Three-dimensional metallic and two-dimensional insulating behavior in octahedral tantalum dichalcogenides

Pierre Darancet, Andrew J. Millis, Chris A. Marianetti

Research output: Contribution to journalArticlepeer-review

96 Scopus citations


Using density functional theory with added on-site interactions, we study the electronic structure of bulk, monolayer, and bilayer of the layered transition-metal dichalcogenide 1T-TaS2. We show that a two-dimensional spin-12 Mott phase exists for the monolayer in the charge density wave (CDW) state and that such a phase is systematically destroyed by packing of the distorted layers leading to a one-dimensional metal for bulk, CDW-distorted TaS2. The latter finding is in contrast with previous dynamical mean-field theory predictions - we explain the disagreement by the weak effective interaction felt by the electrons in the CDW state. Experimental observations of insulating behavior may arise from disorder due to stacking faults.

Original languageEnglish (US)
Article number045134
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number4
StatePublished - Jul 25 2014
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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