First-principle study of materials involved in incommensurate transitions

✍ Scribed by Caracas, Razvan; Gonze, Xavier

• Book ID: 111678278
• Publisher: Oldenbourg Wissenschaftsverlag
• Year: 2005
• Tongue: English
• Weight: 262 KB
• Volume: 220
• Category: Article
• ISSN: 2194-4946
• DOI: 10.1524/zkri.220.5.511.65064

✦ Synopsis

Abstract

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: Pb~2~MgTeO~6~ and K~2~SeO~4~.