First principles study on the structural stability, mechanical stability and optoelectronic properties of alkali-based single halide perovskite compounds XMgI3 (X = Li/Na): DFT insight

Kefyalew Wagari Guji, Tesfaye Abebe Geleta, Nabil Bouri and Victor José Ramirez Rivera

Nanoscale Adv., 2024, 6, 4479
DOI: 10.1039/D4NA00305E

Structural, optoelectronic, magnetic, elastic, thermodynamic and thermoelectric properties of NaVSi half-Heusler alloys

Sabir Makhlouf, Seif Eddine Amara, Abdelaziz Amara, Mehmet Çakmak, Ceren Tayran, Hemza Kheribot and Ahmed Yasser Behlali

J. Mater. Chem. C, 2025, 13, 17199
DOI: 10.1039/D5TC02119G

Investigating structural and electronic features, band gap modulation, and optical absorption in ASnCl₃ (A = Na, K) perovskites for optoelectronic applications

Dhan Raj Lawati, Junaid Khan, A. Dutta, Boumaza Akila, Norah Algethami and M.S. Al-Buriahi

Solid State Communications, 2025, 398, 115850
DOI: 10.1016/j.ssc.2025.115850

The comparative study of structural, optoelectronic and thermoelectric properties of Li-based half-Heusler alloys via GGA and meta-GGA functionals

A. Azouaoui, Y. Toual, S. Mouchou, A. Rezzouk, A. Hourmatallah and N. Benzakour

Computational Materials Science, 2024, 244, 113191
DOI: 10.1016/j.commatsci.2024.113191

Predictions of new KTaSn half-Heusler compound for spintronic, thermoelectric and optoelectronic applications: A first-principles study

Sabir Makhlouf, Malika Labidi, Seif Eddine Amara, Abdelaziz Amara, Hemza Kheribot, Ahmed Yasser Behlali and Zakaria Khadhraoui

Materials Science in Semiconductor Processing, 2025, 186, 109067
DOI: 10.1016/j.mssp.2024.109067

Theoretical insights on thermoelectric transport properties and optical properties of half Heusler FeTaX (X = As, Sb, Sn) for low cost energy applications

Farhan Yousaf, Fahim Ahmed, Najam UL Hassan and Sajad Hussain

Chemical Physics, 2026, 601, 112953
DOI: 10.1016/j.chemphys.2025.112953

First-principles calculations to investigate structural, electronic, optical, and elastic properties of RbBaX (X= P, As, Sb, Bi) alloys for optoelectronic applications

Aurwa Jamil, Hafsa Dawood, Rimsha Aslam, Refka Ghodhbani, Mohamed Hussien, Umbreena Yaqoob and Muhammad Nasir Rasul

Journal of Physics and Chemistry of Solids, 2025, 207, 112954
DOI: 10.1016/j.jpcs.2025.112954

Ab initio investigation of structural, electronic, mechanical, thermoelectric, and optical properties of laLiX (X = Si, ge) half-Heusler compounds

C. A. Ejelonu, M. I. Babalola, Omamoke O. E. Enaroseha, E. Aigbekaen, M. E. Ishaje and Kseniia Minakova

Low Temperature Physics, 2026, 52, 332
DOI: 10.1063/10.0042904

Exploring the Electronic and Thermoelectric properties of FeMnZ (Z = P, As) Half-Heusler Alloys for Spintronics: A DFT Insight

D. Saikia, Ramesh Sharma, Ali El-Rayyes and Abdulaziz A. Alshihri

J. Electron. Mater., 2026, 55, 1720
DOI: 10.1007/s11664-025-12599-8

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

Optical and transport proprieties of γ-NaBeAs half-Heusler material for green energy harvesting applications

Y. Toual, S. Mouchou, B. Fakrach, A. Azouaoui, K. Bouslykhane, R. Masrour, A. Rezzouk, A. Hormatallah and N. Benzakour

Physica B: Condensed Matter, 2025, 706, 417135
DOI: 10.1016/j.physb.2025.417135

Insight to structural, mechanical, electronic and optical properties of YSbPd and YSbPt half Heusles: an ab-initio investigation

Junaid Khan, Dhan Raj Lawati, Ashim Dutta, Fahad N. Almutairi and Amel Ayari-Akkari

Opt Quant Electron, 2025, 57
DOI: 10.1007/s11082-024-08020-z

DFT STUDY ON STRUCTURAL, ELECTRONIC, MAGNETIC, AND THERMOELECTRIC PROPERTIES OF HALF-HEUSLER COMPOUNDS FeXSb (X = V, Cr, and Mn)

Ramya Ragoubady and Balan Palanivel

Comp Mech Comput Appl Int J, 2025, 16, 35
DOI: 10.1615/CompMechComputApplIntJ.2024052846

First-principles insights into the structural, electronic, magnetic, thermodynamic and elastic properties of Sr2SnMnO6 double perovskite oxide

Sawsen Belbahi, Salima Labidi, Rachid Masrour and Ahmad Hakamy

Chemical Physics, 2025, 595, 112730
DOI: 10.1016/j.chemphys.2025.112730

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

DFT study of structural, electronic, magnetic, elastic, and thermoelectric properties of Ta-based half-Heusler alloys CsTaX (X = C, Si, and Ge) for spintronics and thermoelectric technologies

Saba Saleem, Nawaz Muhammad, G. Murtaza, Ahmad Ayyaz, Maha Naeem, Ahmad Usman, Urwa-tul Aysha and Maryam Touqir

Computational and Theoretical Chemistry, 2024, 1241, 114902
DOI: 10.1016/j.comptc.2024.114902

Data-driven approach for potential iron-based half-Heusler thermoelectrics with chemical bonding characteristics

Xue Nan, Kei Hayashi, Zhicheng Huang and Yuzuru Miyazaki

Sci. Adv., 2025, 11
DOI: 10.1126/sciadv.adw4514

An examination of the structural, mechanical, dynamic stabilities, and optoelectronic properties of half-Heusler LiInSi for photovoltaic applications

Y. Toual, S. Mouchou, A. Azouaoui, A. Rezzouk, K. Bouslykhane, A. Hourmatallah and N. Benzakour

Chemical Physics Letters, 2024, 847, 141345
DOI: 10.1016/j.cplett.2024.141345

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

A DFT Computational Chemistry Approach of Narrow Bandgap Perovskites AgAZ3 (A = Ge, Sn; Z = Br, I) for Solar Energy Applications

Pooja Sharma, Arti Saxena, Aparna Dixit and Ramesh Sharma

Energy Tech, 2026, 14
DOI: 10.1002/ente.202502060

Structural, electronic, mechanical, and optical properties of SnSiO3 and PbSiO3 Perovskites: A first-principles insight into silicon-based oxide optoelectronic materials

Tesfaye Abebe Geleta, Kaneez Fatima, Tamiru Deressa Morka, Kuo-Long Pan and Debidatta Behera

Computational Condensed Matter, 2026, 47, e01300
DOI: 10.1016/j.cocom.2026.e01300

Ab-Initio calculations on physical properties of Dirac semimetal AMgBi (A=K, Rb, Cs)

Bahadır Salmankurt

Journal of Solid State Chemistry, 2024, 340, 125000
DOI: 10.1016/j.jssc.2024.125000

Hydrostatic Pressure‐Tuning of Opto‐Electronic and Thermoelectric Properties Half‐Heusler Alloy RhTiP With DFT Analysis

Aparna Dixit, Arti Saxena, Jisha Annie Abraham, Shubha Dubey, Ramesh Sharma, Saif M. H. Qaid, Ivan Štich, Muhammad Aslam and Anatoly Zetsepin

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27482

Computational Investigation of Thermoelectric, Optical and Electronic Properties of Y-Based Half-Heuslers

Nelson O. Nenuwe and Destiny Orute

J Supercond Nov Magn, 2025, 38
DOI: 10.1007/s10948-025-07088-2

First-principles identification of PtTiGe and PtTiPb as high-efficiency thermoelectric half-Heuslers

Mumtaz Manzoor, Ali B. M. Ali, Ramesh Sharma, Noorhan F. AlShaikh Mohammad, Jihad Asad, Sabirov Sardor, Abdulla Hayitov and F. F. Al-Harbi

Sci Rep, 2026, 16
DOI: 10.1038/s41598-025-29975-3

Ab initio simulations of the structural, electronic, optical and thermoelectric properties of Mg2XH6 (X= Mn, Co, Ni) transition-metal hydrides

Anum Jamal, Iqra Yasmin Siddique, Iqra Gulzar, Gulalai Bibi, Nasir Rahman, Salma Alshehri, M.D. Alshahrani, Wafa Mohammed Almalki, Vineet Tirth, Ali Algahtani, Nazish and Aurangzeb Khan

Physica B: Condensed Matter, 2025, 718, 417876
DOI: 10.1016/j.physb.2025.417876

Integrated DFT and Monte Carlo study of the multifunctional properties of Ti2MnCo Heusler alloy

Z. Fadil, A. Jabar, M. Naziruddin Khan, S. Benyoussef, L. Bahmad, Abdulrahman A. Alsayyari, Chaitany Jayprakash Raorane and Seong-Cheol Kim

Journal of Molecular Graphics and Modelling, 2026, 143, 109269
DOI: 10.1016/j.jmgm.2025.109269

Thermodynamic stability and optoelectronic properties of rock salt MgSxO1-x ternary alloys through (TB-mBJ) approach: For ultra-violet detection

Miloud Benchehima, Nadir Hassani, Kada Benchikh and Hamza Abid

Materials Science in Semiconductor Processing, 2025, 187, 109136
DOI: 10.1016/j.mssp.2024.109136

A DFT Insight on the physical, optoelectronic and thermoelectric characteristics of half-Heusler NaZn(N/P) compounds for power generation applications

Abrar Nazir, Ejaz Ahmad Khera, Mumtaz Manzoor, Ramesh Sharma, Faiza Benabdallah and Refka Ghodhbani

Solid State Communications, 2025, 400, 115896
DOI: 10.1016/j.ssc.2025.115896

Exploring the stability and electronic properties of half-heusler casisr and casiba for optoelectronic applications

M. Agouri, A. Abbassi, S. Taj, B. Manaut, A. Dutta, Hanan A. Althobaiti and M. S. Al-Buriahi

Chem. Pap., 2025, 79, 6215
DOI: 10.1007/s11696-025-04184-4

A DFT study of perovskite type halides KXCl3 (X = Be, Ca): Structural, electronic and mechanical properties.

Sonia Chebouki, Ouarda Nemiri, Faycal Oumelaz, Boudjaadar Djamel, Benredouane Rabab, Akila Boumaza, Hocine Meradji, Sebti Ghemid, Ashim Dutta, Imed Boukhris and Murefah Mana Al-Anazy

Chemical Physics Letters, 2025, 868, 142038
DOI: 10.1016/j.cplett.2025.142038

Rb-based Half-Heusler alloys: A theoretical investigation of half-metallic ferromagnetism, thermoelectric, and optical properties

Roshme Prakash and G. Kalpana

Chemical Physics Letters, 2025, 877, 142302
DOI: 10.1016/j.cplett.2025.142302

Investigating the multifaceted properties: Magneto-electronic, mechanical, thermophysical, optical and thermoelectric properties of Scandium based full Heusler alloys for spintronic and optoelectronic applications

Shruti Sharma and Dinesh C. Gupta

Materials Science and Engineering: B, 2025, 314, 118070
DOI: 10.1016/j.mseb.2025.118070

Valence Electron Count‐Based Density Functional Theory to Investigate Structural Stability, Optoelectronic and Thermoelectric Properties of New p‐Type Half‐Heusler Zryau (Y=B, Al) Alloys

Radja Nour El Imene Bennoui, Walid Adli, Y. Al‐Douri, Fadila Belkharroubi, Fatima Sidjilani, Abdelkader Bentayeb, Friha Khelfaoui, Nawal Belmiloud, Sid Ahmed Bendella, Lakhdar Alagui, Anis Samy Amine Dib and Mohammed Noureddine Belkaid

ChemPhysChem, 2025, 26
DOI: 10.1002/cphc.202400921

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

Effect of spin polarization on multifunctional physical properties of the quaternary Heusler alloys CrZCoSn (Z = Zr, Hf) for energy technologies: A comprehensive DFT study

Kamal Kumar, Aparna Dixit, Abhishek K. Mishra, Soni Mishra and Ramesh Sharma

Sci Rep, 2025, 16
DOI: 10.1038/s41598-025-32151-2

Investigating Optoelectronic and Thermoelectric properties of based Platinum semiconductor half-Heusler’s Ta (Tl/In/Ga) Pt

Amina Benzina, Lakhdar Benahmedi, Abdel-Djawad Zebentout, Samia Bentaieb, Abdelhadi Lachebi and Hamza Abid

Physica B: Condensed Matter, 2026, 732, 418545
DOI: 10.1016/j.physb.2026.418545

Theoretical investigation on the multifunctional attributes of RhHfX (X=P, As) half Heusler semiconductor for advanced technological applications

Nazia Iram, Ramesh Sharma, Javed Ahmad, Saba Khalid and Meznah M. Alanazi

Journal of Physics and Chemistry of Solids, 2025, 206, 112829
DOI: 10.1016/j.jpcs.2025.112829

Study of electronic, mechanical, thermodynamic, optical, and thermoelectric properties of CdLa2X4 (X = S, Se, Te) chalcogenides for solar cells and energy applications

Fekhra Hedhili, Jabir Hakami, Hissah Saedoon Albaqawi, Waed Alahmad and Q Mahmood

Phys. Scr., 2024, 99, 045961
DOI: 10.1088/1402-4896/ad328e