Related papers: Structure-Informed Learning of Flat Band 2D Materi…
Although the richness of spatial symmetries has led to a rapidly expanding inventory of possible topological crystalline (TC) phases of electrons, physical realizations have been slow to materialize due to the practical difficulty to…
Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been drawing much attention recently due to their promising applications for next-generation (opt)electronics. This family of 2D materials contains more than 400 members,…
Strain engineering provides a powerful route for tuning the electronic properties of two-dimensional (2D) materials, but exploring the full multidimensional strain space with density functional theory (DFT) is computationally prohibitive…
Elastic topological states have been receiving increased intention in numerous scientific and engineering fields due to their defect-immune nature, resulting in applications of vibration control and information processing. Here, we present…
The crystal structure of a material creates a periodic potential that electrons move through giving rise to the electronic band structure of the material. When two-dimensional materials are stacked, the twist angle between the layers…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
Machine learning models can assist with metamaterials design by approximating computationally expensive simulators or solving inverse design problems. However, past work has usually relied on black box deep neural networks, whose reasoning…
Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
Destructive interference between electron wavefunctions on the two-dimensional (2D) kagome lattice induces an electronic flat band, which could host a variety of interesting many-body quantum states. Key to realize these proposals is to…
In condensed matter physics, the Kagome lattice and its inherent flat bands have attracted considerable attention for their potential to host a variety of exotic physical phenomena. Despite extensive efforts to fabricate thin films of…
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…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
Cellular solids and micro-lattices are a class of lightweight architected materials that have been established for their unique mechanical, thermal, and acoustic properties. It has been shown that by tuning material architecture, a…
Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…
The discovery of two-dimensional (2D) magnetism within atomically thin structures derived from layered crystals has opened up a new realm for exploring magnetic heterostructures. This emerging field provides a foundational platform for…
In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…
Flat-band (FB) materials have emerged as promising platforms for exploring exotic quantum phases. While numerous candidates have recently been identified through spectroscopic techniques such as angle-resolved photoemission spectroscopy,…