首页   按字顺浏览 期刊浏览 卷期浏览 First-principles study of crystals exhibiting an incommensurate phase transition
First-principles study of crystals exhibiting an incommensurate phase transition

 

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

 

期刊: AIP Conference Proceedings  (AIP Available online 1900)
卷期: Volume 535, issue 1  

页码: 163-172

 

ISSN:0094-243X

 

年代: 1900

 

DOI:10.1063/1.1324453

 

出版商: AIP

 

数据来源: AIP

 

摘要:

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,&ellip;) 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. ©2000 American Institute of Physics.

 

点击下载:  PDF (869KB)



返 回