Evaluation of Born and local effective charges in unoriented materials from vibrational spectra

Details Evaluation of Born and local effective charges in unoriented materials from vibrational spectra Evaluation of Born and local effective charges in unoriented materials from vibrational spectra

2009-04-21

arxiv.org/abs/0904.3322v2

PHYSICAL REVIEW B 80, 014303 (2009)

Physics

Condensed Matter

Materials Science

9 pages, 1 figure

Scientific paper

10.1103/PhysRevB.80.014303

We present an application of the Lorentz model in which fits to vibrational spectra or a Kramers Kronig analysis are employed along with several useful formalisms to quantify microscopic charge in unoriented (powdered) materials. The conditions under which these techniques can be employed are discussed, and we analyze the vibrational response of a layered transition metal dichalcogenide and its nanoscale analog to illustrate the utility of this approach.

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