EMU Volume 12 – Chapter 4

Chapter 4: Theoretical modelling of Raman spectra
Razvan Caracas and Ema Bobocioiu

Atomic lattices are not static ensembles of atoms. Rather, the atomic nuclei in solids are continually vibrating. Various factors such as temperature, external electric or magnetic fields, pressure, etc. can affect these vibrations. The pattern of vibrations is structure and compound-dependent. Consequently one of its possible uses is determinative, as recorded in Raman and/or infrared spectra. Here we present briefly the theoretical basis of lattice dynamics in the density-functional perturbation theory formalism. Then we discuss in detail the formalism used to compute the Raman spectra, with both peak position and intensity. We exemplify with the WURM project, a freely available web-based repository of computed physical properties for minerals, focused around Raman spectra.

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