Stacking of charge-density waves in 2H-NbSe₂ bilayers

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{
  "updated": "2025-04-29T07:54:41.286087+00:00", 
  "id": "2653", 
  "revision": 7, 
  "metadata": {
    "license_addendum": null, 
    "_oai": {
      "id": "oai:materialscloud.org:2653"
    }, 
    "status": "published", 
    "mcid": "2025.66", 
    "id": "2653", 
    "doi": "10.24435/materialscloud:8a-7h", 
    "title": "Stacking of charge-density waves in 2H-NbSe\u2082 bilayers", 
    "edited_by": 576, 
    "license": "Creative Commons Attribution 4.0 International", 
    "version": 1, 
    "publication_date": "Apr 29, 2025, 09:54:41", 
    "contributors": [
      {
        "familyname": "Cossu", 
        "affiliations": [
          "School of Physics, Engineering and Technology, University of York, Heslington, York YO10 5DD, England, United Kingdom", 
          "Department of Physics and Institute of Quantum Convergence and Technology, Kangwon National University, Chuncheon 24341, Korea", 
          "Department of Physics, School of Natural and Computing Sciences, University of Aberdeen, Aberdeen AB24 3UE, United Kingdom", 
          "Asia Pacific Center for Theoretical Physics \u2013 Pohang, Gyeongbuk 37673, Korea"
        ], 
        "givennames": "Fabrizio", 
        "email": "fabrizio.cossu@york.ac.uk"
      }, 
      {
        "familyname": "Nafday", 
        "affiliations": [
          "Asia Pacific Center for Theoretical Physics \u2013 Pohang, Gyeongbuk 37673, Korea", 
          "Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, Stockholm SE-10691, Sweden"
        ], 
        "givennames": "Dhani"
      }, 
      {
        "familyname": "Palot\u00e1s", 
        "affiliations": [
          "Institute for Solid State Physics and Optics, HUN-REN Wigner Research Center for Physics, H-1525 Budapest, Hungary", 
          "HUN-REN-SZTE Reaction Kinetics and Surface Chemistry Research Group, University of Szeged, H-6720 Szeged, Hungary"
        ], 
        "givennames": "Kriszti\u00e1n"
      }, 
      {
        "familyname": "Biderang", 
        "affiliations": [
          "Department of Physics, University of Toronto, Toronto, Ontario, M5S 1A7 Canada"
        ], 
        "givennames": "Mehdi"
      }, 
      {
        "familyname": "Kim", 
        "affiliations": [
          "Department of Physics and Institute of Quantum Convergence and Technology, Kangwon National University, Chuncheon 24341, Korea"
        ], 
        "givennames": "Heung-Sik"
      }, 
      {
        "familyname": "Akbari", 
        "affiliations": [
          "Asia Pacific Center for Theoretical Physics \u2013 Pohang, Gyeongbuk 37673, Korea", 
          "Beijing Institute of Mathematical Sciences and Applications (BIMSA), Huairou District, Beijing 101408, China", 
          "Institut f\u00fcr Theoretische Physik III, Ruhr-Universit\u00e4t Bochum, D-44801 Bochum, Germany"
        ], 
        "givennames": "Alireza"
      }, 
      {
        "familyname": "Di Marco", 
        "affiliations": [
          "Asia Pacific Center for Theoretical Physics \u2013 Pohang, Gyeongbuk 37673, Korea", 
          "Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Toru\u0144, Poland", 
          "Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden"
        ], 
        "givennames": "Igor", 
        "email": "igor.dimarco@physics.uu.se"
      }
    ], 
    "references": [
      {
        "doi": "10.1103/PhysRevResearch.6.043111", 
        "citation": "F. Cossu, D. Nafday, K. Palot\u00e1s, M. Biderang, H.-S. Kim, A. Akbari, I. Di Marco, Phys. Rev. Research 6, 043111 (2024)", 
        "type": "Journal reference", 
        "comment": "Paper where the data are presented, discussed and analyzed", 
        "url": "https://doi.org/10.1103/PhysRevResearch.6.043111"
      }
    ], 
    "owner": 1377, 
    "_files": [
      {
        "size": 104064465, 
        "checksum": "md5:59b4ababe0e2c57d227523eb5a2edd6e", 
        "description": "DFT data for the most favorable charge-density waves in the 2H-NbSe2 bilayer", 
        "key": "archive.zip"
      }
    ], 
    "keywords": [
      "H2020", 
      "Marie Curie Fellowship", 
      "DFT", 
      "charge density waves", 
      "stacking order", 
      "transition metal dichalcogenides"
    ], 
    "is_last": true, 
    "conceptrecid": "2652", 
    "description": "We employ ab-initio electronic-structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2\u2062H-NbSe\u2082. We demonstrate that the vertical stacking can give rise to a variety of patterns that may lower the symmetry of the charge-density waves exhibited separately by the two composing 1\u2062H-NbSe\u2082 monolayers. The general tendency to a spontaneous symmetry breaking observed in the ground state and the first excited states is shown to originate from a non-negligible interlayer coupling. Simulated images for scanning tunneling microscopy as well as geometric structure factors show signatures of the different stacking orders. This may not only be useful to reinterpret past experiments on surfaces and thin films, but it may also be exploited to devise ad hoc experiments for the investigation of the stacking order in 2H-NbSe\u2082. We anticipate that our analysis not only applies to the 2H-NbSe\u2082, but is also relevant for thin films and bulk, whose smallest centrosymmetric component is indeed the bilayer. Finally, our results illustrate clearly that the vertical stacking is not only important for 1T structures, as exemplified by the metal-to-insulator transition observed in 1\u2062T-TaS\u2082, but seems to be a general feature of metallic layered transition metal dichalcogenides as well. The dataset includes the fully relaxed atomic positions of the most favorable charge-density waves, as well as the main output files of the electronic structure calculations. Selected files for the charge densities are also included."
  }, 
  "created": "2025-04-28T10:59:58.615397+00:00"
}