Shivani Kumawat
About Candidate
PhD research scholar in the Department of Physics at IIT Delhi (since December 2020), working in computational condensed matter physics. Thesis: First-Principles Investigation of the Multifunctional Properties of Two-Dimensional Materials.
Research interests: density functional theory (DFT) calculations of structural, electronic, magnetic, optical and spin-related properties; tuning two-dimensional materials through strain, doping, defects, external electric fields and symmetry breaking (Rashba spin splitting, valley polarisation, spin–valley coupling, piezoelectricity); ab initio molecular dynamics (AIMD) to study thermal stability of pristine and doped 2D materials; and slab-based first-principles studies of thin films and surfaces (surface electronic structure, work functions, adsorption and defect engineering).
Publications: six published papers (2024–2026) in Physical Review Materials, Physical Review B, Journal of Physics: Condensed Matter (two), Journal of Alloys and Compounds and Journal of Applied Physics, plus two manuscripts under review or in preparation.
Presentations: oral talks at the International Conference on Materials Science and Nanotechnology (London, 2025, virtual) and NSFD-2022 (VIT-AP University); posters at the E-MRS Fall Meeting 2025 (Warsaw), YIMQCMP 2024 (IISER Pune), AC2MP-2024 (IIT Patna), the 9th Topical Conference on Ultrafast Photonics and Quantum Science (PRL Ahmedabad, 2024) and ICAMNOP-2023 (DTU Delhi).
Computing: VASP, Quantum ESPRESSO, Wannier90, WannierTools and Phonopy, with VASPKIT, VESTA, P4vasp, XCrySDen and Materials Studio for analysis and visualisation; experience on the PADUM and TEJAS clusters at IIT Delhi, PARAM Himalaya (IIT Mandi) and PARAM Rudra (IUAC New Delhi).
Location
Education
Thesis: First-Principles Investigation of the Multifunctional Properties of Two-Dimensional Materials.
Work & Experience
First-principles (DFT) and ab initio molecular dynamics studies of two-dimensional materials, heterostructures, thin films and surfaces.
Engineering Physics Lab I (PYP111) and Engineering Physics Lab II (PYP212).
Awards
E-MRS Fall Meeting 2025, Warsaw University of Technology, Poland.
For presenting research at the E-MRS Spring Meeting 2025, Warsaw, Poland.
Graduate Aptitude Test in Engineering, all-India rank 665.
Joint CSIR-UGC test for Junior Research Fellowship and Lectureship, rank 253.
Department of Science and Technology, Government of India.
For merit in the High School and Intermediate examinations.
