First principles description of Charge Density Waves in single-layer TiSe<sub>2</sub> and TiTe<sub>2</sub>.

ORAL

Abstract

We present some of our recent work on the understanding of the appearance of Charge Density Waves (CDW) in single-layer 2D transition metal dichalcogenides by means of first principles electronic structure calculations. This is done in connection with recent experimental studies that have been able to demonstrate the presence of CDS in several 2D single-layer materials like TiSe2 and TiTe2. The evolution of the CDW with external electrostatic doping, which has been achieved experimentally using field effect transistor setups, will be analyzed for the case of TiSe2 [1]. For TiTe2, we focus on the recently observed CDW in the single layer, which is not present in the bulk material [2].
[1] B. Guster, M. Pruneda, E. Canadell, P. Ordejón, 2D Mater. 5 (2018) 025024
[2] B. Guster, E. Canadell, R. Robles, M. Pruneda, P. Ordejón, submitted.

*Work supported by European Union H2020-EINFRA-5-2015 MaX Center of Excellence (Grant No.824143) and Spanish MINECO (Grant No. FIS2015-64886-C5-3-P). ICN2 is funded by the Severo Ochoa Centers of Excellence Program under Grant SEV-2013-0295 and the CERCA Program/Generalitat de Catalunya. Funding from Generalitat de Catalunya (Grant 2017SGR1506) is also acknowledged.

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Presenters

  • Bogdan Guster

    • Catalan Institute of Nanoscience and Nanotechnology

Authors

  • Bogdan Guster

    • Catalan Institute of Nanoscience and Nanotechnology

  • Roberto Robles

    • Catalan Institute of Nanoscience and Nanotechnology

  • Miguel Pruneda

    • Theory & Simulation Group, Institut Catala de Nanociencia i Nanotecnologia
    • Catalan Institute of Nanoscience and Nanotechnology

  • Enric Canadell

    • ICMAB-CSIC

  • Pablo Ordejon

    • Catalan Institute of Nanoscience and Nanotechnology