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

Physical Review Letters
Sandro SorellaErio Tosatti

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.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Jul 20, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·C LinD M Ceperley
Oct 12, 2004·The Journal of Chemical Physics·Michele CasulaSandro Sorella
Feb 9, 2005·Physical Review Letters·Manuela CapelloErio Tosatti
May 6, 2006·The Journal of Chemical Physics·J PaierJ G Angyán
Jun 24, 2010·The Journal of Chemical Physics·Mariapia MarchiSandro Sorella
Dec 29, 2010·The Journal of Chemical Physics·Sandro Sorella, Luca Capriotti
Jan 15, 2011·Physical Review Letters·C A Marianetti, H G Yevick
Sep 10, 2011·Physical Review Letters·Rupert L Frank, Elliott H Lieb
Oct 4, 2012·Physical Review Letters·Chia-Chen Chang, Richard T Scalettar
Dec 20, 2012·Scientific Reports·Sandro SorellaSeiji Yunoki
Nov 14, 2015·Physical Review Letters·Ho-Kin TangS Adam
Jan 23, 2016·Nanoscale·Chen SiFeng Liu
Jan 21, 2017·Physical Review Letters·Guglielmo Mazzola, Sandro Sorella
May 26, 2017·Reports on Progress in Physics·Gerardo G NaumisHumberto Terrones

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Citations

Jun 5, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yurong RuanJian-Min Zhang
Apr 2, 2019·Physical Review Letters·Feng LiuKatsunori Wakabayashi
Jun 4, 2020·The Journal of Chemical Physics·Kousuke NakanoSandro Sorella
Aug 18, 2020·Journal of Chemical Theory and Computation·Claudio GenoveseSandro Sorella
Mar 31, 2021·Physical Review Letters·Natanael C CostaSandro Sorella

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