相关论文: Structural relaxation and low energy properties of…
We study the stability and electronic structure of magic-angle twisted bilayer graphene on the hexagonal boron nitride (TBG/BN). Full relaxation has been performed for commensurate supercells of the heterostructures with different twist…
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles ($\theta \sim 0.28^0$), a topic of intense recent interest. We use simulations, in which we combine a recently presented semi-empirical potential for…
Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three…
Twisted bilayer graphene exhibits isolated, relatively flat electronic bands near charge neutrality when the interlayer rotation is tuned to specific magic angles. These small misalignments, typically below 1.1{\deg}, result in long-period…
Continuum atomic relaxation models for twisted bilayer graphene involve minimization of the sum of intralayer elastic energy and interlayer adhesion energy. The elastic energy favors a rigid twist i.e. no distortion in the twisted honeycomb…
We present a comprehensive first-principles study of twisted bilayer graphene (tBLG) for a wide range of twist angles, with a focus on structural and electronic properties. By employing density functional theory (DFT) with an optimized…
We combine state-of-the-art large-scale first principles calculations with a low-energy continuum model to describe the nearly flat bands of twisted bilayer graphene at the first magic angle $\theta =1.08^\circ$. We show that the energy…
Twisted bilayer graphene (TBG) exhibits a wide range of intriguing physical properties, such as superconductivity, ferromagnetism, and superlubricity. Depending on the twist angle, periodic moir\'e superlattices form in twisted bilayer…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
It is now well established theoretically and experimentally that a moir\'e pattern, due to a rotation of two atomic layers with respect to each other, creates low-energy flat bands. First discovered in twisted bilayer graphene, these new…
The salient property of the electronic band structure of twisted bilayer graphene (TBG), at the so-called magic angle (MA), is the emergence of flat bands around the charge neutrality point. These bands are associated with the observed…
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals.…
Motivated by recent experiments probing the wavefunctions of magic-angle twisted bilayer graphene (tBLG), we perform large-scale first-principles calculations of tBLG with full atomic relaxation across a wide range of twist angles down to…
We theoretically study the band structure and optical conductivity of twisted bilayer graphene (TBG) near the magic angle considering the effects of lattice relaxation. We show that the optical conductivity spectrum is characterized by a…
Twisted bilayer graphene exhibits electronic properties that are highly correlated with the size and arrangement of moir\'e patterns. While rigid rotation of two layers creates the topology of moir\'e patterns, local rearrangements of the…
The electronic properties of van der Waals (vdW) structures can be substantially modified by the moire superlattice potential, which strongly depends on the twist angle among the compounds. In twisted bilayer graphene (TBG), two low-energy…
We investigate twisted double bilayer graphene (TDBG), a four-layer system composed of two AB-stacked graphene bilayers rotated with respect to each other by a small angle. Our ab initio band structure calculations reveal a considerable…
Twisted bilayer graphene displays many fascinating properties that can be tuned by varying the relative angle (also called twist angle) between its monolayers. As a remarkable feature, both the electronic flat bands and the corresponding…
We theoretically study the lattice relaxation in the twisted bilayer graphene (TBG) and its effect on the electronic band structure. We develop an effective continuum theory to describe the lattice relaxation in general TBGs and obtain the…
We develop a theory for a qualitatively new type of disorder in condensed matter systems arising from local twist-angle fluctuations in two strongly coupled van der Waals monolayers twisted with respect to each other to create a flat band…