First-principles study of crystals exhibiting an incommensurate phase transition

X. Gonze, R. Caracas, P. Sonnet, F. Detraux, Ph Ghosez, I. Noiret, J. Schamps

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

5 Citations (Scopus)

Abstract

A wide variety of minerals exhibit ordered crystalline phases in which an underlying periodic structure is modulated by small atomic displacements with a wavelength incommensurate with this periodicity. We describe our recent efforts to use state-of-the-art first-principle calculations for the study of the microscopic mechanisms governing the existence of such phases and their transitions. A database containing more than one hundred incommensurate phases, available on the Web, has been constructed, and representative materials (PbO, AuTe2, K2SO4 ···) have been selected for our purpose. The ABINIT software project, thanks to which we can compute and analyze interatomic force constants and lattice instabilities, is described. We present preliminary results for the representative materials, discuss the difficulties that we face, and contrast them with those encountered in the study of ferroelectric materials.

Original languageEnglish
Title of host publicationFundamental Physics of Ferroelectrics 2000
Subtitle of host publicationAspen Center for Physics Winter Workshop
EditorsRonald E. Cohen, Richard A. Mewaldt
PublisherAmerican Institute of Physics Inc.
Pages163-172
Number of pages10
ISBN (Electronic)1563969599
DOIs
Publication statusPublished - 12 Sep 2000
Externally publishedYes
EventAspen Center for Physics Winter Workshop on Fundamental Physics of Ferroelectrics 2000 - Aspen, United States
Duration: 13 Feb 200020 Feb 2000

Publication series

NameAIP Conference Proceedings
Volume535
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceAspen Center for Physics Winter Workshop on Fundamental Physics of Ferroelectrics 2000
Country/TerritoryUnited States
CityAspen
Period13/02/0020/02/00

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