Related papers: Structure-Informed Learning of Flat Band 2D Materi…
The notion of an electronic flat band refers to a collectively degenerate set of quantum mechanical eigenstates in periodic solids. The vanishing kinetic energy of flat bands relative to the electron-electron interaction is expected to…
Flat bands - single-particle energy bands - in tight-binding networks have attracted attention due to the presence of macroscopic degeneracies and their extreme sensitivity to perturbations. This makes them natural candidates for emerging…
Flat bands result in a divergent density of states and high sensitivity to interactions in physical systems. While such bands are well known in systems under magnetic fields, their realization and behavior in zero-field settings remain…
Topologically ordered materials may serve as a platform for new quantum technologies such as fault-tolerant quantum computers. To fulfil this promise, efficient and general methods are needed to discover and classify new topological phases…
Iron-based superconductors offer an ideal platform for studying topological superconductivity and Majorana fermions. In this paper, we carry out a comprehensive study of the band topology and topological surface states of a number of…
Flat bands and dispersive Dirac bands are known to coexist in the electronic bands in a two-dimensional kagome lattice. Including the relativistic spin-orbit coupling, such systems often exhibit nontrivial band topology, allowing for…
Designer 2D materials where the constituent layers are not aligned may result in band structures with dispersionless, "flat" bands. Twisted bilayer graphene has been found to show correlated phases as well as superconductivity related to…
The last decade has seen intense research in materials with reduced dimensionality. The low dimensionality leads to interesting electronic behavior due to electronic confinement and reduced screening. The investigations have to a large…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
In recent years, kagome materials have attracted significant attention due to their rich emergent phenomena arising from the quantum interplay of geometry, topology, spin, and correlations. However, in the search for kagome materials, it…
Flat electronic bands are expected to show proportionally enhanced electron correlations, which may generate a plethora of novel quantum phases and unusual low-energy excitations. They are increasingly being pursued in $d$-electron-based…
The interplay between symmetry and topology leads to a rich variety of electronic topological phases, protecting states such as the topological insulators and Dirac semimetals. Previous results, like the Fu-Kane parity criterion for…
Ferroelectricity, band topology, and superconductivity are respectively local, global, and macroscopic properties of quantum materials, and understanding their mutual couplings offers unique opportunities for exploring rich physics and…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and…
Though several theoretical models have been proposed to design electronic flat-bands, the definite experimental realization in two-dimensional atomic crystal is still lacking. Here we propose a novel and realistic flat-band model based on…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
Many-body effects in condensed matter yield novel quantum states when the electronic density of states is enhanced. A vivid example is flat bands, which suppress kinetic energy and let interactions dominate, when they are filled with an…
Structural damage detection using non-contact sensing remains a challenging problem in structural health monitoring. This study presents a data-driven framework based on Dynamic Mode Decomposition (DMD) for extracting structural dynamics…