My research focuses on the theoretical and computational investigation of quantum materials, with emphasis on strongly correlated systems, topological phases, spintronics, and low-dimensional materials. Using advanced first-principles methods based on density functional theory and beyond, I study the interplay of electronic structure, magnetism, spin–orbit coupling, and topology in transition metal compounds.
A major objective of my work is the prediction and design of functional materials exhibiting exotic quantum phenomena, including quantum spin Hall effects, anomalous Hall conductivity, nontrivial topological states, and tunable electronic phase transitions. I am particularly interested in 4d and 5d transition-metal systems, where strong spin-orbit coupling and electron correlation lead to emergent quantum behaviour relevant for next-generation electronic and spintronic technologies. My research also explores the optical and transport properties of topological insulators, metal-organic frameworks, and heterostructures for applications in sensing and energy-efficient devices. By integrating first-principles calculations, many-body approaches, and model Hamiltonian studies, my work aims to develop predictive frameworks for engineering quantum materials with tailored electronic, magnetic, and optical functionalities.
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Stabilizing [Ru(bpy)3]3+ at room-temperature in a hybrid crystal with unusual luminescence and ultralow thermal conductivity by Hassan N., Ananthram K. , Jose T. , Acharya A. , Saha S. , Bhoi U. , Tarafder K. , Ballav N. Nature Communicaitons - (2026)
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Rotational Flexibility in Dication Drives Ambient Temperature Ferroelectricity in an Organic Inorganic Hybrid Halide by Hassan N., Panday . , Chandru P. G., Ananthram K. S., Jose . M., Bhoi U. , Sieradzki A. , Zareba J. K., Boomishankar R. , Tarafder K. , Ballav N. Angew. Chem. Int. Ed. 64 e2025121- (2025)
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Coexistence of Spin-Polarized Dirac and Weyl Nodes in 2D Electride Ferromagnet Yttrium Iodide by Suneetha N., Ananthram K. S., Ballav N. , Tarafder K. The Journal of Physical Chemistry C 129(29) 13359- (2025)
- Co-Principal Investigator