Related papers: Localized Wannier function based tight-binding mod…
Topological insulators are immensely investigated for their surface states related properties as these materials can be used for various spintronics, quantum computing, and optoelectronics applications. In this perspective, different…
Besides the chemical constituents, it is the lattice geometry that controls the most important material properties. In many interesting compounds, the arrangement of elements leads to pronounced anisotropies, which reflect into a varying…
Wannier function expansions are well suited for the description of photonic- crystal-based defect structures, but constructing maximally localized Wannier functions by optimizing the phase degree of freedom of the Bloch modes is crucial for…
The boundary modes of topological insulators are protected by the symmetries of the non-trivial bulk electronic states. Unless these symmetries are broken, they can give rise to novel phenomena, such as the quantum spin Hall effect in…
We introduce a minimum tight-binding model with only three parameters extracted from graphene and untwisted bilayer graphene. This model reproduces quantitatively the electronic structure of not only these two systems and bulk graphite near…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Moir\'e materials offer a versatile platform for engineering excitons with unprecedented control, promising next-generation optoelectronic applications. While continuum models are widely used to study moir\'e excitons due to their…
The recent discovery of higher-order topological insulators (TIs) has opened new possibilities in the search for novel topological materials and metamaterials. Second-order TIs have been implemented in two-dimensional (2D) systems…
A model for two-dimensional electronic, photonic, and mechanical metamaterial systems is presented, which has flat one-dimensional zero-mode energy bands and stable localized states of a topological origin confined within twin boundaries,…
Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moir\'e patterns through a relative rotation between two layers. Here we begin a theoretical exploration of…
Despite much theoretical work, developing a comprehensive ab initio model for twisted bilayer graphene (TBG) has proven challenging due to the inherent trade-off between accurately describing the band structure and incorporating the…
The interplay of topology and superconductivity has become a subject of intense research in condensed matter physics for the pursuit of topologically non-trivial forms of superconducting pairing. An intrinsically normal-conducting material…
We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor $\eta$, focusing on the case in which a Hamiltonian…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
We quantify the rigidity of branching microstructures in shape memory alloys undergoing cubic-to-tetragonal transformations in the geometrically linearized theory by making use of Tartar's H-measures. The main result is a…
Topological phases have attracted much interest in recent years. While there are a number of three-dimensional materials exhibiting topological properties, there are relatively few two-dimensional examples aside from the well-known quantum…
The elastic properties of two-component bilayer membranes are studied using a coarse grain model for amphiphilic molecules. The two species of amphiphiles considered here differ only in their length. Molecular Dynamics simulations are…
Antimony (Sb), an element with strong spin-orbit coupling, is predicted to undergo a topological phase transition from a topological semimetal to a topological insulator as its dimensionality approaches the two-dimensional limit, driven by…
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…