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saswata@physics.iitd.ac.in
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Publication

Publication

2019

34. "Stabilization of cubic phase at room temperature in pure nano-crystalline Zirconia thin films: A combined experimental and first-principles based investigation"
P. Kalita, S. Saini, P. Rajput, S.N. Jha, D. Bhattacharyya, S. Ojha, D. K. Avasthi, S. Bhattacharya, S. Ghosh (submitted 2019)

33. "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
(submitted 2019)

32. "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)

31. "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 2019)

30. "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
(submitted 2018)

2018

29. "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).

28. "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).

27. "Evidence of local structural influence on the shape driven magnetic anisotropy in electronically excited
Ni nanoparticles embedded in SiO2 matrix"

D. Sarker, S. Bhattacharya, H. Kumar, P. Srivastava, S. Ghosh
Sci. Rep. 8, 1040 (2018)

2017

26. "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)

2016

25. "Report on the sixth blind test of organic crystal structure prediction methods"
A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya et al.
Acta Cryst. B72, 439 (2016)

24. "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)

23. "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)

22. "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)

21. "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)

20. "Atomic, electronic, and magnetic properties of bimetallic ZrCo clusters: A first-principles study"
D. Chattaraj, S. Bhattacharya , S. Dash, C. Majumder
J. Appl. Phys. 120, 094301 (2016)

19. "Unraveling the origin of enhanced field emission from shape engineered FeCo nanoparticles
embedded in a SiO2 matrix: A combined experimental and first-principles based study"
D. Sarker, D. Sarker, S. Bhattacharya et al. et al.
ACS Appl. Mater. Interfaces 8, 4994 (2016)

2015

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

17."Tuning the Wettability of Indium Oxide Nanowires from Superhydrophobic to Nearly Superhydrophilic:
Effect of Oxygen-Related Defects"
K. Yadav, B. R. Mehta, K. V. Lakshmi, S. Bhattacharya, J. P. Singh
J. Phys. Chem. C 119, 16026 (2015)

16."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)

15."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)

14. "A first-principles study of the III–IV–V semiconductor nanosheets"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Phys. Chem. Chem. Phys. 17, 1039 (2015)

2014

13. "Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: benchmark of cascade genetic algorithms"
S. Bhattacharya, S. V. Levchenko, L. M. Ghiringhelli, M. Scheffler
New. J. Phys. 16, 123016 (2014)

2013

12. "Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of MgMOx"
S. Bhattacharya, S. V. Levchenko, L. M. Ghiringhelli, M. Scheffler
Phys. Rev. Lett. 111, 135501 (2013)

11. "Exploring semiconductor substrates for silicene epitaxy"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Appl. Phys. Lett. 103, 123113 (2013)

2012

10. "Dehydrogenation Mechanism of Monoammoniated Lithium Amidoborane [Li(NH3)NH2BH3]"
S. Bhattacharya, Z. Xiong, G. Wu, P. Chen, Y. P. Feng, C. Majumder, G. P. Das
J. Phys. Chem. C 116, 8859 (2012)

9."Anti-Kubas Type Interaction in Hydrogen Storage on a Li Decorated BHNH Sheet: A First-Principles Based Study"
S. Bhattacharya, A. Bhattacharya, G. P. Das
J. Phys. Chem. C 116, 3840 (2012)

8. "Band gap engineering by functionalization of BN sheet"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Phys. Rev. B 85, 035415 (2012)

2011

7. "Strain-induced band-gap deformation of H/F passivated graphene and h-BN sheet"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Phys. Rev. B 84, 075454 (2011)

6. "Third conformer of graphane: A first-principles density functional theory study"
A. Bhattacharya, S. Bhattacharya, C. Majumder, G. P. Das
Phys. Rev. B 83, 033404 (2011)

2010

5. "First principles prediction of the third conformer of hydrogenated BN sheet"
A. Bhattacharya, S. Bhattacharya, G. P. Das
physica status solidi (RRL)-Rapid Research Letters 4, 368 (2010)

4."Transition-Metal Decoration Enhanced Room-Temperature Hydrogen Storage in a Defect-Modulated Graphene Sheet"
A. Bhattacharya, S. Bhattacharya, C. Majumder, G. P. Das
J. Phys. Chem. C 114, 10297 (2010)

2009

3. "Ti-Decorated BC4N Sheet: A planar Nanostructure for High-Capacity Hydrogen Storage"
S. Bhattacharya, C. Majumder, G. P. Das
J. Phys. Chem. C (Letter) 113, 15783 (2009)

2008

2. "Hydrogen Storage in Ti-Decorated BC4N Nanotube"
S. Bhattacharya C. Majumder, G. P. Das
J. Phys. Chem. C (Letter) 112, 17487 (2008)

1. "Lithium Calcium Imide [Li2Ca(NH)2] for Hydrogen Storage: Structural and Thermodynamic Properties"
S. Bhattacharya, G. Wu, P. Chen, Y. P. Feng, G. P. Das
J. Phys. Chem. B 112, 11381 (2008)

Book chapters:

2012

3. “First principles design of complex chemical hydrides as hydrogen storage materials”
S. Bhattacharya, G. P. Das
Concepts and Methods in Modern Theoretical Chemistry. Eds. S.K .Ghosh and P.K. Chattaraj (CRC Press, 2012)

2009

2.“3d transition metal decorated B-C-N composite nanostructures for efficient hydrogen storage: A first-principles study”
S. Bhattacharya, C. Majumder, G.P. Das
Bull. Mater. Sci. 32, 353 (2009); reprinted in the special issue of MRSI, C.N.R. Rao’s 75th Birthday, “Diversity in Materials Science”, Ed. S.B Krupanidhi and H.K. Bhat, p.137 (2009).

1.“First-principles design of novel materials for hydrogen storage”
S. Bhattacharya
Physics Teacher volume 51, issue 3 & 4, page 15-23, July-Dec. 2009.