Related papers: Recent Progress of the Computational 2D Materials …
Low-dimensional materials have attractive properties that drive intense efforts for novel materials discovery. However, experiments are tedious for systematic discovery, and present computational methods are often tuned to two-dimensional…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…
Current research on three-dimensional metamaterial has largely focused on conventional strut, plate, and shell-based lattice designs. Although these designs offer several advantages, they possess inherent limitations that can restrict their…
Two-dimensional (2D) materials have emerged as a versatile and powerful platform for quantum technologies, offering atomic-scale control, strong quantum confinement, and seamless integration into heterogeneous device architectures. Their…
The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow…
Common two-dimensional (2D) materials have a layered 3D structure with covalently bonded, atomically thin layers held together by weak van der Waals forces. However, in a recent transmission electron microscopy experiment, atomically thin…
The depletion of energy sources, worsening environmental issues, and the quantum limitations of integrated circuits for information storage in the post-Moore era, are pressing global concerns. Fortunately, two-dimensional (2D) Janus…
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…
We use a data-driven approach to study the magnetic and thermodynamic properties of van der Waals (vdW) layered materials. We investigate monolayers of the form A$_2$B$_2$X$_6$, based on the known material Cr$_2$Ge$_2$Te$_6$, using density…
Regression machine learning is widely applied to predict various materials. However, insufficient materials data usually leads to a poor performance. Here, we develop a new voting data-driven method that could generally improve the…
The successful exfoliation of graphene from graphite has brought significant attention to predicting new two-dimensional (2D) materials that can be realized experimentally. As a consequence, first-principles studies of novel 2D materials…
Two-dimensional (2D) graphene-like layered semiconductors provide a new platform for materials research because of their unique mechanical, electronic and optical attributes. Their in-plane covalent bonding and dangling-bond-free surface…
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…
This perspective overviews the family of two-dimensional (2D) materials, which have attracted significant attention due to their properties and potential applications, and discusses how novel 2D materials including van der Waals (vdW) and…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
Two-dimensional (2D) layered materials offer intriguing possibilities for novel physics and applications. Before any attempt at exploring the materials space in a systematic fashion, or combining insights from theory, computation and…
Two-dimensional materials are a class of atomically thin materials with assorted electronic and quantum properties. Accurate identification of layer thickness, especially for a single monolayer, is crucial for their characterization. This…
We have performed a computational screening of topological two-dimensional (2D) materials from the Computational 2D Materials Database (C2DB) employing density functional theory. A full \textit{ab initio} scheme for calculating hybrid…
In view of their immensely intriguing properties, two dimensional materials are being intensely researched in search of novel phenomena and diverse application interests, however, studies on the realization of nanocomposites in the…