First-principle study of materials involved in incommensurate transitions

Abstract

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: Pb2MgTeO6 and K2SeO4.