Sree Sourav Das, Md Nasim Afroj Taj, Haobo Wang, Jerrold A. Floro, Mona Zebarjadi; A hierarchical machine learning framework for binary metallic thermoelectric alloy discovery. Mater. Today Phys. September 2026; 102189.
Metallic thermoelectric alloys are promising for active cooling, where high thermal conductivity and a large power factor together maximize heat transfer, a design criterion distinct from conventional Peltier cooling. This space remains underexplored, with no tailored machine-learning framework reported. We build a curated experimental database of binary metallic alloys and introduce a hierarchical framework for Seebeck coefficient prediction, using a three-tier progression, global regression, sign-classified regression, and sign- and temperature-stratified regression, to mitigate dataset imbalance and capture the asymmetric, temperature-dependent behavior of metallic systems. This strategy improves transferability to unseen alloys, validated experimentally in Ni-Co, Al-Ni, Cr-Mn, and Ni-Cr. Feature-importance and SHAP analyses identify DOS asymmetry near the Fermi level, electronegativity deviation, and magnetization as the key descriptors, consistent with established thermopower physics. Several unexplored candidate alloys are also identified, establishing an efficient and interpretable route to metallic thermoelectrics for next-generation active cooling.
Mai, Thuc T., Amber McCreary, K. F. Garrity, R. L. Dally, Sambridhi Shah, Bryan C. Chakoumakos, Md Nasim, Afroj Taj, Jeffrey W. Lynn, Michael A. McGuire, Benjamin S. Conner, Mona Zebarjadi, Janice L. Musfeldt, A. R. Hight Walker, Rahul Rao and Michael A. Susner. “Spin-lattice entanglement in CoPS_3.” (2025).
Complex chalcogenides in the 𝑀PS3 family of materials (𝑀 =Mn, Fe, Co, and Ni) display remarkably different phase progressions depending upon the metal center orbital filling, character of the P–P linkage, and size of the van der Waals gap. There is also a stacking pattern and spin-state difference between the “lighter” and “heavier” transition-metal-containing systems that places CoPS3 at the nexus of these activities. Despite these unique properties, this compound is underexplored. Here, we bring together Raman scattering spectroscopy and infrared absorption spectroscopy with x-ray techniques to identify a structural component to the 119 K magnetic ordering transition. With temperature-dependent Raman scattering, we discover a set of magnon-phonon pairs that engages in avoided crossings below 𝑇Néel. These findings point to strong spin-phonon entanglement as well as opportunities to control these effects under external stimuli.
Md Sabbir Akhanda, Katherine A. Schlaak, Eleanor F. Scott, Md Nasim Afroj Taj, Sarah J. Watzman, Mona Zebarjadi; Thermomagnetic responses of semimetals. J. Appl. Phys. 28 June 2024; 135 (24): 240901.
Solid-state thermomagnetic modules operating based on the Nernst–Ettingshausen effects are an alternative to conventional solid-state thermoelectric modules. These modules are appropriate for low-temperature applications where the thermoelectric modules are not efficient. Here, we briefly discuss the application, performance, similarities, and differences of thermoelectric and thermomagnetic materials and modules. We review thermomagnetic module design, Nernst coefficient measurement techniques, and theoretical advances, emphasizing the Nernst effect and factors influencing its response in semimetals such as carrier compensation, Fermi surface, mobility, phonon drag, and Berry curvature. The main objective is to summarize the materials design criteria to achieve high thermomagnetic performance to accelerate thermomagnetic materials discovery.
Mahin Ahamed, Md. Nasim Afroj, Shadman Shahid, and Muhammad Anisuzzaman Talukder, "Wavelength selective beam-steering in a dual-mode multi-layer plasmonic laser," Opt. Express 32, 19895-19909 (2024)
M. S. Mahmud, M. M. R. Nayan, S. Hasan and M. N. A. Taj, "A Deep Ensemble Model with an Efficient Feature for Multi-class Arrhythmia Classification Utilizing 12-Lead ECG Signal," 2022 12th International Conference on Electrical and Computer Engineering (ICECE), Dhaka, Bangladesh, 2022, pp. 48-51.
Rifat Nobony, M. D. Shahrukh Adnan Khan, Sadribul Hassan Sakib, Md. Amanat Hossain, S. M. Tasmeeh Ahsan, Md. Hasanuzzaman, Chockalingam Aravind Vaithilingam, Md. Pabel Sikder, Md. Nasim Afroj Taj; Analysis of education 4.0: An in-depth investigation & modelling for POST-COVID19 smart city planning. AIP Conf. Proc. 3 May 2024; 2915 (1): 020011.
M. D. Shahrukh Adnan Khan, Md. Hasanuzzaman, Sufia Khatun, Muhammad Jahirul Islam, Md. Pabel Sikder, Chockalingam Aravind Vaithilingam, Abid Aziz, Sadribul Hassan, Amanat Hossain, Md. Nasim Afroj Taj; A techno-statistical analysis of smart living demands. AIP Conf. Proc. 3 May 2024; 2915 (1): 020019.
Dr. Md. S. A. Khan, Md. N. A. Taj, K. M. KADIR, and S. Khatun, “A Comparative Analysis of Smart Education Hub in Terms of Cost-Effective Infrastructure Modelling & System Design,” 18th EURECA Conference, 2022.
https://jestec.taylors.edu.my/Special%20Issue%20IEC2022/IEC2022_19.pdf
Dr. Md. S. A. Khan et al., “Pre- and Post-COVID-19 Study of Smart Living & Demand Analysis - A Part of Smart City Modelling,” 18th EURECA Conference, 2022.
https://jestec.taylors.edu.my/Special%20Issue%20IEC2022/IEC2022_20.pdf
S. Bati, M. N. A. Taj, and M. Zebarjadi, “Experimental Study of Transport Properties of GaGeTe Thin Films,” EN05.02: Advances in Thermoelectric Material Design and Synthesis II, MRS Fall Meeting, Boston, MA, USA, Dec. 1, 2025. Presentation ID: EN05.02.06.
M. N. A. Taj and M. Zebarjadi, “Nernst Effect in Bulk GaGeTe: Exploring Thermomagnetic Response of a Layered Topological Semimetal,” EN05.06: Metallic, Semi-Metallic and Topological Thermoelectrics, MRS Fall Meeting, Boston, MA, USA, Dec. 3, 2025. Presentation ID: EN05.06.07.
S. S. Das, M. N. A. Taj, H. Wang, J. A. Floro, and M. Zebarjadi, "A Hierarchical Machine Learning Framework for Binary Metallic Thermoelectric Alloy Discovery," Poster Session, ECE Fall Welcome Event, University of Virginia, Charlottesville, VA, USA, Aug. 21, 2026.