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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…
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…
cond-mat.mtrl-sci2024
Accuracy and limitations of the bond polarizability model in modeling of Raman scattering from molecular dynamics simulations
Atanu Paul, Maya Rubenstein, Anthony Ruffino +3
Calculation of Raman scattering from molecular dynamics (MD) simulations requires accurate modeling of the evolution of the electronic polarizability of the system along its MD tra…