Related papers: Structure-Informed Learning of Flat Band 2D Materi…

Predicting the properties of a material from the arrangement of its atoms is a fundamental goal in materials science. While machine learning has emerged in recent years as a new paradigm to provide rapid predictions of materials properties,…

While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…

Two-dimensional materials with flat electronic bands are promising for realizing exotic quantum phenomena such as unconventional superconductivity and nontrivial topology, but exploring their vast chemical space remains challenging. Here,…

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…

Topological materials are quantum materials with nontrivial ground-state entanglement that are irremovable so long as certain rules, like invariance under symmetries and the existence of an energy gap, are respected. They showcase…

The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…

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…

Flat band systems are currently under intense investigation in quantum materials, optical lattices, and metamaterials. These efforts are motivated by potential realization of strongly correlated phenomena enabled by frustration-induced flat…

Most common mechanistic models are traditionally presented in mathematical forms to explain a given physical phenomenon. Machine learning algorithms, on the other hand, provide a mechanism to map the input data to output without explicitly…

The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…

Flatband systems form a new class of materials that challenge the conventional wisdom of transport. The intrinsically strong electronic correlations combined with the vanishing kinetic energy scale suggest a sensitive dependence of…

Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…

Manipulation of material properties via precise doping affords enormous tunable phenomena to explore. Recent advance shows that in the atomic and nano scales topological states of dopants play crucial roles in determining their properties.…

Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…

Recent theoretical work has predicted that dislocation patterning induces anisotropic flat bands in the electronic band diagram, which can lead to unusual effects such as unconventional superconductivity. This work develops a…

Flat bands form in a 3D Hopf-linked graphene crystal or a 3D carbon allotrope named Hopfene, which qualitatively differ from bands of only graphenes. This paper discusses carbon-hexagon deformation on the level shift of a flat band via…

Topological electronic flatten bands near or at the Fermi level are a promising avenue towards unconventional superconductivity and correlated insulating states. However, the related experiments are mostly limited to the engineered…

The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…

We study the origin of layer dependence in band structures of two-dimensional materials. We find that the layer dependence, at the density functional theory (DFT) level, is a result of quantum confinement and the non-linearity of the…

2D topological insulators promise novel approaches towards electronic, spintronic, and quantum device applications. This is owing to unique features of their electronic band structure, in which bulk-boundary correspondences enforces the…