ELFT HÍRADÓ

[Szeminárium koordinátor <pusztai.tamas AT wigner.hun-ren.hu>]

SZFI SeminarSamir RomHUN-REN Wigner RCP SZFIFirst-Principles Studies of 
Magnetism, Topology, and Emergent Phenomena in Quantum MaterialsTuesday, 17 
November 2026, 10:00, KFKI Campus, Bldg. 1, 2nd floor, Conference RoomIn this 
talk, I will present my PhD research on the electronic, magnetic, and 
topological properties of quantum materials using first-principles 
calculations.The first part focuses on rare-earth-lean permanent magnets. By 
combining density functional theory (DFT) with machine learning, we explored 
Ce2Fe17−xCoxCN compounds and identified promising candidates with strong 
magnetic properties [1].The second part examines LaBO3/SrIrO3 oxide 
heterostructures (B = Mn, Fe, Co, and Ni). I will discuss how interfacial 
charge transfer and orbital hybridization affect their magnetism and 
electronic structure. I will also show how magnetic order and spin-orbit 
coupling drive unconventional topological features and anomalous Hall 
conductivity [2, 3].The final part covers the quasi-one-dimensional compound 
(TaSe4)3I. Our calculations and experiments reveal a structural transition 
from a centrosymmetric to a noncentrosymmetric phase [4].Finally, I will 
discuss the coexistence of superconductivity and weak ferromagnetism in this 
system, and the possible role of selenium dimer vacancies [5].Together, these 
studies show how electronic structure, magnetic interactions, dimensionality, 
and defects control the behavior of complex materials. References:[1] A. 
Halder, S. Rom, A. Ghosh, and T. Saha-Dasgupta, “Prediction of the Properties 
of the Rare-Earth Magnets Ce2Fe17−xCoxCN: A Combined Machine-Learning and 
Ab-Initio Study,” Phys. Rev. Applied 14, 034024 (2020).[2] S. Rom, S. Baidya, 
S. Bhattacharjee, and T. Saha-Dasgupta, “Magnetism and unconventional 
topology in LaCoO3/SrIrO3 heterostructure,” Appl. Phys. Lett. 122, 021602 
(2023).[3] S. Rom and T. Saha-Dasgupta, “Charge Transfer and Interfacial 
Magnetic Coupling in SrIrO3-based 5d-3d heterostructures, 
[(SrIrO3)m/(LaBO3)n], B = Mn, Fe, Co, and Ni,” Phys. Rev. Materials 9, 035003 
(2025).[4] A. Bera∗, S. Rom∗, S. K. Pradhan, S. Bera, S. Kalimuddin, T. 
Saha-Dasgupta, and M. Mondal, “Centrosymmetric-noncentrosymmetric structural 
phase transition in the quasi-one-dimensional compound (TaSe4)3I,” Phys. Rev. 
B 108, 035112 (2023).[5] A. Bera, R. Pal∗, B. Pal∗, S. Rom∗, S. Mondal∗, D. 
Rana, A. Vasdev, S. Howlader, M. Jana, T. Maiti, R. A. Saha, B. Das, T. 
Saha-Dasgupta, P. Mandal, A. N. Pal, and M. Mondal, “Observation of 
superconductivity and weak ferromagnetism in the quasi-one-dimensional chain 
compound (TaSe4)3I at ambient pressure,” Phys. Rev. B 112, L180502 (2025), 
Letter.  Minden érdeklődőt szívesen látunk! - Everyone is welcome to 
attend.Tamás Pusztaipusztai.tamas AT wigner.hun-ren.hu