Related papers: Stacking and Layer dependence of magnetic properti…
Strain, both naturally occurring and deliberately engineered, can have a considerable effect on the structural and electronic properties of 2D and layered materials. Uniaxial or biaxial heterostrain modifies the stacking arrangement of…
Motivated by the recent experiment demonstration of stacking dependent interlayer magnetic interaction [T. Song et al., Nat. Mater. 18, 1298 (2019); T. Li et al., Nat. Mater. 18, 1303 (2019); W. Chen et al., Science 366, 983 (2019)], we…
Controlling the crystal structure is a powerful approach for manipulating the fundamental properties of solids. Unique to two-dimensional (2D) van der Waals materials, the control can be achieved by modifying the stacking order through…
Stacking variations in quasi-2D materials can have an important influence on material properties, such as changing the topology of the band structure. Unfortunately, the weakness of van der Waals interactions makes it difficult to compute…
Recently, two-dimensional (2D) bilayer magnetic systems have been widely studied. Their interlayer magnetic interactions play a vital role in the magnetic properties. In this paper, we theoretically studied the interlayer magnetic…
We identify qualitative trends in the stacking sequence dependence of carrier-carrier interaction phenomena in multilayer graphene. Our theory is based on a new approach which explicitly exhibits the important role in interaction phenomena…
The structures and properties of moire patterns in twisted bilayers of two-dimensional (2D) materials are known to depend sensitively on twist angle, yet their dependence on stacking order remains comparatively underexplored. In this study,…
Benefiting from improved stability due to stronger interlayer van der Waals interactions, few-layer fullerene networks are experimentally more accessible compared to monolayer polymeric C$_{60}$. However, there is a lack of systematic…
Twist between neighboring layers and variation of interlayer distance are two extra ways to control the physical properties of stacked two-dimensional van der Waals materials without alteration of chemical compositions or application of…
We present a detailed study of the ground-state magnetic structure of ultrathin Fe films on the surface of fcc Ir(001). We use the spin-cluster expansion technique in combination with the relativistic disordered local moment scheme to…
The magnetization distribution, its energetic characterization by the interlayer coupling constants and lattice dynamics of (001)-oriented Fe/Pt multilayers are investigated using density functional theory combined with the direct method to…
Iron-based layered systems are of great interest because of their ability to tune effective material parameters such as magnetic anisotropy energy (MAE). The influence of the crystallographic structure of Fe, its thickness, and the presence…
The geometric, electronic and magnetic properties of silicene-related systems present the diversified phenomena through the first-principles calculations. The critical factors, the group-IV monoelements, buckled/planar structures, stacking…
The recent work on stanene as quantum spin Hall insulators made us investigate bilayer stanene using first principle calculations. With an aim of improving and developing new properties, via modulating the stacking order (and angle) of the…
Surface magnetic properties of the pseudomorphic Fe(110) monolayer on a W(110) substrate are investigated from first principles as a function of the substrate thickness (up to eight layers). Analyzing the magnetocrystalline anisotropy…
Magnetic multilayers are a rich class of materials systems with numerous highly tunable physical parameters that determine both their magnetic and electronic properties. Here we present a comprehensive experimental study of a novel system,…
We investigate the interplay between the structural reconstruction and the magnetic properties of Fe doublelayers on Ir (111)-substrate using first-principles calculations based on density functional theory and mapping of the total energies…
(2D) lateral heterostructures (LH) combining Ti$_2$C and Ta$_2$C MXenes were investigated by means of first-principles calculations. Our structural and elastic properties calculations show that the lateral Ti$_2$C/Ta$_2$C heterostructure…
We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop DFT-parametrized interpolation formulae for interlayer adhesion energies…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…