Dr.Debolina Misra

Assistant Professor

E-mail: debolinam@iiitdm.ac.in | Room No: 219-K

Google scholar: https://scholar.google.com/citations?user=ZJZ3UuYAAAAJ&hl=en

Researchgate: https://www.researchgate.net/profile/Debolina-Misra


Indian Institute of Technology (IIT) Kharagpur. Postdoctoral fellow - IIT Madras



- 2017

IIT Kharagpur


M.Sc. in Physics



  1. Computational Materials Science, Density Functional Theory

Research Interests

  1. Materials Modelling from first-principles electronic structure calculations

  2. Computational catalysis

  3. Rational design of materials for sustainability

  4. Defects in oxides

  5. Strongly correlated oxides

  6. Optical and magnetic properties of materials

Honours + Awards + Recognitions

  1. Awarded SERB International Research Experience (SIRE) Fellowship for three months' research visit to University of Milano Bicocca, Italy, in 2022.

  2. Awarded Start-up Research Grant (SRG) by the Science Engineering Research Board (SERB), Government of India, in 2022.

  3. Best poster presentation Award in the International workshop and conference on Evolution of Electronic Structure Theory and Experimental Realization (EESTER), Jointly organized by SRMIST KTR (India), IIT Madras (India) and Uppsala University (Sweden), December, 2020.

  4. Selected as a researcher for participation in the Research Opportunities Week (ROW), 2020, with full funding from the Technical University of Munich Talent Factory, Germany, in 2020.

  5. IGCS-DAAD visiting postdoctoral fellowship by Indo-German Centre for sustainability (IGCS) Research for research visit to Department of Theoretical Chemistry, Technical University of Munich, Germany, in 2019.

  6. Full scholarship and grant to attend The College on Multiscale computational Modelling of Materials by The Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy, in 2016.

  7. Best speaker prize in the Research Scholar Day event Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, India, in 2016.

  8. --------------------------------------------------------------------------------------------------------

  9. Organizer of the AICTE sponsored QIP Short Term Course on "Frontiers in materials research: from materials simulation to emerging applications", from 21st to 26th March 2022.

  10. Resource person in the AICTE Training And Learning (ATAL) Academy, Govt. of India, funded Faculty Development Programme on "Cultivating Excellence in Implementation of Computation-al Science for Scientific and Technological Innovations", organised by NIT Rourkela, India, 14th - 18th June, 2021.

  11. Invited speaker in the Workshop on Molecular Modelling of Materials and Biological Macromolecules, held at NIT Rourkela, in September, 2020.

Work Experience


  1. Assistant Professor in Physics, IIITDM Kancheepuram from January, 2021.


  1. SIRE fellow at the University of Milano Bicocca, Italy, August-October, 2022.

  2. Postdoctoral fellow, Materials Design Laboratory, Department of Metallurgical and Materials Engineering, IIT Madras, from September, 2017 to January, 2021.

  3. IGCS-DAAD visiting postdoctoral fellow, Department of Theoretical Chemistry, Technical University of Munich, Germany, in 2019.

Professional Membership

  1. Life member of The Indian Science Congress Association

Professional Service

  1. Conducted peer-reviewing task for Solid State Communications (Elsevier), Physical Review Materials (APS), Applied Surface Science (Elsevier) and Journal of Alloys and Compounds (Elsevier).


  1. Atomistic modeling of materials (PH5101)

  2. Engineering Electromagnetics (PH1000)

  3. Engineering Optics (PH2000)

  4. Engineering Electromagnetics Practice (PH1001)

Journal Publications

  1. Maitreyo Biswas, Debolina Misra*, Tarun K. Kundu, Strain induced variations in transport and optical properties of SrVO3: a DFT+U study, https://arxiv.org/abs/2212.05449 (2022).

  2. P.S.V.R.A. Kishor, Prince Gollapalli, Debolina Misra, Prajeet Oza, and Satyesh Kumar Yadav, Role of strain on the stability of B, C, N, and O in Iron, https://arxiv.org/abs/2208.08680v1 (2022).

  3. Debolina Misra and Satyesh K. Yadav, Nb Implanted BaO as a Support for Gold Single Atoms, The Journal of Physical Chemistry C 125, 51, 28059–28066 (2021).

  4. Debolina Misra and Satyesh K. Yadav, On the Origin of Precipitation of Transition Metals Implanted in MgO, European Physical Journal B 94, 76 (2021).

  5. Debolina Misra and Satyesh K. Yadav, Prediction of Site Preference of Implanted Transition Metal Dopants in Rock-salt Oxides, Scientific Reports 9, 12593 (2019).

  6. Debolina Misra and Tarun Kumar Kundu, A DFT+U study of the catalytic activity of LaNiO3, European Physical Journal B 90: 135 (2017).

  7. Debolina Misra and Tarun Kumar Kundu, Strain-controlled transport mechanism in strongly correlated LaNiO3, Journal of Electronic Materials 46, No. 1, 150-157 (2017).

  8. Debolina Misra and Tarun Kumar Kundu, Effect of strain on the optical properties of LaNiO3: A first- principle Study, Computational Materials Science 112, 113–119 (2016).

  9. Debolina Misra and Tarun Kumar Kundu, Oxygen vacancy induced metal-insulator transition in LaNiO3, European Physical Journal B 89:4 (2016).

  10. Debolina Misra and Tarun Kumar Kundu, Transport properties and metal-insulator transition in oxygen deficient LaNiO3: a density functional theory study, Materials Research Express 3, 095701 (2016).

  11. Tarun Kumar Kundu and Debolina Misra, A first-principle study of the optical properties of pure and doped LaNiO3, Advanced Materials Letters 7(5), 344-348 (2016).

Conference Publications

  1. Debolina Misra, Tarun Kumar Kundu and Ankit, Effect of strain on the physical properties of LaNiO3, TMS: 145 Annual Meeting & Exhibition: Supplemental Proceedings, 247-252 (2016).

  2. Presented poster titled "Stabilizing noble metal single atom catalysts on transition metal implanted rock-salt structured oxides", in Symposium G of the European Materials Research Society (E-MRS) Fall Meeting, 20th to 23rd September, 2021.

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