Computationally efficient dielectric calculations of molecular crystals

Sundararaman, Ravishankar; Arias, T. A.

doi:10.1063/1.4921942

Title: Computationally efficient dielectric calculations of molecular crystals

Journal Article · Sun Jun 07 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921942· OSTI ID:22415919

Sundararaman, Ravishankar; Arias, T. A. ^[1]

Department of Physics, Cornell University, Ithaca, New York 14853 (United States)

The microscopic dielectric response is a key quantity for electronic materials such as organic semiconductors. Calculations of this response for molecular crystals are currently either expensive or rely on extreme simplifications such as multipole expansions which lack microscopic detail. We present an alternate approach using a microscopic analogue of the Clausius-Mossotti equation, which constructs the dielectric response of a crystal from an eigenvalue decomposition of the dielectric response of individual molecules. This method can potentially be used to examine the effects of defects, disorder, and surfaces on the dielectric properties of molecular solids.

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OSTI ID:: 22415919

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 21; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

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37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DECOMPOSITION
DIELECTRIC MATERIALS
DIELECTRIC PROPERTIES
EIGENVALUES
MOLECULAR CRYSTALS
MOLECULES
ORGANIC SEMICONDUCTORS
POTENTIALS
SOLIDS
SURFACES

Title: Computationally efficient dielectric calculations of molecular crystals

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References (14)

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