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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 built-in potential is the interfacial potential difference due to electric dipole at the interface of two dissimilar materials. It is of central importance to the understanding of many phenomena in electrochemistry, electrical…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
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 electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local density approximation band-structure Hamiltonian. The Hubbard term is then solved either at the…
When the electronic dispersion in a material is independent of momentum, it gives rise to strongly correlated flat bands, with the single particle energy, quenched. Though the notion of flat bands had been known since long, their…
We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…
We theoretically study electronic states in graded-gap junctions of IV-VI compounds with band inversion. Using a two-band model within the ${\bf k}\cdot{\bf p}$ approximation and assuming that the gap and the gap centre present linear…
We study the effective behavior of heterogeneous energies arising in the modeling of material voids in geometrically linear elastic materials. Specifically, we consider functionals featuring bulk terms depending on the symmetrized gradient…
Surface impedance is an important concept in classical wave systems such as photonic crystals (PCs). For example, the condition of an interface state formation in the interfacial region of two different one-dimensional PCs is simply Z_SL…
The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However, despite decades of study, the inability to separate surface…
The bulk-boundary correspondence, a topic of intensive research interest over the past decades, is one of the quintessential ideas in the physics of topological quantum matter. Nevertheless, it has not been proven in all generality and has…
The bulk-boundary correspondence is an integral feature of topological analysis and the existence of boundary or interface modes offers direct insight into the topological structure of the Bloch wave function. While only the topology of the…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
In the past few years materials with protected gapless surface (edge) states have risen to the central stage of condensed matter physics. Almost all discussions centered around topological insulators and superconductors, which possess full…
Topological phases play a crucial role in the fundamental physics of light-matter interaction and emerging applications of quantum technologies. However, the topological band theory of waveguide QED systems is known to break down, because…
Here we report the evolution of bulk band structure and surface states in rare earth mono-bismuthides with partially filled f shell. Utilizing synchrotron-based photoemission spectroscopy, we determined the three-dimensional bulk band…
The past few years have seen a revived interest in quantum geometrical characterizations of band structures due to the rapid development of topological insulators and semi-metals. Although the metric tensor has been connected to many…