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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.

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2196-7105
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First-principle studies of the lattice dynamics of crystals, and related properties

Xavier Gonze / Gian-Marco Rignanese / Razvan Caracas
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.220.5.458.65077

Abstract

The crystal lattice is never rigid. Due to temperature, external fields or pressure, the nuclei vibrate, the lattice distorts, and instabilities can induce phase transitions. We review the basic concepts of density-functional perturbation theory, a computational method especially suited to determine from first-principles the microscopic parameters governing such behaviour. Then, we present the additional formalism leading to the following properties of minerals: the infra-red and Raman spectra; the prediction of (meta)stability or instability of a crystalline phase, based on the phonon spectrum; the computation of thermodynamics quantities like the free energy, entropy, specific heat; the atomic temperature factors. For each property, examples are given. When appropriate, we mention the computation of related properties, like dielectric tensor and Born effective charges that are needed to get infra-red spectra. Finally, we discuss briefly, on one hand, other applications of the density-functional perturbation theory, and, on the other hand, an alternative technique, the finite-difference computation of dynamical matrices.

About the article

Received: July 19, 2004

Accepted: October 13, 2004

Published Online: 2009-09-25

Published in Print: 2005-05-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.220.5.458.65077. Export Citation

Citing Articles

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[1]
S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze
The Journal of Chemical Physics, 2015, Volume 143, Number 10, Page 102813
[2]
Raouf Beddiaf, Yassin Djaballah, and Hichem Bouderba
International Journal of Applied Physics and Mathematics, 2015, Volume 5, Number 3, Page 227
[3]
Razvan Caracas and Russell J. Hemley
The Journal of Chemical Physics, 2015, Volume 142, Number 13, Page 134501
[4]
Vojtěch Vlček, Helen R. Eisenberg, Gerd Steinle-Neumann, Leeor Kronik, and Roi Baer
The Journal of Chemical Physics, 2015, Volume 142, Number 3, Page 034107
[5]
Chenliang Li, Chaoying Wang, Decai Ma, and Baolai Wang
Materials Research Express, 2014, Volume 1, Number 3, Page 036301
[6]
Caroline Avril, Valérie Malavergne, Razvan Caracas, Brigitte Zanda, Bruno Reynard, Emeline Charon, Ema Bobocioiu, Fabrice Brunet, Stephan Borensztajn, Sylvain Pont, Martine Tarrida, and François Guyot
Meteoritics & Planetary Science, 2013, Volume 48, Number 8, Page 1415
[7]
G. Montagnac, R. Caracas, E. Bobocioiu, F. Vittoz, and B. Reynard
Carbon, 2013, Volume 54, Page 68
[8]
G. Parakhonskiy, V. Vtech, N. Dubrovinskaia, R. Caracas, and L. Dubrovinsky
Solid State Communications, 2013, Volume 154, Page 34
[9]
Elodie Amiguet, Bruno Reynard, Razvan Caracas, Bertrand Van de Moortèle, Nadège Hilairet, and Yanbin Wang
Earth and Planetary Science Letters, 2012, Volume 345-348, Page 142
[10]
Gunther Jegert, Dan Popescu, Paolo Lugli, Martin Johannes Häufel, Wenke Weinreich, and Alfred Kersch
Physical Review B, 2012, Volume 85, Number 4
[11]
R. Caracas and T. Boffa Ballaran
Physics of the Earth and Planetary Interiors, 2010, Volume 181, Number 1-2, Page 21
[12]
V.L. Chevrier, J.W. Zwanziger, and J.R. Dahn
Journal of Alloys and Compounds, 2010, Volume 496, Number 1-2, Page 25
[13]
Razvan Caracas and Russell J. Hemley
Chemical Physics Letters, 2007, Volume 442, Number 1-3, Page 65
[14]
Bruno Reynard and Razvan Caracas
Chemical Geology, 2009, Volume 262, Number 3-4, Page 159
[15]
Brent Fultz
Progress in Materials Science, 2010, Volume 55, Number 4, Page 247
[16]
Xavier Gonze
Zeitschrift für Kristallographie, 2005, Volume 220, Number 5/6/2005
[17]
X. Gonze, P. Boulanger, and M. Côté
Annalen der Physik, 2011, Volume 523, Number 1-2, Page 168
[18]
Natalia Dubrovinskaia, Leonid Dubrovinsky, Razvan Caracas, and Michael Hanfland
Applied Physics Letters, 2010, Volume 97, Number 25, Page 251903
[19]
Evgeniya Zarechnaya, Natalia Dubrovinskaia, Razvan Caracas, Marco Merlini, Michael Hanfland, Yaroslav Filinchuk, Dmitry Chernyshov, Vladimir Dmitriev, and Leonid Dubrovinsky
Physical Review B, 2010, Volume 82, Number 18
[20]
Razvan Caracas, David Mainprice, and Christine Thomas
Geophysical Research Letters, 2010, Volume 37, Number 13, Page n/a
[21]
Razvan Caracas
Physical Review Letters, 2008, Volume 101, Number 8
[22]
Christophe Audouze, François Jollet, Marc Torrent, and Xavier Gonze
Physical Review B, 2008, Volume 78, Number 3
[23]
Christophe Audouze, François Jollet, Marc Torrent, and Xavier Gonze
Physical Review B, 2006, Volume 73, Number 23
[24]
Zhongwu Wang, Yusheng Zhao, Chang-sheng Zha, Qing Xue, Robert T. Downs, Ren-Guan Duan, Razvan Caracas, and Xiaozhou Liao
Advanced Materials, 2008, Volume 20, Number 17, Page 3303
[25]
Razvan Caracas
The Journal of Chemical Physics, 2007, Volume 127, Number 14, Page 144510
[26]
Razvan Caracas and R. E. Cohen
Applied Physics Letters, 2007, Volume 91, Number 9, Page 092902
[27]
Razvan Caracas and Ronald E. Cohen
Geophysical Research Letters, 2006, Volume 33, Number 12

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