All Stories

  1. Investigating the role of dispersion corrections and anharmonic effects on the phase transition in SrZrS3: A systematic analysis from AIMD free energy calculations

    Article • The Journal of Chemical Physics, January 2024, American Institute of Physics

    Namrata Jaykhedkar

  2. How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites: Insights from ML Accelerated AIMD

    Article • Inorganic Chemistry, July 2023, American Chemical Society (ACS)

    Namrata Jaykhedkar

  3. Understanding the structure-band gap relationship in SrZrS3 at elevated temperatures: a detailed NPT MD study

    Article • Journal of Materials Chemistry C, January 2022, Royal Society of Chemistry

    Namrata Jaykhedkar

  4. Green CsSnX3 (X = Cl, Br, I)-Derived Quantum Dots for Photovoltaic Applications: First-Principles Investigations

    Article • The Journal of Physical Chemistry C, January 2021, American Chemical Society (ACS)

    Namrata Jaykhedkar

  5. A comprehensive study of pressure dependent phase transitions in ferroelectric PbTiO3, PbZrO3 and BaTiO3

    Article • Materials Chemistry and Physics, November 2020, Elsevier

    Dr. Premkumar S, Namrata Jaykhedkar

  6. First-principles study of polarization and piezoelectric properties of PbZrO3

    Article • January 2018, American Institute of Physics

    Dr. Premkumar S, Namrata Jaykhedkar