Two-Dimensional Materials from Data Filtering and Ab Initio Calculations

S. Lebègue, T. Björkman, M. Klintenberg, R.M. Nieminen, O. Eriksson

Research output: Contribution to journalArticleScientificpeer-review

223 Citations (Scopus)
39 Downloads (Pure)

Abstract

Progress in materials science depends on the ability to discover new materials and to obtain and understand their properties. This has recently become particularly apparent for compounds with reduced dimensionality, which often display unexpected physical and chemical properties, making them very attractive for applications in electronics, graphene being so far the most noteworthy example. Here, we report some previously unknown two-dimensional materials and their electronic structure by data mining among crystal structures listed in the International Crystallographic Structural Database, combined with density-functional-theory calculations. As a result, we propose to explore the synthesis of a large group of two-dimensional materials, with properties suggestive of applications in nanoscale devices, and anticipate further studies of electronic and magnetic phenomena in low-dimensional systems.
Original languageEnglish
Article number031002
Pages (from-to)1-7
JournalPhysical Review X
Volume3
Issue number3
DOIs
Publication statusPublished - 2013
MoE publication typeA1 Journal article-refereed

Keywords

  • Computational Physics
  • Condensed Matter Physics
  • Graphene

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