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

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Gonze, Xavier [UCL] Rignanese, Gian-Marco [UCL] Caracas, R.

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.

Document type Article de périodique (Journal article) – Synthèse de littérature
Access type Accès restreint
Publication date 2005
Language Anglais
Journal information "Zeitschrift fuer Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials" - Vol. 220, no. 5-6, p. 458-472 (2005)
Peer reviewed yes
Publisher Oldenbourg Verlag (Munich)
issn 0044-2968
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Keywords specific heat ; lattice dynamics ; infra-red spectra ; Raman spectra ; density functional theory ; computational crystallography
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Bibliographic reference Gonze, Xavier ; Rignanese, Gian-Marco ; Caracas, R.. First-principle studies of the lattice dynamics of crystals, and related properties. In: Zeitschrift fuer Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials, Vol. 220, no. 5-6, p. 458-472 (2005)
Permanent URL http://hdl.handle.net/2078.1/39287