Related papers: Stacking-configuration-enriched essential properti…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
Van der Waals heteroepitaxy allows deterministic control over lattice mismatch or azimuthal orientation between atomic layers to produce long wavelength superlattices. The resulting electronic phases depend critically on the superlattice…
Symmetry plays a key role in materials hosting Dirac electrons and underpins our ability to completely flatten the Dirac cone through the tuning of physical parameters such as twisting in van der Waals heterostructures. The emergent…
Aiming to clarify the mechanisms governing the interlayer magnetic coupling, we have investigated the stacking energy and interlayer magnetism of bilayer CrBr$_3$ systemically. The magnetic ground states of bilayer CrBr$_3$ with different…
Encapsulation protects functional layers, ensuring structural stability and improving the quality of assembled van der Waals heterostructures. Here, we develop a model that describes lattice relaxation in twisted bilayers accounting for…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
The electronic excitations of bilayer graphene (BLG) under a magnetic field are investigated with the use of the Peierls tight-binding model in conjunction with random-phase approximation (RPA). The interlayer atomic interactions,…
Rotated graphene multilayers form a new class of graphene related systems with electronic properties that drastically depend on the rotation angles. It has been shown that bilayers behave like two isolated graphene planes for large rotation…
The formation of a superstructure - with a related Moir\'e pattern - plays a crucial role in the extraordinary optical and electronic properties of twisted bilayer graphene, including the recently observed unconventional superconductivity.…
Using mean-field theory, we determine the electronic phase diagram of undoped AB-stacked bilayer graphene in the presence of a transverse electric field. In addition to multiple competing electronic instabilities characterized by excitonic…
Iridate heterostructures are gaining interest as their magnetic properties are much more sensitive to structural distortion compared to pure spin systems due to spin-orbital entanglement induced by strong spin-orbit coupling. While bulk…
Spontaneous symmetry-breaking, where the ground state of a system has lower symmetry than the underlying Hamiltonian, is ubiquitous in physics. It leads to multiply-degenerate ground states, each with a different "broken" symmetry labeled…
We consider the electronic structure of a slightly twisted graphene bilayer and show the coexistence of van Hove singularities (VHSs) and superlattice Dirac points in a continuum approximation. The graphene-on-graphene moir\'e pattern gives…
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…
The possibility of triggering correlated phenomena by placing a singularity of the density of states near the Fermi energy remains an intriguing avenue towards engineering the properties of quantum materials. Twisted bilayer graphene is a…
The ongoing efforts to optimize Li-ion batteries led to the interest in intercalation of nanoscale layered compounds, including bilayer graphene. Its lithium intercalation has been demonstrated recently but the mechanisms underpinning the…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
Stacking order plays a crucial role in determining the crystal symmetry and has significant impacts on electronic, optical, magnetic, and topological properties. Electron-phonon coupling, which is central to a wide range of intriguing…
Direct, tunable coupling between individually assembled graphene layers is a next step towards designer two-dimensional (2D) crystal systems, with relevance for fundamental studies and technological applications. Here we describe the…
We predict the stabilities of \alpha-graphynes and their boron nitride analogues(\alpha-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. Based on first-principles plane wave method, we investigated…