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RESEARCH PAPER · Journal of Physics and Chemistry of Solids · 2017

Density functional theory-based study of the magnetic and optical properties of PbMO3 (M = Cr, Fe) using the modified BeckeJohnson mBJ functional

Qasim Mahmood, M. Hassan, Kailash Chandra Bhamu, Muhammad Shahzad Yaseen, Shahid Mahmood Ramay, A. Mahmood

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42 direct citing works

Density functional theory-based study of the magnetic and optical properties of PbMO3 (M = Cr, Fe) using the modified BeckeJohnson mBJ functionalOriginalStudy of mechanical, electronic and optical properties of PbZrO3 and PbHfO3; DFT approach13Study of magnetic, thermoelectric and optical behaviors of PbMO3 (M = V, Mn) perovskites using DFT approach3Experimental study and DFT calculation of the oxygen deficiency effects on structural, magnetic and optical properties of La0.8□0.2MnO3-δ (δ = 0, 0.1 and 0.2) compounds28Electronic Structure Studies of PbFeO3 Using Density Functional Theory Calculations0Study of the structural, electronic, magnetic and magnetocaloric properties of La 0.5 Ca 0.5 Mn 0.9 V 0.1 O 3 sample: first-principles calculation (DFT–MFT)17Structural, elastic, electronic, optical and thermoelectric response of lead-free double perovskite Rb2TlInX6 (X=Cl, I) for energy storage devices: DFT+SOC investigations74Impact of electrons spin on ferromagnetism and thermoelectric properties of BaFe2(S/Se/Te)4 for spintronic and green energy applications15Scrutinizing the structural, opto-electronic, mechanical, and thermoelectric properties of semiconductor lead-free double perovskites A2AgMoBr6 (A = K, Rb, Cs)36Optical and Transport Properties of Novel X2bagcl6 (Where K, Rb, Cs, and B = Sc, Y) Double Pervoskites5Study of the spin-polarized electronic, exchange constant, and thermoelectric characteristics of spinels LiFe2(O/S)4 for spintronic and energy-harvesting applications5Evaluation of Physical Properties of A2ScCuCl6 (A = K, Rb, and Cs) Double Perovskites via DFT Framework59Optical and transport properties of novel X2BAgCl6 (where X = K, Rb, Cs, and B = Sc, Y) double perovskites30Study of Curie Temperature, Ferromagnetism, and thermoelectric properties BaCo2Z4 (Z = S, Se, Te) for spintronic and energy applications7A Comprehensive DFT Exploration of Physical Characteristics of Halide Double Perovskites Na2AgGa(Cl/Br)6: Environment-Friendly Alternatives for Renewable Energy Technologies9Computational Study of Mechanical, Thermodynamic and Optoelectronic Properties of Cs3sbz6 (Z=Br, I) Perovskites1Determination of the light matter interaction and thermal heat conversion efficiency of K 2 TlAsZ 6 (Z = F, Cl, Br, and I) using a DFT approach2Electronic, optical, magnetocaloric, and thermoelectric properties of La 0.5 Sm 0.2 Sr 0.3 MnO 3 : a first-principles DFT-MFT investigation1First-principles investigation of lead-free Rb 3 SbX 6 (X = F, Cl, Br, I) mixed-halide double perovskites promising for photovoltaics and scintillation33First-principles study of Cs3SbX6 (X = F, Cl) for scintillation and optoelectronic applications33Structural, optoelectronic, photocatalytic and thermoelectric properties of M 2 ZAuBr 6 double perovskites: Insights for energy conversion applications1Alkali metal substitutional effect on the structural, mechanical, optoelectronic and transport properties of X2LaCuCl6 double perovskites7Computational explorations of Lead-free double perovskite Na2ScCuX6 (X = F, I) compounds for optoelectronics applications4Theoretical exploration of As-based mixed halide double perovskites A 3 AsI 6 (A = K, Rb, and Cs) for photovoltaics applications using a DFT approach1CsFeX 3 (X = F, Cl, Br, I) for Spintronic and IR‐Region Optoelectronic Applications: First‐Principles Investigations0Unveiling X 2 LaAuI 6 Through First Principles Study: Photocatalytic, Optoelectronic, and Thermoelectric Properties0DFT insights on physical characteristics of halide double perovskites Rb 2 AuXZ 6 (X = Al, Ga; Z = Cl, Br) for energy harvesting technologies0

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  1. Study of mechanical, electronic and optical properties of PbZrO3 and PbHfO3; DFT approach

    Materials Research Express · 2019-03-12

    Muhammad Rashid, Qasim Mahmood, Faizan Babar, Shahid Mahmood Ramay, Asif Mahmood

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  2. Study of magnetic, thermoelectric and optical behaviors of PbMO3 (M = V, Mn) perovskites using DFT approach

    Materials Research Express · 2019-11-25

    M. Hassan, Qasim Mahmood, Shahid Mahmood Ramay

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  3. Experimental study and DFT calculation of the oxygen deficiency effects on structural, magnetic and optical properties of La0.8□0.2MnO3-δ (δ = 0, 0.1 and 0.2) compounds

    Journal of Alloys and Compounds · 2020-11-19

    Ala Eddin Mabrouki, Taoufik Mnasri, Amira Bougoffa, Adel Benali, Essebti Dhahri, Manuel Almeida Valente

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  4. Electronic Structure Studies of PbFeO3 Using Density Functional Theory Calculations

    Lecture notes in mechanical engineering · 2021-01-01

    Sathya Sheela Subramanian, S. Aparna, A. Supriya

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  5. Study of the structural, electronic, magnetic and magnetocaloric properties of La 0.5 Ca 0.5 Mn 0.9 V 0.1 O 3 sample: first-principles calculation (DFT–MFT)

    RSC Advances · 2021-01-01

    Ala Eddin Mabrouki, Olfa Messaoudi, Moufida Mansouri, Sarra Elgharbi, Afrah Bardaoui

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  6. Structural, elastic, electronic, optical and thermoelectric response of lead-free double perovskite Rb2TlInX6 (X=Cl, I) for energy storage devices: DFT+SOC investigations

    Materials Science in Semiconductor Processing · 2022-09-12

    Moeen Ud Din, Quratul Ain, Masood Yousaf, Junaid Munir

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  7. Impact of electrons spin on ferromagnetism and thermoelectric properties of BaFe2(S/Se/Te)4 for spintronic and green energy applications

    Journal of Alloys and Compounds · 2023-05-01

    Qasim Mahmood

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  8. Scrutinizing the structural, opto-electronic, mechanical, and thermoelectric properties of semiconductor lead-free double perovskites A2AgMoBr6 (A = K, Rb, Cs)

    Optical and Quantum Electronics · 2023-11-10

    Danish Abdullah, Dinesh C. Gupta

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  9. Optical and Transport Properties of Novel X2bagcl6 (Where K, Rb, Cs, and B = Sc, Y) Double Pervoskites

    SSRN Electronic Journal · 2024-01-01

    Muhammad Awais Jehangir, G Murtaza, Aijaz Rasool Chaudhry, Khalid Ali Khan, Munirah D. Albaqami, Nabeel Israr, Syed Hatim Shah, Muhammad Ibrar

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  10. Study of the spin-polarized electronic, exchange constant, and thermoelectric characteristics of spinels LiFe2(O/S)4 for spintronic and energy-harvesting applications

    Journal of Physics and Chemistry of Solids · 2024-02-27

    Sadia Nazir, Naveed Ahmad Noor, Ramesh Sharma, M. Imran Rasheed, M. Ammar Yasir, Muhammad Aslam, Yousef Mohammed Alanazi

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  11. Evaluation of Physical Properties of A2ScCuCl6 (A = K, Rb, and Cs) Double Perovskites via DFT Framework

    Journal of Inorganic and Organometallic Polymers and Materials · 2024-03-12

    Ahmad Ayyaz, G. Murtaza, Ahmad Usman, Noureddine Sfina, Ali S. Alshomrany, Sidra Younus, Saba Saleem, Urwa Tul Aysha

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  12. Optical and transport properties of novel X2BAgCl6 (where X = K, Rb, Cs, and B = Sc, Y) double perovskites

    Materials Science and Engineering B · 2024-07-18

    Muhammad Saeed, Muhammad Awais Jehangir, Ghulam Murtaza, Aijaz Rasool Chaudhry, Khalid Ali Khan, Munirah D. Albaqami, Nabeel Israr, Syed Hatim Shah, Muhammad Ibrar

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  13. Study of Curie Temperature, Ferromagnetism, and thermoelectric properties BaCo2Z4 (Z = S, Se, Te) for spintronic and energy applications

    Materials Science and Engineering B · 2024-09-27

    Ghazanfar Nazir, Noura Dawas Alkhaldi, Ali Akremi, Jabir Wali Hakami, Ahmad Ayyaz, Adeela Rehman, Abdulaziz I. Aljameel, Mouna Jeridi, Imed Bukhris, Qasim Mahmood

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  14. A Comprehensive DFT Exploration of Physical Characteristics of Halide Double Perovskites Na2AgGa(Cl/Br)6: Environment-Friendly Alternatives for Renewable Energy Technologies

    Inorganic Chemistry Communications · 2024-10-06

    Ahmad Ayyaz, Ahmad Usman, Muhammad Jamil, Saud Alotaibi, Majed Y. A. Almashnowi, Norah Algethami, Hala A. Ibrahium, Qasim Mahmood

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  15. Computational Study of Mechanical, Thermodynamic and Optoelectronic Properties of Cs3sbz6 (Z=Br, I) Perovskites

    SSRN Electronic Journal · 2025-01-01

    Muhammad Noman, Muhammad Awais Jehangir, Saad Alshammari, Arafa A. Yagob, G Murtaza

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  16. Determination of the light matter interaction and thermal heat conversion efficiency of K 2 TlAsZ 6 (Z = F, Cl, Br, and I) using a DFT approach

    RSC Advances · 2025-01-01

    Murtaza Shahab, Muhammad Awais Jehangir, Muhammad Noman, Saad Alshammari, Arafa A. Yagob, Ghulam Murtaza

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  17. Electronic, optical, magnetocaloric, and thermoelectric properties of La 0.5 Sm 0.2 Sr 0.3 MnO 3 : a first-principles DFT-MFT investigation

    RSC Advances · 2025-01-01

    Ala Eddin Mabrouki, Khouloud Abdouli, Afrah Bardaoui, Olfa Messaoudi, Latifah Hamad Khalid Alfhaid, Amjad Salamah Aljaloud

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  18. First-principles investigation of lead-free Rb 3 SbX 6 (X = F, Cl, Br, I) mixed-halide double perovskites promising for photovoltaics and scintillation

    RSC Advances · 2025-01-01

    Muhammad Awais Jehangir, Muhammad Yar Khan, Muhammad Noman, It Ee Lee, Qamar Wali, Tariq Usman, Mu Rong Yang, Abdullah M. Al Souwaileh

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  19. First-principles study of Cs3SbX6 (X = F, Cl) for scintillation and optoelectronic applications

    Physica B Condensed Matter · 2025-03-21

    Muhammad Yar Khan, Muhammad Awais Jehangir, Nabeel Israr, Arzoo Hassan, Umer Younis, Junaid Khan, Matiullah Khan, Azim Khan, Abdullah M. Al Souwaileh

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  20. Structural, optoelectronic, photocatalytic and thermoelectric properties of M 2 ZAuBr 6 double perovskites: Insights for energy conversion applications

    International Journal of Modern Physics C · 2025-09-26

    Aliya Sher, Muhammad Awais Jehangir, Naglaa AbdelAll, Arafa A. Yagob, Abid Iqbal, G. Murtaza

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  21. Alkali metal substitutional effect on the structural, mechanical, optoelectronic and transport properties of X2LaCuCl6 double perovskites

    Scientific Reports · 2025-10-22

    Muhammad Awais Jehangir, Rajwali Khan, Nabeel Israr, Atif Mossad Ali, A. Choudhary, Ghulam Murtaza

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  22. Computational explorations of Lead-free double perovskite Na2ScCuX6 (X = F, I) compounds for optoelectronics applications

    Chemical Physics · 2025-12-20

    Asghar Hussain, Muhammad Khuram Shahzad, Muhammad Sagir, Adnan Khalil, Muhammad Bilal Tahir

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  23. Theoretical exploration of As-based mixed halide double perovskites A 3 AsI 6 (A = K, Rb, and Cs) for photovoltaics applications using a DFT approach

    RSC Advances · 2026-01-01

    Muhammad Yar Khan, S. S. A. Shah, It Ee Lee, Qamar Wali, Tariq Usman, Yang Mu, Azim Khan, Abdullah M. Al Souwaileh

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  24. CsFeX 3 (X = F, Cl, Br, I) for Spintronic and IR‐Region Optoelectronic Applications: First‐Principles Investigations

    physica status solidi (RRL) - Rapid Research Letters · 2026-07-01

    Bhakti Kshirsagar, Vaishali Shah

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  25. Unveiling X 2 LaAuI 6 Through First Principles Study: Photocatalytic, Optoelectronic, and Thermoelectric Properties

    Advanced Theory and Simulations · 2026-08-01

    Muhammad Awais Jehangir, Yang Gao, Abid Iqbal, Siddig M. Elkhider, Syed Hashim Raza Bukhari, Ali Alzahrani, Ghulam Murtaza, Shamim Khan

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  26. DFT insights on physical characteristics of halide double perovskites Rb 2 AuXZ 6 (X = Al, Ga; Z = Cl, Br) for energy harvesting technologies

    Modern Physics Letters B · 2026-08-23

    Saba Ashraf, Ahmad Ayyaz, Qasim Mahmood, Murefah mana Al‐Anazy, Omar Zayed, Tariq M. Al-Daraghmeh, Imed Boukhris, Mohammed Sultan Al-Buriahi, Amna Parveen, Mohd Taukeer Khan

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