Post by Niranjan Kumar Singh

🎉 Excited to share my first first-author publication! Our paper, "Microscopic origin of dopant-induced destabilization of the monoclinic insulating phase in vanadium dioxide: a DFT + U study," has been published in Computational Materials Science (Elsevier). 📄 https://lnkd.in/gyTBtPCE In this work, we systematically investigated the effect of 23 substitutional dopants on the metal-insulator transition (MIT) in VO₂ using DFT + U calculations. Our study reveals that dopant-induced tuning of the MIT is governed by a coupled interplay of V-V dimerization frustration, elastic strain, and electronic reorganization, rather than a single mechanism. We further identify distinct electronic pathways-including in-gap state formation, band-filling-driven metallization, and band-gap narrowing-that provide a unified microscopic understanding of phase stability in doped VO₂. I want to express my sincere gratitude to my supervisor, Dr. Shivam Tripathi, for his constant guidance, encouragement, and invaluable mentorship throughout this work. I am also thankful to my co-author, Shefali Shukla. I gratefully acknowledge the Department of Materials Science and Engineering, IIT Kanpur, for providing an excellent research environment. This publication marks an important milestone in my research journey, and I look forward to contributing further to the fields of computational materials science, density functional theory, and functional materials. #FirstPublication #FirstAuthor #Research #ComputationalMaterialsScience #DFT #VO2 #MetalInsulatorTransition #MaterialsScience #ComputationalPhysics #IITKanpur #Elsevier