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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Boldyreva, Elena V. / Friese, Karen / Huppertz, Hubert / Jahn, Sandro / Tiekink, E. R. T.

IMPACT FACTOR 2017: 1.263
5-year IMPACT FACTOR: 2.057

CiteScore 2017: 2.65

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Volume 229, Issue 2


Density functional theory based calculations for high pressure research

Björn Winkler / Victor Milman
Published Online: 2014-01-09 | DOI: https://doi.org/10.1515/zkri-2013-1650


Density functional theory based calculations are commonly employed to complement experimental high pressure research. Here, a brief overview of the underlying theory and available codes is provided, followed by some applications. The influence of the choice of the exchange-correlation functional on predicted structural parameters and physical properties is discussed.

Keywords: Density functional theory; Exchange-correlation functional; High pressure; Elastic coefficients; Phase transitions; Lattice dynamics

About the article

Received: 2013-04-25

Accepted: 2013-07-29

Published Online: 2014-01-09

Published in Print: 2014-03-01

Citation Information: Zeitschrift für Kristallographie – Crystalline Materials, Volume 229, Issue 2, Pages 112–122, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1515/zkri-2013-1650.

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© 2014 by Walter de Gruyter Berlin Boston. This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. BY-NC-ND 4.0

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