Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study

Meena Kumari, Jisha Annie Abraham, Ramesh Sharma, Debidatta Behera, S. K. Mukherjee, Mostafa M. Salah, Murefah mana Al-Anazy and Mohammed S. Alqahtani

RSC Adv., 2023, 13, 29522
DOI: 10.1039/D3RA03815G

First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO3: For renewable energy applications

Sangeeta Lakra and S. K. Mukherjee

J Comput Chem, 2024, 45, 1008
DOI: 10.1002/jcc.27308

First-principle investigation of optoelectronic and thermoelectric properties in XYGe (X = Li, K) half-Heusler compounds at different exchange correlation functional

Dinesh Kumar, Prakash Chand and Lalit Mohan

Materials Science and Engineering: B, 2025, 317, 118222
DOI: 10.1016/j.mseb.2025.118222

First-principles investigation of Na2TlSbY6 (Y=Cl, Br) compounds for high-performance photovoltaic applications

Junaid Khan, Waqar Uddin, Ashim Dutta, Zeesham Abbas, Amna Parveen and A. Alqahtani

Int. J. Mod. Phys. B, 2025, 39
DOI: 10.1142/S0217979225502224

First‐principles calculations to investigate structural, electronic, optical, and transport properties of half‐Heusler VFeZ (Z = N and P) compounds

Perpetua Wanjiru Muchiri, M. Agouri, Sahar Abdeen Mohamed, A. Abbassi, S. Taj, B. Manaut, Ashim Dutta, Junaid Khan, T. Mundad, Youssef Bakkour and Murefah mana Al‐Anazy

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27368

Theoretical investigation of double perovskite A2NbTbO6 (A = Ca, Sr, Ba) for optoelectronic applications under DFT approach

Saqib Ali, H. Saad Ali, Khawar Ismail, Ali Raza Iftikhar, Hassan Ali and Hafiz Hamid Raza

Opt Quant Electron, 2024, 56
DOI: 10.1007/s11082-024-07077-0

Advanced Computational Insights Into Cs₂NaScX₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics

Junaid Khan, Matiullah Khan, Tanvi Sharma, Imed Boukhris and M. S. Al‐Buriahi

J Comput Chem, 2025, 46
DOI: 10.1002/jcc.70010

Investigating of structural, electronic, magnetic, dynamic, and thermoelectric properties of CoCrSe half-Heusler compound using FP-LAPW method

Noorhan F. AlShaikh Mohammad, Mohammed S. Abu-Jafar, Jihad H. Asad, A. Bouhemadou, Ahmad A. Mousa, R. Khenata and Abdullah Chik

Eur. Phys. J. B, 2024, 97
DOI: 10.1140/epjb/s10051-024-00700-9

First-principles calculations of structural, elastic, electronic, magnetic, optical, thermoelectric, and dynamic properties of CoCrTe half-Heusler compound

Noorhan F. AlShaikh Mohammad, Mohammed S. Abu-Jafar, Jihad H. Asad, A. Bouhemadou, Ahmad A. Mousa, R. Khenata and Abdullah Chik

Opt Quant Electron, 2024, 56
DOI: 10.1007/s11082-024-07002-5

Structural and optoelectronic investigations of AGeO3 (A=Mg,Cd) perovskites: A first-principles study

Junaid Khan, Matiullah Khan, Tanvi Sharma, Amna Parveen and Sadaf Jamal Gilani

Int. J. Mod. Phys. B, 2025, 39
DOI: 10.1142/S0217979225501954

Ab-initio investigation of structural, electronic, thermoelectric and optical properties of Full-Heusler X2MnB (X = Ti, Zr) for energy harvesting applications

Qiong Peng, Nazia Iram, Ramesh Sharma, Aman Kumar, Abdullah Saad Alsubaie and Javed Rehman

Inorganic Chemistry Communications, 2024, 170, 113240
DOI: 10.1016/j.inoche.2024.113240

FP-LAPW study of structural, magnetic, electronic, elastic, and thermoelectric properties of CoCrS Half-Heusler compound

Noorhan F. AlShaikh Mohammad, Mohammed S. Abu-Jafar, Jihad H. Asad, Mahmoud Farout, A. Bouhemadou, Ahmad A. Mousa, R. Khenata, Nazia Erum and Abdullah Chik

AIP Advances, 2024, 14
DOI: 10.1063/5.0194416

From phase transitions to photonics performance: First-principles exploration of InXAl1−XP (x = 0.0 0.25, 0.5, 0.75 and 1) ternary alloys for next-generation optoelectronics

Sonia Chebouki, Ouarda Nemiri, Faycal Oumelaz, Boudjaadar Djamel, Akila Boumaza, Hocine Meradji, Sebti Ghemid, Rabab Benredouane, Ashim Dutta, Mouna Jeridi and Hind Albalawi

Polyhedron, 2025, 275, 117514
DOI: 10.1016/j.poly.2025.117514

First Principles Studies on Structural, Elastic, Electronic, Optical Properties of MgSrPb and MgSrSi Half Heusler Alloys

Junaid Khan, Ashim Dutta, T. Mundad, Imed Boukhris, M. S. Al-Buriahi and Hind Adawi

J Inorg Organomet Polym, 2025, 35, 4784
DOI: 10.1007/s10904-024-03557-8

Structural, electronic, optical, and thermoelectric studies on Zintl SrCd2Pn2 (Pn=P/As) compounds for solar cell applications: A First Principle Approach

Mumtaz Manzoor, Debidatta Behera, Ramesh Sharma, Muhammad Waqas Iqbal, S.K. Mukherjee, R. Khenata, S. Bin-Omran, Thamraa Alshahrani, E. El Shiekh and T. Ouahrani

Journal of Solid State Chemistry, 2023, 326, 124188
DOI: 10.1016/j.jssc.2023.124188