The people who breathe AiR.
(From left: Shikha, Rajibul, Ekta, Manish, Saswata, Debalaya, Antima, Archana, Arunima, Pooja)

Dear visitor,
Welcome to the AiR group.
We work in inter-disciplinary areas of condensed matter physics with broad research interest in first principles based simulation of designing new materials and understanding their properties using state-of-the-art density functional theory (DFT). We predict properties of materials by integrating different level of theories and validate our prediction using the highest level of theoretical approaches within the DFT frame work or by comparing with experimental data (if available). Most of the materials we design have significant impact in materials science.
In short, we aim at developing theoretical methods that allow us in understanding general rules of a given problem in materials science. We solve the problem by including electronic correlation effects by combining DFT with quantum chemistry methods (eg. HF, MP2, CCSD). In order to capture the effect at finite temperature and pressure, we employ the ab initio atomistic thermodynamics and beyond approaches. More detailed description of the respective fields that I have so far explored are available in my Research and Publication link above.

With best regards,
Saswata Bhattacharya
Asst. Professor, Dept. of Physics
Indian Institute of Technology Delhi

Recent highlights from the group:

"Structure and electronic properties of transition-metal/Mg bimetallic clusters at realistic temperatures and oxygen partial pressures"
S. Saini, D. Sarker, P. Basera, S. Levchenko, L. Ghiringhelli, S. Bhattacharya
(submitted) ( arXiv:1804.01443)

"GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction"
F. Curtis, X. Li, T. Rose, A. Mayagoitia, S. Bhattacharya, L. Ghiringhelli, N. Marom
J. Chem. Theory Comput. (Article ASAP) 2018

"Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces"
S. Bhattacharya, D. Berger, K. Reuter, L. Ghiringhelli, S. Levchenko
Phys. Rev. Materials (Rapid Commun.) 1, 071601(R), 2017

"Elucidating the role of Sn-substitution and Pb-▢ in regulating stability and carrier concentration in CH3NH3Pb1−X−YSnXYI3"
D. Sarker, S. Bhattacharya
(submitted 2017) (arXiv)

"Triggering of spin-flipping-modulated exchange bias in FeCo nanoparticles by electronic excitation"
D. Sarker, S. Bhattacharya, P. Srivastava, S. Ghosh
Sci. Rep. 6, 39292 (2016)

"A fast and effective approach for reversible wetting-dewetting transitions on ZnO nanowires"
K. Yadav, B. R. Mehta, S. Bhattacharya, J. P. Singh
Sci. Rep. 6, 35073 (2016)

"Unraveling the role of vacancies in the potentially promising thermoelectric clathrates Ba8ZnxGe46−x−yy"
A. Bhattacharya, S. Bhattacharya
Phys. Rev. B 94, 094305, (2016)

"Micro-structural origin of elongation in swift heavy ion irradiated Ni nanoparticles : A combined EXAFS and DFT study"
D. Sarker, S. Bhattacharya , S. Ghosh, P. Srivastava
Acta Materialia 121, 37, (2016)

"Exploring N-rich phases in LixNy clusters for hydrogen storage at nano-scale"
A. Bhattacharya, S. Bhattacharya
J. Phys. Chem. Lett. 6, 3726 (2015).

"Formation of Water Chains on CaO(001): What Drives the 1D Growth?"
X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L. M. Ghiringhelli, H. Freund, M. Sterrer, N. Nilius, S. V. Levchenko
J. Phys. Chem. Lett. 6, 1204 (2015)

"Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO2)n Clusters"
S. Bhattacharya, B. H. Sonin, C. J. Jumonville, L. M. Ghiringhelli, N. Marom
Phys. Rev. B (Rapid Commun.) 91, 241115(R) (2015)