Systematic prediction of crystal structures.

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Winkler, B., Pickard, C. J., Milman, V. and Thimm, G. (2001) Systematic prediction of crystal structures. Chemical Physics Letters, 337 (1-3). pp. 36-42. DOI 10.1016/s0009-2614(01)00126-9.

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Abstract

A generally applicable and systematic prediction of crystal structures and their properties has been an important goal of crystallography and materials science. Here we present such a general and systematic approach. This approach is based on a combination of graph theory with quantum mechanics. As an application, structures, properties and relative stabilities of small hypothetical carbon polymorphs with up to six atoms per unit cell are presented. (C) 2001 Elsevier Science B.V. All rights reserved.

Document Type: Article
Keywords: total-energy calculations molecular-dynamics carbon sp(2) pseudopotentials fullerenes exchange phase
Research affiliation: Kiel University
Refereed: No
Date Deposited: 02 Feb 2012 07:33
Last Modified: 23 Sep 2019 22:10
URI: https://oceanrep.geomar.de/id/eprint/16333

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