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RESEARCH PAPER · Materials Chemistry and Physics · 2020

Ab initio studies of the structural, elastic, electronic and optical properties of the Ni3In intermetallic compound

Ahmad A. Mousa, Samah Al‐Qaisi, Mohammed S. Abu-Jafar, Said M. Al Azar, Raed T. Jaradat, J. M. Khalifeh, Tarik Ouahrani, R. Khenata

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Ab initio studies of the structural, elastic, electronic and optical properties of the Ni3In intermetallic compoundOriginalTheoretical investigation of the structural, electronic, and elastic properties of TM3In(TM = Pd and Pt) intermetallic compounds9First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)121Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations80First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies106Structural, Electronic, Optical, and Mechanical Properties of the All-Inorganic Lead-Free Metal Halides Double Perovskites Cs2rbinx6 (X = Cl, Br, I): A First-Principles Based Study30Probing direct bandgap of double perovskites Rb2LiTlX6 (X = Cl, Br) and optoelectronic characteristics for Solar cell applications: DFT calculations90Investigation of electronic, optical and thermoelectric features of X2ScAgCl6 (X=K, Na) double perovskites for renewable energy applications74Investigation of electronic, optical, and thermoelectric properties of half-metallic spinel X2NO4 (X=B, Al): First-principles calculations24First principles insights on the structural, mechanical, dynamical, thermoelectric and thermodynamics properties of novel topological (ScSb) semi-metal34Insight into the structural, electronic, optical, and elastic properties of niobium carbide1Synergistic effects of alloy elements on the structural stability, mechanical properties and electronic structure of Ni3Sn4: Using first principles18A first principle investigations for electronic, optical and mechanical response of novel Ba2AgIO6 perovskite18Structural, electronic, and elastic properties of RbI using the FP-LAPW method1Investigation of structural, electronic, magnetic, elastic and thermodynamic properties of Mn2Cr1−xVxSi (x = 0, 0.25, 0.5, 0.75 and 1) alloys2Exploring the physical properties of quaternary fluoro-elpasolites A2 NaInF6 (A = Cs,Rb)compounds for prospective technological applications6Scrutinizing the structural, opto-electronic, mechanical, and thermoelectric properties of semiconductor lead-free double perovskites A2AgMoBr6 (A = K, Rb, Cs)36First-principles investigations on the structural, optoelectronic, mechanical and transport properties of new stable lead-free double perovskites Cs2BB′I6 (B = Ag/Rb, B′ = Bi/Ga) halides66An ab-initio study on the physical properties of double perovskite Cs2AgXBr6 (X=S, Te, Se)17Ab Initio Investigation of the Structural, Elastic, Dynamic, Electronic, and Magnetic Properties of Cubic Perovskite CeCrO321Mechanical and thermodynamic properties of rare-earth-based Ni intermetallic compounds crystallized in the C15b structure: an Ab-initio study2First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX324Biaxial strain enhanced electronic and photocatalytic properties of Y 2 CBr 2 MXene3Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of Y 2 NS 2 MXene in acidic media13Thermoelectric properties of asymmetric low-dimensional Pt 2 ClF from ab initio calculation3First-principles investigation of structural, electronic, optical, and thermoelectric properties of Mn2+-Substituted NaAl11O17 phosphor compounds for advanced optoelectronic applications6First-principles calculations to investigate Structural, electronic, elastic, optical and thermoelectric properties of BGaN2 bilayer systems0Investigation of optoelectronic and thermoelectric properties of Gd-doped Sr2MgGe2O7: A DFT+U+SOC study for exploring high-performance LED phosphors3Ab initio calculation of the effect of phosphorus substitution on MgAl 2 S 4 monolayer for electrocatalytic and water-splitting applications5Computational investigation of novel Cs2BSbF6 (B = Ti, In): A promising material for optoelectronic and thermoelectric applications4Multidimensional analysis of K2NaBiF6: A lead-free halide for green optoelectronic technologies3Stability and Excitonic Properties of Ag 2 S Single Layer from First-Principles Calculations0Exploring the multifaceted properties of Cs2LiBiX6 (X = F, Br) perovskites for next generation optoelectronic devices1Halide-dependent modulation of electronic and optical properties in K 2 SbAuX 6 (X=F, Cl) lead-free perovskites2Unveiling the potential of fluorine-based double perovskites A 2 InGaF 6 (A=Cs, Na) for UV–visible optoelectronics via first-principles analysis for optoelectronic applications2

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  1. Theoretical investigation of the structural, electronic, and elastic properties of TM3In(TM = Pd and Pt) intermetallic compounds

    AIP Advances · 2020-06-01

    Ahmad A. Mousa, Raed T. Jaradat, Mohammed S. Abu-Jafar, Nada Talal Mahmoud, Samah Al‐Qaisi, J. M. Khalifeh, Hesham Abusaimeh

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  2. First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

    Materials Chemistry and Physics · 2020-10-22

    Samah Al‐Qaisi, P. Raics, Bakhtiar Ul Haq, R. Ahmed, Tuan V. Vu, Mohamed Khuili, Sohail Afzal Tahir, Hala H. Alhashim

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  3. Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations

    Materials Science in Semiconductor Processing · 2021-02-24

    Samah Al‐Qaisi, P. Raics, Thamraa M. Alshahrani, R. Ahmed, Bakhtiar Ul Haq, Sohail Afzal Tahir, Mohamed Khuili, Qasim Mahmood

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  4. First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies

    Materials Chemistry and Physics · 2021-09-21

    Samah Al‐Qaisi, Malak Azmat Ali, Tahani A. Alrebdi, Tuan V. Vu, Manal Morsi, Bakhtiar Ul Haq, R. Ahmed, Qasim Mahmood, Sohail Afzal Tahir

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  5. Structural, Electronic, Optical, and Mechanical Properties of the All-Inorganic Lead-Free Metal Halides Double Perovskites Cs2rbinx6 (X = Cl, Br, I): A First-Principles Based Study

    Materials Science and Engineering B · 2022-01-01

    Muxuan Luo, Jiaolian Luo, Jialiang Dong, Anqi Yang, Zhenyu Xie

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  6. Probing direct bandgap of double perovskites Rb2LiTlX6 (X = Cl, Br) and optoelectronic characteristics for Solar cell applications: DFT calculations

    Journal of Materials Research and Technology · 2022-04-27

    Mumtaz Manzoor, Muhammad Waqas Iqbal, Muhammad Imran, Naveed Ahmad Noor, Asif Mahmood, Yousaf Mohammed Alanazi, Sikandar Aftab

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  7. Investigation of electronic, optical and thermoelectric features of X2ScAgCl6 (X=K, Na) double perovskites for renewable energy applications

    Journal of Solid State Chemistry · 2022-05-02

    Shatha A. Aldaghfag, Asima Aziz, Aasma Younas, Muhammad Shahzad Yaseen, Adil Murtaza, Hosameldin Helmy Hegazy

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  8. Investigation of electronic, optical, and thermoelectric properties of half-metallic spinel X2NO4 (X=B, Al): First-principles calculations

    Computational Condensed Matter · 2023-01-11

    Anas Y. Al‐Reyahi, Said M. Al Azar, Ahmad A. Mousa, Saber Sâad Essaoud, Mufeed Maghrabi, Khadidja Berarma, Akram Aqili, Ahmad Mufleh, Heba I. Abu Radwan

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  9. First principles insights on the structural, mechanical, dynamical, thermoelectric and thermodynamics properties of novel topological (ScSb) semi-metal

    Materials Science and Engineering B · 2023-02-24

    Mumtaz Manzoor, Debidatta Behera, Ramesh Sharma, Muhammad Waqas Iqbal, Sanat Kumar Mukherjee

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  10. Insight into the structural, electronic, optical, and elastic properties of niobium carbide

    Phase Transitions · 2023-04-08

    Mohammed S. Abu-Jafar, Raed T. Jaradat, Mahmoud Farout, Areej Shawahneh, Ahmad A. Mousa, Khalid Ilaiwi, R. Khenata, Said M. Al Azar

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  11. Synergistic effects of alloy elements on the structural stability, mechanical properties and electronic structure of Ni3Sn4: Using first principles

    Vacuum · 2023-05-25

    Yuzhu Han, Jieshi Chen, Meng Lin, Kejin Zhang, Hao Feng Lu

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  12. A first principle investigations for electronic, optical and mechanical response of novel Ba2AgIO6 perovskite

    Physica Scripta · 2023-06-28

    Hansraj Karwasara, Karina Khan, Nirajan Pant, Rabin Acharya, Rajendra Prasad Adhikari, Shaimaa A. M. Abdelmohsen, Ashraf M. M. Abdelbacki, Amit Soni, Jagrati Sahariya

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  13. Structural, electronic, and elastic properties of RbI using the FP-LAPW method

    Modern Physics Letters B · 2023-07-06

    Zainab Mualla, Mohammed S. Abu-Jafar, Ahmed Bassalat, Hadil Abualrob, Ahmad A. Mousa, Mumtaz Manzoor, Ramesh Sharma, R. Khenata, Mahmoud Farout

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  14. Investigation of structural, electronic, magnetic, elastic and thermodynamic properties of Mn2Cr1−xVxSi (x = 0, 0.25, 0.5, 0.75 and 1) alloys

    Indian Journal of Physics · 2023-09-13

    A. İyigör, Osman Örnek, A. Saydam, Nihat Arıkan

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  15. Exploring the physical properties of quaternary fluoro-elpasolites A2 NaInF6 (A = Cs,Rb)compounds for prospective technological applications

    Physica Scripta · 2023-09-22

    Sadia Khawar, Rabia Shaukat, Mudasser Husain, M. Qadeer Afzal, Vineet Tirth, Ali Algahtani, Abdulaziz H. Alghtani, Tawfiq Al‐Mughanam, Ahmed Azzouz‐Rached, Hussein Alrobei, Nasir Rahman

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  16. 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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  17. First-principles investigations on the structural, optoelectronic, mechanical and transport properties of new stable lead-free double perovskites Cs2BB′I6 (B = Ag/Rb, B′ = Bi/Ga) halides

    Materials Science and Engineering B · 2024-01-19

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

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  18. An ab-initio study on the physical properties of double perovskite Cs2AgXBr6 (X=S, Te, Se)

    Materials Today Communications · 2024-02-02

    Nabil Al-Aqtash, Anas Y. Al‐Reyahi, Said M. Al Azar, Saber Sâad Essaoud, Mufeed Maghrabi, Ahmad Mufleh, Mohammed Elamin Ketfi, Khadidja Berarma

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  19. Ab Initio Investigation of the Structural, Elastic, Dynamic, Electronic, and Magnetic Properties of Cubic Perovskite CeCrO3

    ACS Omega · 2024-02-27

    Omer Kabi, Mohammed S. Abu-Jafar, Mahmoud Farout, Ahmad A. Mousa, Abdelmadjid Bouhemadou, Nazia Iram, Said M. Al Azar, Ahmed Bassalat, Hadil Abualrob, Ahmad Y. Thabaineh, R. Khenata

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  20. Mechanical and thermodynamic properties of rare-earth-based Ni intermetallic compounds crystallized in the C15b structure: an Ab-initio study

    The European Physical Journal B · 2024-04-01

    Amine Madouri, M.K. Benabadji, Mohammed Benaïssa, Benali Rerbal, Hayet Si Abdelkader

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  21. First-principle calculations to investigate mechanical and acoustical properties of predicted stable halide Perovskite ABX3

    Journal of Molecular Graphics and Modelling · 2024-09-10

    Muhammad Shafiq, Bin Amin, Muhammad Awais Jehangir, Aijaz Rasool Chaudhry, G Murataza

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  22. Biaxial strain enhanced electronic and photocatalytic properties of Y 2 CBr 2 MXene

    Journal of Physics and Chemistry of Solids · 2025-01-01

    Mounir Ould-Mohamed, Tarik Ouahrani, Chewki Ougherb

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  23. Untangling the role of single-atom substitution on the improvement of the hydrogen evolution reaction of Y 2 NS 2 MXene in acidic media

    Physical Chemistry Chemical Physics · 2025-01-01

    Tarik Ouahrani, Ali Esquembre-Kučukalić, Reda M. Boufatah, Ángel Morales‐García, Daniel Errandonea

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  24. Thermoelectric properties of asymmetric low-dimensional Pt 2 ClF from ab initio calculation

    Materials Science in Semiconductor Processing · 2025-04-05

    Naouel Boudghene Stambouli, Mounir Ould-Mohamed, Tarik Ouahrani

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  25. First-principles investigation of structural, electronic, optical, and thermoelectric properties of Mn2+-Substituted NaAl11O17 phosphor compounds for advanced optoelectronic applications

    Journal of Physics and Chemistry of Solids · 2025-04-16

    Mehvish Fatima, Sikander Azam, Mahpara Ghazanfar, Shagufta Rasool, Qaiser Rafiq, Abroo Aiman, Imed Boukhris, Norah Salem Alsaiari, Azhar Qayyum

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  26. First-principles calculations to investigate Structural, electronic, elastic, optical and thermoelectric properties of BGaN2 bilayer systems

    Journal of Physics and Chemistry of Solids · 2025-04-22

    Umar Ayaz Khan, Kakul Husain, Safi Ullah, Salhah Hamed Alrefaee, Mukhlisa Soliyeva, Fida Rehman, Naseem Akhter, Vineet Tirth, Ali Algahtani, Amnah Mohammed Alsuhaibani, Moamen Salah El-Deen Refat, Abid Zaman

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  27. Investigation of optoelectronic and thermoelectric properties of Gd-doped Sr2MgGe2O7: A DFT+U+SOC study for exploring high-performance LED phosphors

    Journal of Physics and Chemistry of Solids · 2025-05-29

    Salman Ahmad, Asiya Zaman Khan

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  28. Ab initio calculation of the effect of phosphorus substitution on MgAl 2 S 4 monolayer for electrocatalytic and water-splitting applications

    Journal of Physics and Chemistry of Solids · 2025-06-18

    Tarik Ouahrani, David Dell’Angelo, Ali Esquembre-Kučukalić, Reda M. Boufatah, Michaël Badawi, Alfonso Muñoz, Daniel Errandonea

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  29. Computational investigation of novel Cs2BSbF6 (B = Ti, In): A promising material for optoelectronic and thermoelectric applications

    Journal of Physics and Chemistry of Solids · 2025-07-01

    Salman Ahmed, Ali B.M. Ali, Ghalib ul Islam, Mohammad Nasir, Abdul Majid, Muhammad Farhat Ullah, Naila Maqbool, Dilsora Abduvalieva, Mumtaz Ali Khan

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  30. Multidimensional analysis of K2NaBiF6: A lead-free halide for green optoelectronic technologies

    Computational Condensed Matter · 2025-10-25

    Md. Ferdous Rahman, Md. Aktaruzzaman Pramanik, Faruk Hossain, Tanvir Al Galib, Md. Atikur Rahman, Aijaz Rasool Chaudhry, Ahmad Irfan

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  31. Stability and Excitonic Properties of Ag 2 S Single Layer from First-Principles Calculations

    The Journal of Physical Chemistry C · 2025-11-30

    Souhila Bouguima, Ali Esquembre-Kučukalić, Tarik Ouahrani

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  32. Exploring the multifaceted properties of Cs2LiBiX6 (X = F, Br) perovskites for next generation optoelectronic devices

    Chemical Physics · 2025-12-03

    Md. Minhajul Abedin Nannu, Md. Sharif Uddin, Md. Aktaruzzaman Pramanik, Abdullah Marzouq Alharbi, Nacer Badi, Aijaz Rasool Chaudhry, Ahmad Irfan, Md. Ferdous Rahman

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  33. Halide-dependent modulation of electronic and optical properties in K 2 SbAuX 6 (X=F, Cl) lead-free perovskites

    International Journal of Modern Physics B · 2025-12-08

    Md. Ferdous Rahman, Ahsan Habib, Md. Faruk Hossain, Nacer Badi, Md. Atikur Rahman, Aijaz Rasool Chaudhry, Ahmad Irfan

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  34. Unveiling the potential of fluorine-based double perovskites A 2 InGaF 6 (A=Cs, Na) for UV–visible optoelectronics via first-principles analysis for optoelectronic applications

    International Journal of Modern Physics B · 2026-02-27

    Md. Mahin Tasdid, Tanvir Al Galib, Md. Aktaruzzaman Pramanik, Abdullah Marzouq Alharbi, Aijaz Rasool Chaudhry, Ahmad Irfan, Nacer Badi, Noureddine Elboughdiri, Md. Ferdous Rahman

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