Thesis topic: Exploring Novel Topological Phases: Theory and Predictions

in Three-Dimensional Materials

Synopsis: Topological materials represent the future of electronic devices, promising low power consumption and memory capabilities with the super speed and capacity essential for quantum computing. However, the technology, appropriate materials, and comprehensive understanding of their behavior are still evolving. My research focuses on uncovering new exotic properties in topological materials. We have investigated n-type thermoelectric quantum composite compounds(CQCs), XSnBi (X= Rb, Cs), which exhibit giant Rashba splitting, multiple band inversion, and multiple Dirac surfaces coexisting with strong topological insulating properties. This unique coexistence of multiple properties in a single material has not been observed before and holds significant potential for various applications and devices. Currently, I am working on materials that exhibit two or more distinct topological features, including different topological classes such as Topological Dirac, Weyl, nodal line, and nodal surface semimetals, as well as n-fold fermions and their interplay.  My aim is to pave the way for the next generation of advanced electronic and quantum devices by leveraging these multifaceted topological characteristics.

 Thesis title: Flat band materials.

Synopsis: My research work involves two-dimensional bilayer hetero- and homo-van der Waals structures, particularly focusing on transition metal dichalcogenides (TMDCs), which are type II semiconductors. Utilizing density functional theory, I perturb these systems with external influences such as electric fields and strain to observe changes in their electronic band structure. My work aims to understand how these modifications affect the electronic and optical properties of TMDCs, with the goal of leveraging these insights for advancements in material science and the development of future electronic and optoelectronic devices. Additionally, I am working on twisted bilayer 2D systems known as Moiré patterns using density functional theory and classical force fields approach. Twisting the upper layer with respect to lower increases the size of primitive unit cell results in large cell know as Moiré Superlattices, causing electron-electron Coulomb interactions to dominate over the kinetic energy of carriers. This phenomenon creates quantum-correlated systems at a lower cost compared to other methods and is ideal for studying exotic properties like phonon-electron coupling at specific "magic" twist angles.

Ph.D. thesis title: “DFT based first principles study of topological insulating phases” 

Ph.D. thesis successfully defended on:  April 18, 2022,Department of Physics, VNIT Nagpur

Current position: Post Doctoral researcher at National Center for Theoretical Sciences (NCTS), Physics Division, National Taiwan University, Taipei, Taiwan

國家理論科學研究中心 ‧ 物理組 (ntu.edu.tw)

Past position: Visiting fellow at Department of Condensed Matter Physics and Material Science, Tata Institute of Fundamental Research, Mumbai. 

Ph.D. thesis title: “Exploration and prediction of topological insulators and semimetals: First-principles density functional theoretical study ” 

Ph.D. thesis successfully defended on:  January 31, 2024. 

Department of Physics, VNIT Nagpur

Current position: Assistant Professor, Lokmanya Tilak Mahavidyalaya, Wani, District Yavatmal

M.Sc. thesis title: Ab initio study of organometallic perovskite for solar cell application

PhD awarded in December, 2021 from École Polytechnique, France, Theoretical spectroscopy group

M.Sc. thesis title: Density Functional theory Based First Principle Study Of Topological Insulator: Stanene

PhD awarded in July, 2021 from Université de Versailles Saint-Quentin-en-Yvelines, UVSQ, France (Groupe d’Etudes de la Matière Condensée) 

M.Sc.thesis title: First principle Study of Magnetic Tunnel Junctions

Present position: Consultant, Vector Consulting Group (2022)

Past position: Assistant Manager, Maruti Suzuki India Limited

 PGP, IIM Indore (2017-19)

M.Sc. thesis title: Density Functional Theory Based Study Of Some Low-Dimensional Multiferroic Materials

 Present position: PhD student at Department of Physics, IIT Delhi (2018)

M.Sc. thesis title: First principle based investigation of BaSn2 and FeAs2 for topological insulator application                       

Present position: PhD student, Ariel University (Israel) in area of Computational study of metal surfaces (2020)

Past position: JRF at Department of Physics, Central University of Rajasthan. (2018-2019)  

M.Sc. thesis title: DFT study of topological nature in organic perovskites.

Present position: PhD student, Department of Physics, NIT Andhra Pradesh (2022)

 M.Sc. thesis title: DFT study of electronic structure and transport properties of some Weyl semimetals.

Current Position: PhD student in Electrical Engineering at the Grove School of Engineering at The City College of New York (CCNY).

Past position: PhD student at Department of Physics, DTU,  Delhi (2021)

M.Sc. thesis title: First principle based investigation of electronic structure and thermoelectric properties of strained hybrid perovskite CH3NH3PbI3.

Present position: PhD student, Department of Physics, IIT Guwahati (2020)

Publication from M.Sc. thesis work: Ashish Kore, Himanshu Murari, Poorva Singh, Enhancement of  thermoelectric performance of CH3NH3PbI3 through strain driven topological phase transition and doping,  Journal of Physics D: Applied Physics   54(30), April 2021. (https://doi.org/10.1088/1361-6463/abfcea)

M.Sc. thesis title: Studying centrosymmetric and non-centrosymmteric cubic halide perovskites using tight binding model.

Present position: PhD student at Department of Physics, BITS Pilani (2020). 

M.Sc. thesis title: First principle based investigation of topological insulator NaAgO

Present position: PhD student at Department of Physics, BITS Goa (2021).

Publication from M.Sc. thesis work: Ashish Kore, Nisa Ara, Poorva Singh, First principle based investigation of topological insulating phase in half-Heusler family NaYO (Y = Ag, Au, and Cu), Journal of Physics-Condensed Matter, 34, 205501, March 2022. (https://doi.org/10.1088/1361-648X/ac57d7)

M.Sc. thesis title: First principles based investigation of electronic structure, elastic and thermodynamic properties of non-symmorphic material KHgX

Present position: PhD student at University of Connecticut, Storrs, USA

Publication from M.Sc. thesis work: Aditya Shende, Shivendra Kumar Gupta, Devesh Kale, and Poorva Singh, First-principles prediction of topological Dirac semimetallic phase in NaHgX (X= As and Bi), Physics Letters A, 480, 7826, 2023 (http://dx.doi.org/10.1016/j.physleta.2023.128937)

M.Sc. thesis title: First principle based investigation of topological insulating phase in half-Heusler materials LiCuO, RbAgO and RbCuO

M.Sc. thesis title: Computational study of electronic bulk and surface band structure of KAO (A=Cu, Ag and Au) family 

M.Sc. thesis title: DFT Investigations on topological phases in Heusler
compound K2AgX

M.Sc. thesis title: Topological semimetallic phase prediction in NaCdP and  CaTl2 by using first-principles calculations

 M.Sc. thesis title: Computational study of electronic band structure of twisted bilayer graphene