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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

  • Congratulations to Deepika, Arunima for successfully clearing comprehensive exam.
  • Pooja has got her first international award in ACCMS10, Hongkong. Congrats!
  • Pooja's paper is accepted in Scientific Reports. Congrats!
  • Shikha's paper is accepted in JPCC. Congrats!
  • Congratulations to both Pooja, and Ekta for grabbing best poster awards in department symposium at IIT Delhi.
  • Congrats Pooja! Well deserved best oral award in ASM2019 at IIT Delhi.
  • Heartiest congratulations to both Pooja, and Ekta for grabbing best poster awards (Royal Society of Chemistry, London, UK) in ASM2019 at IIT Delhi.
  • Shikha has got the best poster award in ASM2019 at IIT Delhi. Hearty congratulation!

Recent Publications from the Group

"van der Waals Interactions and Many-body effects in the Stability of vacancies and antisites in free-standing monolayer of MoS2 from first-principles approaches"
A. Singh, S. Saini, P. Basera, S. Bhattacharya

"Self energy and excitonic effect in (un)doped TiO2 anatase: A comparative study of hybrid DFT, GW and BSE to explore optical properties"
P. Basera, S. Saini, S. Bhattacharya

"Stability of non-metal dopants to tune the photo-absorption of TiO2 at realistic temperatures and oxygen partial pressures: A hybrid DFT study"
P. Basera, S. Saini, E. Arora, A. Singh, M. Kumar, S. Bhattacharya
Scientific Reports (accepted)

"Unraveling Thermodynamic Stability, Catalytic Activity and Electronic Structure of [TMxMgyOz]+/0/− clusters at Realistic Conditions: A Hybrid DFT and Ab initio Thermodynamics Study"
S. Saini, P. Basera, E. Arora, S. Bhattacharya
J. Phys. Chem. C (accepted)

"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)

"Elucidating the origin of magnetic ordering in ferroelectric BaTiO3-d thin film via electronic structure modification"
S. Majumder, P. Basera, M. Tripathi, R. J. Choudhary, K. Bapna, S. Bhattacharya, D. Phase
J. Phys. Cond. Mat. 31, 205001 (2019)

"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)