Related papers: Localized Wannier function based tight-binding mod…
Topological materials are typically characterized by gapless boundary states originated from nontrivial bulk band topology, known as topological bulk-boundary correspondence. Recently, this fundamental concept has been generalized in…
Twisted bilayer graphene (TBLG) has emerged as an important platform for studying correlated phenomena, including unconventional superconductivity, in two-dimensional systems. The complexity of the atomic-scale structures in TBLG has made…
Correlated insulators and superconductivity have been observed in "magic-angle" twisted bilayer graphene, when the nearly flat bands close to neutrality are partially filled. While a momentum-space continuum model accurately describes these…
When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf \lambda)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bf\lambda$,…
Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
The newly realized twisted graphene systems such as twisted bilayer graphene (TBG), twisted double bilayer graphene (TDBG), and twisted trilayer graphene (TTG) have attracted widespread theoretical attention. Therefore, a simple and…
The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…
Interplay of crystal symmetry, strong spin$-$orbit coupling (SOC), and many-body interactions in low dimensional materials provides a fertile ground for the discovery of unconventional electronic and magnetic properties and versatile…
We present a theoretical treatment of overdamped Brownian motion on a multidimensional tilted periodic potential that is analogous to the tight-binding model of quantum mechanics. In our approach we expand the continuous Smoluchowski…
The hallmark of a time-reversal symmetry protected topologically insulating state of matter in two-dimensions (2D) is the existence of chiral edge modes propagating along the perimeter of the system. To date, evidence for such electronic…
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these…
Half-metallicity in materials has been a subject of extensive research due to its potential for applications in spintronics. Ferromagnetic manganites have been seen as a good candidate, and aside from a small minority-spin pocket observed…
Theoretical quest of flat-band tight-binding models usually relies on lattice structures on which electrons reside. Typical examples of candidate lattice structures include the Lieb-type lattices and the line graphs. Meanwhile, there can be…
Second-order topological insulators can be characterized by their bulk polarization, which is believed to be intrinsically connected to the center of the Wannier function. In this study, we demonstrate the existence of second-order…
Topological materials exhibit protected edge modes that have been proposed for applications in for example spintronics and quantum computation. While a number of such systems exist, it would be desirable to be able to test theoretical…
We investigate the structure and electronic spectra properties of two-dimensional amorphous bismuthene structures and show that these systems are topological insulators. We employ realistic modeling of amorphous geometries together with…
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
Magic-angle twisted bilayer graphene exhibits a panoply of many-body phenomena that are intimately tied to the appearance of narrow and well-isolated electronic bands. The microscopic ingredients that are responsible for the complex…