相关论文: Localized Wannier function based tight-binding mod…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
We develop a general theory for twisted bilayer photonic crystals that takes into account both far-field response and near-field coupling. The theory is based on the framework of a generalized Rayleigh-Schr\"odinger perturbation theory for…
Two-dimensional (2D) moire systems based on twisted bilayer graphene and transition metal dichalcogenides provide a promising platform to investigate emergent phenomena driven by strong electron-electron interactions in partially-filled…
Being dispersionless, flat bands on periodic lattices are solely characterized by their macroscopically degenerate eigenstates: compact localized states (CLSs) in real space and Bloch states in reciprocal space. Based on this property, this…
Wannier functions have widespread utility in condensed matter physics and beyond. Topological physics, on the other hand, has largely involved the related notion of compactly-supported Wannier-type functions, which arise naturally in flat…
Motivated by recent developments in quantum simulation of synthetic dimensions, e.g. in optical lattices of ultracold atoms, we discuss here $d$-dimensional periodic, gapped quantum systems for $d \le 4$, with focus on the topology of the…
Topological materials have attracted considerable experimental and theoretical attention. They exhibit strong spin-orbit coupling both in the band structure (intrinsic) and in the impurity potentials (extrinsic), although the latter is…
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
Two-dimensional (2D) bilayers, twisted to particular angles to display electronic flat bands, are being extensively explored for physics of strongly correlated 2D systems. However, the similar rich physics of one-dimensional (1D) strongly…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…
The recently introduced classification of two-dimensional insulators in terms of topological crystalline invariants has been applied so far to "obstructed" atomic insulators characterized by a mismatch between the centers of the electronic…
The spintronic properties of curved nanostructures derived from two-dimensional topological insulators (2DTI's) are explored theoretically with density functional theory-based (DFT) calculations and tight-binding models. We show that curved…
Nanoscale polymeric thin films are widely used in diverse applications such as energy devices, flexible electronics and biosensors, where a satisfactory mechanical performance is of vital importance to realize their full functionality. It…
Many of the important phases observed in twisted transition metal dichalcogenide homobilayers are driven by short-range interactions, which should be captured by a local tight binding description since no Wannier obstruction exists for…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…
Advances in material fabrication techniques and growth methods have opened up a new chapter for twistronics, in the form of twisted freestanding three-dimensional material membranes. Through first-principles calculations based on density…
Moir\'e patterns made of two-dimensional (2D) materials represent highly tunable electronic Hamiltonians, allowing a wide range of quantum phases to emerge in a single material. Current modeling techniques for moir\'e electrons requires…