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cond-mat.mtrl-sci2026
First-Principles Prediction of Phonon-Mediated Infrared Optical Properties of WO Polymorphs
Sreerag Sundaram, Karthik Sasihithlu
Many crystals exhibit polymorphism, undergoing atomic rearrangements that result in unit cells belonging to different symmetry groups. These structural changes directly affect latt…
cond-mat.mtrl-sci2026
A first-principles approach for predicting infrared optical properties of solids
Sreerag Sundaram, Ziqi Guo, Dudong Feng +2
We present a simplified formalism for predicting infrared optical constants from first-principles calculations. Addressing limitations of the widely used four-parameter semi-quantu…