Probing the physical properties of M2LiCeF6 (M = Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework

Nasir Rahman, Abdur Rauf, Mudasser Husain, Nourreddine Sfina, Vineet Tirth, Mohammad Sohail, Rajwali Khan, Ahmed Azzouz-Rached, Ghulam Murtaza, Abid Ali Khan, Shaukat Ali Khattak and Aurangzeb Khan

RSC Adv., 2023, 13, 15457
DOI: 10.1039/D3RA01451G

A DFT investigation on structural, electronic, magnetic, optical, elastic and hydrogen storage properties of Ru-based hydride-perovskites XRuH3 (X = Cr, V, Ni)

Muhammad Mubeen Parvaiz, Adnan Khalil, Muhammad Bilal Tahir, Sania Ayub, Tarik E. Ali and Hafiz Tariq Masood

RSC Adv., 2024, 14, 8385
DOI: 10.1039/D4RA00204K

Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl3 (R = Be and Mg) halide perovskites: a DFT study

Nasir Rahman, Mudasser Husain, Vineeth Tirth, Ali Algahtani, Hassan Alqahtani, Tawfiq Al-Mughanam, Abdulaziz H. Alghtani, Rajwali Khan, Mohammad Sohail, Abid Ali Khan, Ahmed Azzouz-Rached and Aurangzeb Khan

RSC Adv., 2023, 13, 18934
DOI: 10.1039/D3RA02640J

Strong anharmonicity and high thermoelectric performance of cubic thallium-based fluoride perovskites TlXF3 (X = Hg, Sn, Pb)

Xuhao Song, Yinchang Zhao, Xichang Wang, Jun Ni, Sheng Meng and Zhenhong Dai

Phys. Chem. Chem. Phys., 2023, 25, 5776
DOI: 10.1039/D2CP05382A

A first-principles study to investigate the physical properties of Sn-based hydride perovskites XSnH3 (X = K, Li) for hydrogen storage application

Mubarra Tahir, Muhammad Usman, Jalil Ur Rehman and M. Bilal Tahir

International Journal of Hydrogen Energy, 2024, 50, 845
DOI: 10.1016/j.ijhydene.2023.08.145

Predicting structural, optoelectronic and mechanical properties of germanium based AGeF3 (A = Ga and In) halides perovskites using the DFT computational approach

Mudasser Husain, Nasir Rahman, Mongi Amami, Tahir Zaman, Mohammad Sohail, Rajwali Khan, Abid Ali Khan, Saima Ahmad Shah, Saeedullah, Aurangzeb Khan, Ali H. Reshak, Nora Hamad Al-Shaalan, Sarah Alharthi, Saif A. Alharthy, Mohammed A. Amin and Vineet Tirth

Opt Quant Electron, 2023, 55
DOI: 10.1007/s11082-023-04796-8

Unveiling the DFT perspectives on structural, elastic, optoelectronic, and thermoelectric properties of zirconate perovskites XZrO3 (X = Ca, Sr, Ba)

Syed Zuhair Abbas Shah, Dildar Hussain, Zeesham Abbas, Shanawer Niaz, Amna Parveen, James Sifuna, Shabbir Muhammad and Aijaz Rasool Chaudhry

Inorganic Chemistry Communications, 2024, 163, 112304
DOI: 10.1016/j.inoche.2024.112304

Unlocking the secrets of pressure-driven physical properties of NaNbO3 perovskite-oxide: A computational insight

Shakeel Ahmad, Jalil Ur Rehman, Muhammad Usman, Syed Mansoor Ali and Mubasher Ali

Materials Science in Semiconductor Processing, 2024, 180, 108547
DOI: 10.1016/j.mssp.2024.108547

Purification and Improved Photoelectric Properties of Lead-Free Perovskite Cs3Bi2Br9 Crystals

Weina Nan, Chao Li, Boru Zhou, Qing Fu, Dapeng Li, Hongwei Yu, Zhanggui Hu and Yicheng Wu

Crystals, 2023, 13, 871
DOI: 10.3390/cryst13060871

Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method

Hukam Khan, Mohammad Sohail, Rajwali Khan, Nasir Raman, Asad Ullah, Aurangzeb Khan, Abed Alataway, Ahmed Z. Dewidar, Hosam O. Elansary and Kowiyou Yessoufou

Materials, 2022, 15, 5942
DOI: 10.3390/ma15175942

Semiconductor-metal transition in TlPbF3 under isotropic pressure and its impact on optical, elastic and mechanical properties: a DFT computation with HSE06

Bilal Ahmad, Sofia Siddique, I Zeba, Sana Zafar, M Shakil and S S A Gillani

Phys. Scr., 2024, 99, 1059e9
DOI: 10.1088/1402-4896/ad7bfa

A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF3 (R = N, P) Fluoroperovskites Compounds

Amjad Ali Pasha, Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Asad Ullah, Abid Ali Khan, Aurangzeb Khan, Ryan Casini, Abed Alataway, Ahmed Z. Dewidar and Hosam O. Elansary

Molecules, 2023, 28, 3876
DOI: 10.3390/molecules28093876

First-principles calculations to investigate structural, elastic, electronic, and optical properties of XSrCl3 (X = Li, Na)

Aiman Jehan, Mudasser Husain, Nourreddine Sfina, Saima Naz Khan, Nasir Rahman, Vineet Tirth, Rajwali Khan, Mohammad Sohail, Ahmed Azzouz Rached and Aurangzeb Khan

Optik, 2023, 287, 171088
DOI: 10.1016/j.ijleo.2023.171088

First-principles calculations to investigate structural, dynamical, thermodynamic and thermoelectric properties of CdYF3 perovskite

Mumtaz Manzoor, Debidatta Behera, Suman Chowdhury, Ramesh Sharma, Muhammad Waqas Iqbal, S.K. Mukherjee, Saleh S Alarfaji and Huda A. Alzahrani

Computational and Theoretical Chemistry, 2022, 1217, 113928
DOI: 10.1016/j.comptc.2022.113928

Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO3: a DFT study

Md Rajib Munshi, Md Al Masud and Afroza Khatun

Phys. Scr., 2024, 99, 085904
DOI: 10.1088/1402-4896/ad5884

Revealing the remarkably improved structural, phonon, elastic, optoelectronic and thermoelectric properties of TlXF3(X = Ca, Cd) for energy applications using first-principles approach with hybrid and range-separated hybrid functionals

Abu Bakar, A. Afaq, Muhammad Ahmed, Zahoor Ahmad and Shahid M. Ramay

Solid State Communications, 2024, 394, 115699
DOI: 10.1016/j.ssc.2024.115699

A DFT study of structural and electronic properties of cubic thallium based fluoroperovskites TlBF3 (B Ge,Sn,Pb,Zn,Cd,Hg,Mg,Ca,Sr,Ba)

Redi Kristian Pingak

Computational Condensed Matter, 2022, 33, e00747
DOI: 10.1016/j.cocom.2022.e00747

Ab initio study of structural, elastic, electronic, optical and thermoelectric properties of cubic Ge-based fluoroperovskites AGeF3 (A = K, Rb and Fr)

Soukaina Bouhmaidi, Redi Kristian Pingak, Abdelouahid Azouaoui, Amine Harbi, M. Moutaabbid and Larbi Setti

Solid State Communications, 2023, 369, 115206
DOI: 10.1016/j.ssc.2023.115206

Insight into the physical properties of beryllium-based ternary centro-symmetric fluoroperovskites BeXF3 (X = Bi, Y, Al, Sc, and In) compounds using the first-principle approach

Mudasser Husain, Muhammad Sajjad, Nourreddine Sfina, Nasir Rahman, Vineet Tirth, Ahmed Azzouz Rached and Muhammad Yaqoob Khan

Opt Quant Electron, 2023, 55
DOI: 10.1007/s11082-023-05190-0

First-principles calculations to investigate structural, elastic, optical, and thermoelectric properties of narrow band gap semiconducting cubic ternary fluoroperovskites barium based BaMF3 (M = Ag and Cu) compounds

Nasir Rahman, Mudasser Husain, Rajwali Khan, Mohammad Sohail, Tahir Zaman, Abid Ali Khan, Ghulam Murtaza, Riadh Neffati and Aurangzeb Khan

Journal of Materials Research and Technology, 2022, 21, 2168
DOI: 10.1016/j.jmrt.2022.10.037

Electronic structure, mechanical, optical and thermodynamic properties of cubic perovskite InBeF3 with pressure effects: First-principles calculations

Jingyi Zhang, Yan Chen, Shanjun Chen, Jie Hou, Ruijie Song and Zai-Fa Shi

Results in Physics, 2023, 50, 106590
DOI: 10.1016/j.rinp.2023.106590

First-principles study of mechanical, electronic structure, and optical properties for cubic fluoroperovskite XMgF3 (X=Al, Ga, In, Tl) under high pressure*

Jingyi Zhang, Yan Chen, Shanjun Chen, Jie Hou, Ruijie Song and Zai-Fa Shi

Materials Science in Semiconductor Processing, 2024, 174, 108158
DOI: 10.1016/j.mssp.2024.108158

First-Principles Investigations of Mechanical, Electronic and Optical Properties of Heavy Thallium Perovskites TlSnX₃ (X = F, Cl, Br and I)

Adil Marjaoui, Mohamed Ait Tamerd, Hamza Rghioui, Mustapha Diani and Mohamed Zanouni

AMR, 2025, 1183, 3
DOI: 10.4028/p-9bzECC

Probing the physical properties of LiSbX3 (X = Cl, F) halides perovskites for optoelectronic applications

Izzat Khan, Amir Ullah, Wafa Mohammed Almalki, Nasir Rahman, Mudasser Husain, Mohamed Hussien, Vineet Tirth, Khamael M. Abualnaja and Mohammad Sohail

Sci Rep, 2025, 15
DOI: 10.1038/s41598-025-03320-0

Novel MgBH3 (B = Al, Si, P, S) perovskites Predicted via DFT for high-performance solid hydrogen systems

Sana Zafar, Rukhsar Fatima, S.S.A. Gillani, M. Zaman, Bilal Ahmad and Daud Akhtar

Materials Today Physics, 2025, 57, 101815
DOI: 10.1016/j.mtphys.2025.101815

First-principles calculations on structural, electronic, elastic, optical and thermoelectric properties of thallium based chloroperovskites TlMCl3 (M = Zn and Cd)

Soukaina Bouhmaidi, Abdelouahid Azouaoui, Najib Benzakour, Ahmed Hourmatallah and Larbi Setti

Computational Condensed Matter, 2022, 33, e00756
DOI: 10.1016/j.cocom.2022.e00756

An ab-initio insight computation of structural, electronic and optical properties of Na-doped CsSrF3 fluoro-perovskite for optoelectronic applications

Bilal Ahmed, Muhammad Bilal Tahir, Akmal Ali, Muhammad Sagir, H.I. Elsaeedy, Hussein Alrobei and Meshal Alzaid

Inorganic Chemistry Communications, 2023, 156, 111151
DOI: 10.1016/j.inoche.2023.111151

Investigation of heavy thallium perovskites TlGeX (X = Cl, Br and I) for optoelectronic and thermoelectric applications: A DFT study

Soukaina Bouhmaidi, Md Borhan Uddin, Redi Kristian Pingak, Shakeel Ahmad, Mirza Humaun Kabir Rubel, Ahmad Hakamy and Larbi Setti

Materials Today Communications, 2023, 37, 107025
DOI: 10.1016/j.mtcomm.2023.107025

First-principles Calculations of TlCdF3 Compound under Pressure

Belgin Koçak and Yasemin Çiftci

Sakarya University Journal of Science, 2024, 28, 558
DOI: 10.16984/saufenbilder.1368596

Unveiling role of exchange-correlation functions in investigating physical properties of CsMnCl3 perovskite for optoelectronic applications

Sidra Sabir, Shakeel Ahmad and Abdul Ghafar Wattoo

Materials Science in Semiconductor Processing, 2025, 187, 109138
DOI: 10.1016/j.mssp.2024.109138

Pressure-guided band gap tuning from the ultraviolet to the visible region and enhancing optoelectronic features of inorganic AMgCl3 (A = Ga, In, and Tl) perovskites

Md. Rabbi Talukder, Md. Mehedi Hasan, Md. Amran Sarker, Md. Rasidul Islam, Jehan Y. Al-Humaidi, Saeed D. Alahmari and Mohammed M. Rahman

Computational Condensed Matter, 2025, 43, e01047
DOI: 10.1016/j.cocom.2025.e01047

A DFT study to investigate BeXH3 (X = Ti, Zr) hydride perovskites for hydrogen storage application

Muhammad Usman, Nazia Bibi, Sara Rahman, M. Awais Rehman and Shakeel Ahmad

Computational and Theoretical Chemistry, 2024, 1240, 114820
DOI: 10.1016/j.comptc.2024.114820

Theoretical study of different aspects of Al-based fluoroperovskite AlMF3 (M = Cu, Mn) compounds using TB-MBJ potential approximation method for generation of energy

Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali khan, Asad ullah, Mudassir Hussain, Aurangzeb Khan and H.H. Hegazy

Results in Physics, 2022, 42, 105982
DOI: 10.1016/j.rinp.2022.105982

Scrutinize the physical attributes of thermodynamically and elastically stable double perovskite oxides Ba2CdXO6 (X = Mo, U) for optoelectronics, photocatalytic and green technology

Hudabia Murtaza, Junaid Munir, Hamid M. Ghaithan, Qurat ul Ain, Abdullah Ahmed Ali Ahmed and Saif M.H. Qaid

Computational Materials Science, 2024, 232, 112674
DOI: 10.1016/j.commatsci.2023.112674

First principles exploration of structural stability, optoelectronic and thermoelectric properties of BaXO3 (X = Hf, Ti, V) for solar cell applications

Ejaz Ahmad Khera, Abrar Nazir, Mumtaz Manzoor, Muzna Ayub, Fayyaz Hussain, Bandar Ali Al-Asbahi and Ramesh Sharma

Materials Today Communications, 2024, 39, 108629
DOI: 10.1016/j.mtcomm.2024.108629

First principles prediction of geometrical, electronic, mechanical, thermodynamic, optical and photocatalytic properties of RaZrO3 scrutinized by DFT investigation

Md. Rajib Munshi, Md. Al Masud, Mahbubur Rahman, Mst. Reba Khatun and Md. Faruk Mian

Computational Condensed Matter, 2024, 38, e00865
DOI: 10.1016/j.cocom.2023.e00865

Striking stability of a mixed-valence thallium(III)-thallium(I) complex in some solvents

Krzysztof Łyczko, Agnieszka Więckowska, Éva G. Bajnoczi, Tibor Csupász, Mihály Purgel, Kajsa G.V. Sigfridsson Clauss, Imre Tóth and Ingmar Persson

Journal of Molecular Liquids, 2023, 385, 122233
DOI: 10.1016/j.molliq.2023.122233

First principles prediction of structural, electronic, mechanical, thermodynamic, optical and photocatalytic properties of In(X)O2, where X= Cu, Ag crystal scrutinized by hybrid DFT

Md. Rajib Munshi, Md. Sarwar Zahan, Md. Zuel Rana, Md. Al Masud, Rimi Rashid and Md. Abul Kalam Azad

Computational Condensed Matter, 2024, 38, e00884
DOI: 10.1016/j.cocom.2024.e00884

Structural, electronics, magnetic, optical, mechanical and hydrogen storage properties of Ga‐based hydride‐perovskites X GaH 3 ( X = K, Li)

Muhammad Usman, Jalil ur Rehman, M. Bilal Tahir and Abid Hussain

Intl J of Energy Research, 2022, 46, 15617
DOI: 10.1002/er.8257

Exploring the physical properties of cubic CsGeBr3-nIn (n= 0, 1, 2, 3) compounds: Ab initio calculations of perovskites prospective for the application in solar cells

Anas Y. Al-Reyahi, Ahmad Mufleh, Said M. Al Azar, Mufeed Maghrabi, Nabil Al Aqtash, Saber Saad Essaoud, Khadidja Berarma, Adel Shaheen, Mohammed Elamin Ketfi and Ahmad A. Mousa

Solid State Sciences, 2024, 148, 107435
DOI: 10.1016/j.solidstatesciences.2023.107435

The use of nonlocal corrections and SCAN to compute the electronic, optical and thermoelectric properties of XCuF3(X = K, Rb)

Muhammad Ahmed, Abu Bakar, Muhammad Ateeq Tahir, Rab Nawaz and Awad A. Ibraheem

Optik, 2024, 310, 171877
DOI: 10.1016/j.ijleo.2024.171877

Lead-free Perovskites TlGeClxBr3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

R K Pingak, A Z Johannes, N U J Hauwali and U A Deta

J. Phys.: Conf. Ser., 2023, 2623, 012002
DOI: 10.1088/1742-6596/2623/1/012002

DFT-based computational investigations of structural, mechanical, optoelectronics, and thermoelectric properties of InXF3 (X = Be and Sr) ternary fluoroperovskites compounds

Mudasser Husain, Nasir Rahman, Mohammad Sohail, Rajwali Khan, Tahir Zaman, Riadh Neffati, Ghulam Murtaza, Ahmed Azzouz-Rached and Aurangzeb Khan

Phys. Scr., 2023, 98, 075905
DOI: 10.1088/1402-4896/acd726

Forecasting optical response in lieu of electronic properties of TlCaF 3 via halogen substitution for UV filtration: a DFT perspective

Tayyab Naseer, I. Zeba, Shafaq Arif, Fakiha Gulzar and S. S. A. Gillani

Molecular Simulation, 2024, 50, 729
DOI: 10.1080/08927022.2024.2351025

Dynamic tuning of optoelectronic and mechanical properties in TlMCl3 (M = Ge, Sn) under pressure-induced phase transition

M.H. Mia and Mst.A. Khatun

Heliyon, 2025, 11, e42603
DOI: 10.1016/j.heliyon.2025.e42603