3 papers
cond-mat.mtrl-sci2026
Uncovering Antipolar Ordering and Pressure-Tunable Phases in Hexagonal LaN
Atanu Paul, Laurent Bellaiche, Charles Paillard
We predict an antipolar instability in hexagonal LaN using first-principles density functional theory. Starting from a nonpolar hexagonal phase, we identify competing polar and ant…
physics.chem-ph2025
An atomistic approach for modeling of polarizability and Raman scattering of water clusters and liquid water
Atanu Paul, Ilya Grinberg
In this work, we develop a framework for atomistic modeling of electronic polarizability to predict the Raman spectra of hydrogen-bonded clusters and liquids from molecular dynamic…
cond-mat.mtrl-sci2025
Generalized Bond Polarizability model for more accurate atomistic modeling of Raman spectra
Atanu Paul, Nagaprasad Reddy Samala, Ilya Grinberg
Raman spectroscopy is an important tool for studies of molecules, liquids and solids. While Raman spectra can be obtained theoretically from molecular dynamics (MD) simulations, th…