Year: 2012
Type: article
Abstract: Atomistic model calculations are now an established approach for the studies of structure-property relations.While for inorganic compounds, density functional theory-based calculations dominate, computationally more efficient "force field" models continue to maintain to play an important role as they allow to follow the trajectory of millions of atoms as a function of time.In this contribution, I will summarize some recent studies which represent the current state-of-the-art of investigations of structure-property relations of crystals with atomistic models.The emphasis will place on explaining how atomistic model calculations complement more traditional crystallographic investigations, and to compare advantages and limitations of various approaches.
Author: B. Winkler
Institutions: Goethe University Frankfurt, University of Nottingham
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4246627839