Journal article
Precise Ab-initio prediction of terahertz vibrational modes in crystalline systems
We use a combination of experimental THz time-domain spectroscopy and ab-initio density functional perturbative theory to accurately predict the terahertz vibrational spectrum of molecules in the crystalline phase. Our calculations show that distinct vibrational modes found in solid-state materials are best described as phonon modes with strong coupling to the intramolecular degrees of freedom.
Hence a computational method taking the periodicity of the crystal lattice as well as intramolecular motion into account is a prerequisite for the correct prediction of vibrational modes in such materials.
Language: | English |
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Year: | 2007 |
Pages: | 275-280 |
ISSN: | 18734448 and 00092614 |
Types: | Journal article |
DOI: | 10.1016/j.cplett.2007.05.112 |
ORCIDs: | Jepsen, Peter Uhd |