Correlation-Driven Dimerization and Topological Gap Opening in Isotropically Strained Graphene

Sandro Sorella, Kazuhiro Seki, Oleg O. Brovko, Tomonori Shirakawa, Shohei Miyakoshi, Seiji Yunoki, and Erio Tosatti
Phys. Rev. Lett. 121, 066402 – Published 8 August 2018
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Abstract

The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as was done so far. We calculate the ground state enthalpy (not just energy) of strained graphene by an accurate off-lattice quantum Monte Carlo correlated ansatz of great variational flexibility. Following undistorted semimetallic graphene at low strain, multideterminant Heitler-London correlations stabilize between 8.5% and 15% strain an insulating Kekulé-like dimerized (DIM) state. Closer to a crystallized resonating-valence bond than to a Peierls state, the DIM state prevails over the competing antiferromagnetic insulating state favored by density-functional calculations which we conduct in parallel. The DIM stressed graphene insulator, whose gap is predicted to grow in excess of 1 eV before failure near 15% strain, is topological in nature, implying under certain conditions 1D metallic interface states lying in the bulk energy gap.

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  • Received 9 May 2018

DOI:https://doi.org/10.1103/PhysRevLett.121.066402

© 2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Sandro Sorella1,2,3, Kazuhiro Seki1,3,4, Oleg O. Brovko5, Tomonori Shirakawa1,3,4,6, Shohei Miyakoshi6, Seiji Yunoki3,4,6, and Erio Tosatti1,2,5

  • 1International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy
  • 2Democritos Simulation Center CNR–IOM Istituto Officina dei Materiali, Via Bonomea 265, 34136 Trieste, Italy
  • 3Computational Materials Science Research Team, RIKEN Center for Computational Science (R-CCS), Hyogo 650-0047, Japan
  • 4Computational Condensed Matter Physics Laboratory, RIKEN Cluster for Pioneering Research (CPR), Saitama 351-0198, Japan
  • 5The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy
  • 6Computational Quantum Matter Research Team, RIKEN, Center for Emergent Matter Science (CEMS), Saitama 351-0198, Japan

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Issue

Vol. 121, Iss. 6 — 10 August 2018

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