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Coexistence of distinct 3x3 structural distortions in the charge density wave state in NbSe2

AuthorsGuster, Bogdan; Dreher, Paul; Rubio-Verdú, Carmen; Robles, Roberto ; Zaldívar-Fernández, Javier; Choi, Deung-Jang; Pruneda, Miguel ; Ordejón, Pablo ; Silva-Guillén, José Ángel; Pascual, José I.; Ugeda, Miguel M.; Canadell, Enric
Issue Date2018
CitationInternational conference on Novel 2D materials explored via scanning probe microscopy and spectroscopy (2018)
AbstractNbSe2 is a prototypical layered material with a rich electronic phase diagram that includes a charge density wave (CDW) phase transition at low temperatures (TC = 33 K). This CDW phase transition simultaneously triggers a modulation of the electronic density with a quasi-commensurate 3x3 order and an in-plane elastic distortion of the Nb lattice. Despite the CDW state has been intensively studied in this material, not much is yet known about how the atomic rearrangement in the Nb lattice occurs leading to the 3x3 electronic modulation. In this work we address this question by combining density functional theory (DFT) calculations with low-temperature (T = 1 K) scanning tunneling microscopy (STM) imaging. Our DFT calculations show that the 3x3 electronic modulation in NbSe2 can be induced by different structural rearrangements in the Nb plane. These calculated structural phases result very close in energy within few meVs, which makes feasible their coexistence at finite low temperatures. Our STM measurements in bulk and single-layer NbSe2 confirm the coexistence of at least two of the calculated phases. These phases are identified by comparing the experimental STM images with the calculated ones for both empty and occupied states. Lastly, we show that switching between these two CDW phases can be achieved via the bias voltage.
DescriptionResumen del póster presentado a la International conference on: Novel 2D materials explored via scanning probe microscopy & spectroscopy; celebrada en Donostia.San Sebastián (País Vasco, España) del 25 al 29 de junio de 2018.
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