First-principle study of materials involved in incommensurate transitions

被引：7

作者：

Caracas, R

Gonze, X

机构：

[1] Carnegie Inst Washington, Geophys Lab, Washington, DC 20015 USA

[2] Univ Catholique Louvain, B-1348 Louvain, Belgium

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2005年 / 220卷 / 5-6期

关键词：

incommensurate structures; density functional theory; first-principles calculations; Raman spectra; dynamical properties; computational crystallography;

D O I：

10.1524/zkri.220.5.511.65064

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

We discuss the applicability of the density functional theory to the study of incommensurate crystals. After a brief introduction to these aperiodic but ordered materials we present several types of ab initio methodologies that are adequate in the context of incommensurate transitions and phases. We also give a survey of the corresponding applications, while providing two case studies: Pb2MgTeO6 and K2SeO4.

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收藏

页码：511 / 520

页数：10

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