What question did this study set out to answer?

To explore how the IR and Raman spectra of LaCoO3 perovskite change as symmetry decreases across different space groups.

January 23, 2026Photochemistry and SpectroscopyOpen Access

The Evolution of the IR and Raman Spectra When the Symmetry Reduces—The Case of the LaCoO3 Perovskite

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Investigates how IR and Raman spectra evolve in LaCoO3 perovskite, suggesting new methods for symmetry identification.

To explore how the IR and Raman spectra of LaCoO3 perovskite change as symmetry decreases across different space groups.
Computed IR and Raman spectra of LaCoO3 by varying space groups from cubic to orthorhombic.
Employed quantum mechanical calculations using an all-electron basis set and B3LYP functional.
Identified energy differences among various structures to assess stability.
Obtained minor energy differences between structures, indicating multiple symmetry alternatives.
Demonstrated that IR and Raman spectra can aid in identifying low temperature atomic structures of perovskites.

Doll et al. (2026) studied this question.

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January 23, 2026Photochemistry and SpectroscopyOpen Access

View Full Paper

Ask AI

Bookmark

Authors

Investigates how IR and Raman spectra evolve in LaCoO3 perovskite, suggesting new methods for symmetry identification.

To explore how the IR and Raman spectra of LaCoO3 perovskite change as symmetry decreases across different space groups.
Computed IR and Raman spectra of LaCoO3 by varying space groups from cubic to orthorhombic.
Employed quantum mechanical calculations using an all-electron basis set and B3LYP functional.
Identified energy differences among various structures to assess stability.
Obtained minor energy differences between structures, indicating multiple symmetry alternatives.
Demonstrated that IR and Raman spectra can aid in identifying low temperature atomic structures of perovskites.

Doll et al. (2026) studied this question.

View Full Paper

Ask AI

Bookmark