Social Link

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

  • Congrats Deepika for acceptance of JPCC as first Ph.D publication. Great!
  • Saswata joins Frontiers in Physics as a guest editor.
  • Congrats Manjari for hitting JMCC as first Ph.D publication. Awesome!
  • Shikha has submitted her thesis. Congrats Dr. Saini!
  • Pooja's paper is published in PRB. Congrats!
  • Manish's first paper is published in JPCC. Congrats!
  • We have got Core Research Grants of 50 Lacs. Congrats to all of us!
  • We welcome Sajjan as newest member of DISCERE.
  • Arunima's first paper is published in JPCC. Congrats!
  • Heartiest congratulations to Pooja for back to back JPCL, JMCC and ACS AMI.
  • Pooja has got her first international award in ACCMS10, Hongkong. Congrats!

Selected Recent Publications from the Group

"Reducing Lead-toxicity in MAPbI3:Why Sn Substitution Should be Preferred to Pb Vacancy for Optimum Solar Cell Efficiency"
P. Basera, M. Kumar, S. Saini, S. Bhattacharya
Phys. Rev. B 101, 054108 (2020)

"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
J. Mater. Chem. C 7, 14284 (2019)

"Band Gap Engineering in Cs2(NaxAg1−x)BiCl6 Double Perovskite Nanocrystals"
R. Singh, P. Basera, S. Bhattacharya, S. Sapra
J. Phys. Chem. Lett. 10, 5173 (2019)

"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
Sci. Rep. 9, 11427 (2019)

"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 123, 15495 (2019)

"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)

"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)

"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)

"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)