Comprehensive theoretical analysis of XPtSi (X = Ti, Zr, Hf) half-Heusler alloys: bridging the Slack equation and BTE for accurate thermoelectric predictions

Shobana Priyanka D., Srinivasan Manickam, M. Eeshwaranath and Balasubramanian Sudharsan

J. Mater. Chem. C, 2025, 13, 18838
DOI: 10.1039/D5TC01795E

First-principles studies on structural, elastic, electronic, optical, thermodynamic and thermoelectric properties of RbScC and CsScC half-Heusler alloys

Fatima Sidjilani, Fadila Belkharroubi, Y. Al-Douri, Fatima Hamdache, Samia Bahlouli, Sid Ahmed Bendella, Hayat Sediki, Friha Khelfaoui, Anis Samy Amine Dib, Mohammed Noureddine Belkaid and Riyadh A. Al-Samarai

Eur. Phys. J. B, 2025, 98
DOI: 10.1140/epjb/s10051-025-01063-5

The Structural, Elastic, Mechanic, Optoelectronic, Magnetic, and Thermoelectric Properties of New Class p0-d of Half- Heusler Alloys LiCrZ (Z = Ge, Sn and Sb): Ab-initio Study

A. Bahnes, Z. Bahnes, H. Bendjilali, M. Safer and A. Arrar

J Supercond Nov Magn, 2026, 39
DOI: 10.1007/s10948-026-07155-2

Predicted low lattice thermal conductivity, high thermoelectric figure of merit, and mechanical and dynamical stability of HfPdSn

Mansour Benidris

Funct. Mater. Lett., 2026, 19
DOI: 10.1142/S179360472651001X

A comparative study of stability, charge transfer estimation, opto-electronic and thermoelectric performance of HoNiAs and HoNiSb half-Heusler alloys

Shreya Mehta and Sapan Mohan Saini

Materials Science and Engineering: B, 2025, 322, 118615
DOI: 10.1016/j.mseb.2025.118615

Thermoelectric Properties of ZnO Wurtzite Structure by Density Functional Theory

Vivi Fitriyani, Teguh Budi Prayitno and Iwan Sugihartono

J. Phys.: Conf. Ser., 2025, 3034, 012010
DOI: 10.1088/1742-6596/3034/1/012010

Impact of B-site Cation Transmutation in Halide Perovskites CsXBr3 (X = Pb, Sn)

Deepak Choudhary, Shahjadi Khatoon, Sandeep Sirohi, Jagriti Tyagi, Updesh Verma, Manendra and Prashant Yadav

Semiconductors, 2026, 60, 124
DOI: 10.1134/S106378262560295X

Structural, mechanical, thermoelectric, and magnetic properties of CoFeMnX (X=Sb, In) quaternary heusler alloys using the ab initio method

P. C. Shabeer Ali, Manoj Raama Varma and K. N. Narayanan Unni

Journal of Magnetism and Magnetic Materials, 2025, 630, 173390
DOI: 10.1016/j.jmmm.2025.173390

Comprehensive first-principles analysis on rare earth complex hydrides LiABH6 (A= Sc, Y; B = Fe, Ru, Os): A promising class of hydrogen storage materials

Asif Hosen, Ebrahim Nemati-Kande, Heider A. Abdulhussein, Ali Akremi and Imed Boukhris

Journal of Rare Earths, 2025
DOI: 10.1016/j.jre.2025.09.004

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

Band inversion and Dirac node features in CsLi2Bi: a first-principles study of electronic, optical, and thermodynamic properties

Akshay Parmar, Mitesh B. Solanki, Nisha Mahepal and Trilok Akhani

Indian J Phys, 2026
DOI: 10.1007/s12648-026-04003-w

Spin-Gapless Quaternary Heusler Alloys IrCoTiZ (Z = Si, Sn, Pb): Exploring New Opportunities in Spintronics, Optoelectronics, and Thermoelectrics

A. Khatar, B. Bouadjemi, M. Houari, M. Matougui, T. Lantri, K. Khelifa-Kerfa, S. Bentata, S. Haid, M. H. Cherif, A. Messaoudi and S. Mesbah

Braz J Phys, 2025, 55
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Magnetic, Curie temperature, optoelectronic and thermoelectric properties of Zirconium based Heusler Alloys

A. Amudhavalli, R. Meenakshi, T. M. Chithresh, M. Manikandan, R. Aram Senthil Srinivasan, R. RajeswaraPalanichamy, K. Iyakutti and Y. Kawazoe

J Mater Sci: Mater Electron, 2025, 36
DOI: 10.1007/s10854-025-15019-z

An ab initio study on XRhP (X = Ti, Zr, Hf) half Heusler alloys for waste energy harvesting-based thermoelectric applications

S. S. Beenaben, Radha Sankararajan, Srinivasan Manickam and K. Klinton Brito

Mater Renew Sustain Energy, 2026, 15
DOI: 10.1007/s40243-026-00360-y

Exploring the structural stability, optoelectronic characteristics, and H2 storage efficiency of ZBaGaH6 (Z = K, Rb, Cs) complex hydrides: A first-principles insight

Noorhan F. AlShaikh Mohammad, Ebrahim Nemati-Kande, Ahmad A. Mousa, Mohammed S. Abu-Jafar, Asif Hosen, Awatif Alshamari and Jihad Asad

Electrochimica Acta, 2025, 542, 147467
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Impact of halide variation on the optoelectronic properties of double perovskites

Deepak Choudhary, Mandeep Kaur, Govind Sharma, Rahul Palsaniya, Swarnkesh Loyalka, Satpal Singh, Updesh Verma, Prashant Yadav and Manendra

Sci Rep, 2025, 15
DOI: 10.1038/s41598-025-98686-6

Exploring the effect of pressure on the structural electronic and thermodynamic properties of CoHfGe half Heusler alloy using first principles calculation

Bharti Gurunani and Dinesh C. Gupta

Sci Rep, 2026, 16
DOI: 10.1038/s41598-025-89836-x

An ab initio study on semiconducting half Heusler alloys TiAgZ (Z=Al, Ga, In) for thermoelectric and optoelectronic applications

S S Beenaben, Radha Sankararajan, Srinivasan Manickam and K Klinton Brito

Materials Science in Semiconductor Processing, 2025, 189, 109251
DOI: 10.1016/j.mssp.2024.109251

Exploring the structural, optoelectronic, transport, and thermoelectric properties of half-heusler KSrX (X = P, As) for optoelectronic, photovoltaic, and thermoelectric applications

Mohammed Amine Boudjeltia, Mokhtar boudjelal, Mohammed Houari, Zoubir Aziz, Samir Bentata, Bouabdellah Bouadjemi and Bennani Mohammed Abderrahim

Physica B: Condensed Matter, 2025, 717, 417824
DOI: 10.1016/j.physb.2025.417824

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

Metallic ferromagnetism and negative Poisson’s ratio in CoNiTe half-heusler alloy: insights from first-principles calculations

N. Bouzakraoui, A. Samih, R. El Fdil, E. Salmani, M. Naziruddin Khan, Z. Fadil, Chaitany Jayprakash Raorane and Seong-Cheol Kim

Chem. Pap., 2026
DOI: 10.1007/s11696-026-04714-8

Dynamic stability, half-metallicity, and optical properties of Fe2CrX (X = Si, Ge) full-heusler alloys: Competition between L21 and XA ordering

Yamina Zaoui, Lilia Beldi, Bachir Bouhafs, Mohammed Benali Kanoun and Souraya Goumri-Said

Materials Science and Engineering: B, 2025, 317, 118168
DOI: 10.1016/j.mseb.2025.118168

Probing the Physical Attributes of Double Perovskites X2MoSeO6 (X = Na, Li) Through Advanced Computational Methods

Sahar Abdalla, Iftikhar Ahmed, R Roopashree, Yasmeen G. Abou El-Reash, T. Krithiga, Subhashree Ray, Nasarullah and Aditya Kashyap

J Inorg Organomet Polym, 2025, 35, 8310
DOI: 10.1007/s10904-025-03818-0