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Welcome! To DISCERE

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 Updates

  • We are organizing ASM2019 (
  • We welcome Preeti as the newest member of the group.
  • Heastiest congratulations to both Shikha, Pooja, and Ekta for grabbing best 3 poster awards in international conference IWNEBD at IIT Mandi.
  • Ekta has got the best poster award in international conference ICONSEA at JNTU Hyderabad. Hearty congratulation!
  • Ekta's paper is published in JPCC. Congrats!
  • Shikha’s paper is published in JPCC. Congrats!
  • Saswata has published PRMaterials Rapid communication.
  • Congrats Shikha! Well deserved best presentation award in international conference ICN-3I at IIT Roorkee.
  • We have now moved to our new Lab at MS 523.

Recent Publications from the Group

"Bimetallic [TMxMgyOz]+/0/− clusters (TM = Cr, Fe, Co, Ni; x+y ≤ 5) at realistic conditions: Unraveling stability and electronic structure from first-principles"
S. Saini, E. Arora, P. Basera, S. Bhattacharya

"Elucidating the Role of Temperature and Pressure to the Thermodynamic Stability of Charged Defects in Complex Metal-Hydrides: A Case Study of NaAlH4"
E. Arora, S. Saini, P. Basera, M. Kumar, A. Singh, S. Bhattacharya
J. Phys. Chem. C 123, 62 (2019)

"Electronic structure depiction of magnetic origin in BaTiO3-d thin film: A combined experimental and first-principles based investigation"
S. Majumder, P. Basera, M. Tripathi, R. J. Choudhary, K. Bapna, S. Bhattacharya, D. Phase
J. Phys. Cond. Mat. (accepted)

"Stability and Metastability of Various Substitutional and Interstitial Charged Impurities to Tune the Photo-activity of TiO2 Anatase: A Hybrid Density Functional Study"
P. Basera, S. Saini, E. Arora, A. Singh, M. Kumar, S. Bhattacharya

"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
J. Phys. Chem. C 122, 16788 (2018)

"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. 14, 2246 (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)

"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−y▢y"
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)