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The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
Anisotropy in crystals plays a pivotal role in many technological applications. For example, anisotropic electronic and thermal transport are thought to be beneficial for thermoelectric applications, while anisotropic mechanical properties…
This paper develops a geometrical model of dislocations and disclinations in single crystals at the mesoscopic scale. In the continuation of previous work the distribution theory is used to represent concentrated effects in the defect lines…
We present a new definition of defects which is based on a Riemannian formulation of incompatible elasticity. Defects are viewed as local deviations of the material's reference metric field, $\bar{\mathfrak{g}}$, from a Euclidian metric.…
Crystal symmetry of two-dimensional (2D) materials plays an important role in their electronic and optical properties. Engineering symmetry in 2D materials has recently emerged as a promising way to achieve novel properties and functions.…
Understanding lattice deformations is crucial in determining the properties of nanomaterials, which can become more prominent in future applications ranging from energy harvesting to electronic devices. However, it remains challenging to…
In recent years, two-dimensional twisted systems have gained increasing attention. However, the calculation of electronic structures in twisted material has remained a challenge. To address this, we have developed a general computational…
Convergent beam electron diffraction (CBED) performed on two-dimensional (2D) materials recently emerged as a powerful tool to study structural and stacking defects, adsorbates, atomic 3D displacements in the layers, and the interlayer…
Twisted two-dimensional (2D) layered materials exhibit many novel and unique phenomena, such as insulation and superconductivity transition, and superlubricity. However, the effect of twisting on these phenomena remains unclear. A key…
The mechanical properties of crystals on curved substrates mix elastic, geometric and topological degrees of freedom. In order to elucidate the properties of such crystals we formulate the low-energy effective action that combines metric…
A large number of novel two-dimensional (2D) materials are constantly discovered and deposed into the databases. Consolidate implementation of machine learning algorithms and density functional theory (DFT) based predictions have allowed…
The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…
Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery. Here we show that a crystal diffusion variational autoencoder (CDVAE) is capable of…
Nanophotonic devices with moir\'e superlattice is currently attracting broad interest due to the unique periodicity and high efficiency control of photons. Till now, experimental investigations mainly focus on the single layer device, i.e.,…
Studying shape changing thick surfaces induced by differential growth helps us understand morphogenesis in biology and offers opportunities for device design. While ideal 2D differential growth maps have been well studied for both isotropic…
One of the fascinating properties of the new families of two-dimensional crystals is their high stretchability and the possibility to use external strain to manipulate, in a controlled manner, their optical and electronic properties. Strain…
A major theoretical challenge of studying twisted transition metal dichalcogenide (TMD) bilayers is that the unit cell of such structures is very large and therefore difficult to address using first-principles methods. However, twisted TMD…
The elastic response of the crystalline sheet to the stretching deformation in the form of wrinkles has been extensively investigated. In this work, we extend this fundamental scientific question to the plastic regime by exploring the…
The study of graphene, since its discovery around 2004, is possibly the largest and fastest growing field of research in material science, because of its exotic mechanical, thermal, electronic, optical and chemical properties. The studies…
Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…