A finite-wavevector, polarization-resolved first-principles Raman theory combined with temperature-dependent phonons reproduces measured Raman spectra of GaN and BaZrS3.
Phonons and related properties of extended systems from density-functional perturbation theory
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abstract
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long wave-length vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature.
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cond-mat.mtrl-sci 1years
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Ab initio theory of the non-resonant Raman effect in crystals at finite temperature in comparison to experiment: The examples of GaN and BaZrS3
A finite-wavevector, polarization-resolved first-principles Raman theory combined with temperature-dependent phonons reproduces measured Raman spectra of GaN and BaZrS3.