ﻻ يوجد ملخص باللغة العربية
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 (QMC) correlated ansatz of great variational flexibility. Following undistorted semimetallic graphene (SEM) at low strain, multi-determinant Heitler-London correlations stabilize between $simeq$8.5% and $simeq$15% strain an insulating Kekule-like dimerized (DIM) state. Closer to a crystallized resonating-valence bond than to a Peierls state, the DIM state prevails over the competing antiferromagnetic insulating (AFI) state favored by density-functional calculations which we conduct in parallel. The DIM stressed graphene insulator, whose gap is predicted to grow in excess of 1 eV before failure near 15% strain, is topological in nature, implying under certain conditions 1D metallic interface states lying in the bulk energy gap.
Graphene has shown great application potentials as the host material for next generation electronic devices. However, despite its intriguing properties, one of the biggest hurdles for graphene to be useful as an electronic material is its lacking of
The ZrSiS family of compounds hosts various exotic quantum phenomena due to the presence of both topological nonsymmorphic Dirac fermions and nodal-line fermions. In this material family, the LnSbTe (Ln= lanthanide) compounds are particularly interes
We investigate the topological properties of Floquet-engineered twisted bilayer graphene above the magic angle driven by circularly polarized laser pulses. Employing a full Moire-unit-cell tight-binding Hamiltonian based on first-principles electroni
Electric current has been experimentally demonstrated to be able to drive the insulator-to-metal transition (IMT) in VO$_2$. The main mechanisms involved are believed to be the Joule heating effect and the strong electron-correlation effect. These ef
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure of graphene