′ I6 (B′ = Al, Ge, Tl) for photovoltaics and optoelectronic applications: a DFT study20Computational Prediction on the Stability, Opto-electronic and Thermoelectric Properties of Double Perovskite Compound Sr2CrBiO6: a First Principles Investigation15Exploring mechanically stable Ba-based double Perovskite oxides for renewable energy: Optoelectronic and thermoelectric properties investigation13A Comprehensive DFT Insight on Thermoelectric Response of Halide Perovskites TlGeZ3 (Z = Cl, Br and I) for Renewable Energy Devices6First-principles investigation of physical, mechanical, thermodynamics and transport properties of tetragonal double perovskite Sr2MnSbO6: A DFT+U+SOC study17DFT-based study of Na 2 AgAlX 6 (X = Cl, Br) halide double perovskites: insights from PBEsol, TB-mBJ, and HSE06 calculations for photovoltaic and photocatalytic applications15Structural, opto-electronic, and elastic responses of double perovskite K2NaTiA6 (A=Cl and Br) for photovoltaic application: A DFT study7Probing the Physical Attributes of Double Perovskites X2MoSeO6 (X = Na, Li) Through Advanced Computational Methods5Comprehensive stability assessment and solar cell applications of double oxide perovskites Rb2MoXO6 (X= Si, Ge, and Sn): a first-principles study7Half‐Heuslers SrZnSi and SrZnGe Materials for New Optoelectronic Applications: Elastic Properties, Electronic Structures, and Optical Performance From First‐Principles Calculations0Study of optoelectronic, thermoelectric and induced half-metallicity in Wurtzite ZnS via codoped (Eu, Cr): A DFT method1Exploring spin-polarized structural, ferromagnetic, optoelectronic, thermodynamic, and mechanical attributes of lead-free Cs 2 GdAuX 6 (X = Br/I) double perovskites for spintronics and green energy applications3Computational study of new (K,Rb)2NaErCl6 scintillating materials: Estimation of upper light yield1A comprehensive computational scrutiny of the optoelectronic, thermodynamic, mechanical and structural attributes of Potassium-based K 3 XI 6 (X = In, Ga) double perovskites for optoelectronic applications1Ab Initio Study of the Structural, Electronic, Optical, Transport, and Elastic Properties of Lithium-based Double Perovskites Li2InSbX6 (X = Cl, Br) for Green Energy Harvesting6First-principle study of electronic, optical and transport properties for A₂CdB₄ (A = Sc, Y; B = S, Se) spinel chalcogenides under strain condition1Niobate based perovskite oxides for efficient photovoltaic device applications: Impact of bandgap engineering0Halogen-engineered bandgap modulation in lead-free Li2TlGaZ6 (Z = Cl, I) double perovskites for advanced optoelectronics: A first-principles study0Integration of hydrogen production, storage, and optical properties of X2CaZnH6 (X = Li, Na, K): A DFT study0

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  1. Ab initio calculations of Electronic, Magneto-Optical, and Transport Properties of the Ga1-2xSmxEuxN alloy (x = 0.0625) by GGA, GGA + U, and TB-mBj approximations

    Indian Journal of Physics · 2021-11-12

    E. Maskar, Abdelmajid Fakhim Lamrani, Mohammed Belaiche, Adil Es‐Smairi, Tuan V. Vu, P. Raics

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  2. Prospective on the Doping Engineering of Vacancy-Ordered Halide Double Perovskites for Enhanced Optoelectronic Properties

    The Journal of Physical Chemistry C · 2022-09-06

    Miaoying Li, Xiaoyan Ren, Lingrui Wang, Sanjun Wang, Liang Yang, Youlin Song, Fei Wang

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  3. Structural, mechanical, electronic, optical, and thermoelectric analysis of cubic-tetragonal halide perovskites CsGeX3 (X = Cl, Br, I)

    Indian Journal of Physics · 2023-10-09

    E. Maskar, Abdelmajid Fakhim Lamrani, Mohammed Belaiche, Adil Es‐Smairi, A. Laref, Mattipally Prasad, J. Sivakumar, P. Raics

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  4. A first-principles study of mechanical, thermodynamics, optical, and thermoelectric characteristics of hexagonal CsGeX3 (X=Cl, Br, I) Perovskites

    International Journal of Modern Physics B · 2023-10-14

    E. Maskar, Abdelmajid Fakhim Lamrani, Mohammed Belaiche, M Es-Semyhy, Mohamed Khuili, Mattipally Prasad, J. Sivakumar, A. Laref, P. Raics

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  5. Electronic, magnetic, and thermodynamic properties of orthorhombic C e S c O 3 , C e T i O 3 , and C e V O 3 using GGA and GGA+U

    Computational Condensed Matter · 2023-12-20

    E. Maskar, Abdelmajid Fakhim Lamrani, Adil Es‐Smairi, Ahmed Louardi, Andre Yvaz, P. Raics

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  6. Ab initio analysis of structural, optoelectronic, thermoelectric, and elastic characteristics of K2MBiBr6 (M = Na, Ag, and Cu) for green energy

    Optical and Quantum Electronics · 2024-04-06

    M. Basit Shakir, G. Murtaza, Ahmad Ayyaz, Hummaira Khan, Hafiz Irfan Ali, Maryam Touqir

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  7. Optoelectronic properties of mechanically stable cubic Niobate compounds under hydrostatic pressure: A systematic DFT investigation

    Physica B Condensed Matter · 2024-05-22

    Arslan Zulfiqar, Bandar Ali Al‐Asbahi, Muhammad Saqib Arslan, Gideon F. B. Solre, Muhammad Waseem Zulfiqar

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  8. Investigating the impact of band gap engineering on optoelectronic properties of tetragonal MgZrN 2 compound: A first principles study

    Journal of Solid State Chemistry · 2024-06-06

    Muhammad Saqib Arslan, Aminah Alqahtani, Arslan Zulfiqar, Muhammad Waseem Zulfiqar

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  9. Probing structural, mechanical, electronic, optical, and transport properties of K2InSbX6 (X = Cl, Br) for optoelectronic and thermoelectric applications: DFT investigation

    Optical and Quantum Electronics · 2024-06-18

    Ahmad Ayyaz, Ghulam Murtaza, Amel Azazi, Ahmad Usman, A. A. Abd El-Moula, Afaf Khadr Alqorashi, Faiz Ur Rasool Ahmad, Maryam Touqir

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  10. Spin-polarized analysis of the magneto-electronic, mechanical and optical response of double perovskites Cs2XCeI6 (X=Li, Na): A DFT study

    Materials Science in Semiconductor Processing · 2024-06-27

    Hudabia Murtaza, Quratul Ain, Junaid Munir, Abdullah Saleh Aldwayyan, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed, Saif M. H. Qaid

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  11. Exploring the dopant effects on the structural, magnetic, optoelectronic, and thermoelectric properties of Ba2CaMoO6: A detailed Ab-initio investigation

    Materials Science in Semiconductor Processing · 2024-07-18

    Muhammad Faizan, Nargis Bano, Muhammad Waseem Zulfiqar, Imtiaz Hussain, Shafaat Hussain Mirza, Jun Ni

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  12. Probing the Structural, Electronic, Thermodynamic, Optical, and thermoelectric features of Lead-Free double perovskites Na2ScAgZ6 (Z=Br, I) for green energy harvesting

    Inorganic Chemistry Communications · 2024-07-29

    M. Basit Shakir, Ghulam Murtaza, Ahmad Ayyaz, Hummaira Khan, Maryam Touqir, Maha Naeem, Rachid Karmouch, Hafiz Irfan Ali, Awad A. Ibraheem

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  13. Structural, magnetic, elastic, and thermoelectric properties of Ba2InOsO6 double perovskite in the cubic phase: A DFT + U study with spin-orbit-coupling

    Journal of Magnetism and Magnetic Materials · 2024-10-30

    Lakhdar Benahmedi, Besbes Anissa, Radouan Djelti

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  14. Predictive analysis of the physical characteristics of mechanically stable Cs2Rb B′ I6 (B′ = Al, Ge, Tl) for photovoltaics and optoelectronic applications: a DFT study

    Journal of materials research/Pratt's guide to venture capital sources · 2024-11-06

    Saif M. H. Qaid, Inamul Mursaleen, Quratul Ain, Hudabia Murtaza, Abdullah Saleh Aldwayyan, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed, Junaid Munir

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  15. Computational Prediction on the Stability, Opto-electronic and Thermoelectric Properties of Double Perovskite Compound Sr2CrBiO6: a First Principles Investigation

    Journal of Inorganic and Organometallic Polymers and Materials · 2024-11-25

    Jisha Annie Abraham, Mumtaz Manzoor, Ramesh Sharma, Vipul Srivastava, Abhinav Kumar, Mohammed Sultan Al-Buriahi, H. Elhosiny Ali

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  16. Exploring mechanically stable Ba-based double Perovskite oxides for renewable energy: Optoelectronic and thermoelectric properties investigation

    Materials Science in Semiconductor Processing · 2024-12-27

    Muhammad Fiaz, Fahim U. Ahmed, Hussein Alrobei, Muhammad Faizan, Shafaat Hussain Mirza, Muhammad Waseem Zulfiqar

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  17. A Comprehensive DFT Insight on Thermoelectric Response of Halide Perovskites TlGeZ3 (Z = Cl, Br and I) for Renewable Energy Devices

    Journal of Inorganic and Organometallic Polymers and Materials · 2025-01-22

    Mumtaz Manzoor, Ramesh Sharma, Preeti Kumari, Bandar Ali Al‐Asbahi, Yedluri Anil Kumar, Hamid Ullah

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  18. First-principles investigation of physical, mechanical, thermodynamics and transport properties of tetragonal double perovskite Sr2MnSbO6: A DFT+U+SOC study

    Materials Chemistry and Physics · 2025-02-10

    Lakhdar Benahmedi, Besbes Anissa, Radouan Djelti

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  19. DFT-based study of Na 2 AgAlX 6 (X = Cl, Br) halide double perovskites: insights from PBEsol, TB-mBJ, and HSE06 calculations for photovoltaic and photocatalytic applications

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    Arshad Khan, Naimat Ullah Khan, Khadim Ullah, Javed Iqbal, Hamid Ullah, Ali Rehman

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  20. Structural, opto-electronic, and elastic responses of double perovskite K2NaTiA6 (A=Cl and Br) for photovoltaic application: A DFT study

    International Journal of Modern Physics B · 2025-04-17

    Junaid Khan, Tanvi Sharma, Norah Algethami, Mohammed Sultan Al-Buriahi

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  21. Probing the Physical Attributes of Double Perovskites X2MoSeO6 (X = Na, Li) Through Advanced Computational Methods

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  22. Comprehensive stability assessment and solar cell applications of double oxide perovskites Rb2MoXO6 (X= Si, Ge, and Sn): a first-principles study

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  23. Half‐Heuslers SrZnSi and SrZnGe Materials for New Optoelectronic Applications: Elastic Properties, Electronic Structures, and Optical Performance From First‐Principles Calculations

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  25. Exploring spin-polarized structural, ferromagnetic, optoelectronic, thermodynamic, and mechanical attributes of lead-free Cs 2 GdAuX 6 (X = Br/I) double perovskites for spintronics and green energy applications

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  26. Computational study of new (K,Rb)2NaErCl6 scintillating materials: Estimation of upper light yield

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  27. A comprehensive computational scrutiny of the optoelectronic, thermodynamic, mechanical and structural attributes of Potassium-based K 3 XI 6 (X = In, Ga) double perovskites for optoelectronic applications

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  28. Ab Initio Study of the Structural, Electronic, Optical, Transport, and Elastic Properties of Lithium-based Double Perovskites Li2InSbX6 (X = Cl, Br) for Green Energy Harvesting

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  31. Halogen-engineered bandgap modulation in lead-free Li2TlGaZ6 (Z = Cl, I) double perovskites for advanced optoelectronics: A first-principles study

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  32. Integration of hydrogen production, storage, and optical properties of X2CaZnH6 (X = Li, Na, K): A DFT study

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