Related papers: Localized Wannier function based tight-binding mod…
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and…
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this…
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
In this work, we construct a Wannier tight-binding model for TaS$_2$ under a superlattice potential modulation, based on the Joint Automated Repository for Various Integrated Simulations database established by the U.S. National Institute…
Bismuth telluride (Bi2Te3) and its alloys are the best bulk thermoelectric materials known today. The stacked quasi-two-dimensional (2D) layers of Bi2Te3 were also identified as topological insulators. In this paper we describe a method for…
We explore band structures of one-dimensional open systems described by periodic non-Hermitian operators, based on continuum models and tight-binding models. We show that imaginary scalar potentials do not open band gaps but instead lead to…
The defining feature of topological insulators is that their valence states are not continuously deformable to a suitably defined atomic limit without breaking the symmetry or closing the energy gap. When the atomic limit is given by…
This review work addresses the recent advances in solving more comprehensive Hamiltonians. The generalized tight-binding model is developed to investigate the feature-rich quantization phenomena in emergent 2D materials. The mutli-orbital…
Surface states of three-dimensional topological insulators exhibit the phenomenon of spin-momentum locking, whereby the orientation of an electron spin is determined by its momentum. Probing the spin texture of these states is of critical…
Recently, the quantum spin-Hall edge channels of two-dimensional colloidal nanocrystals of the topological insulator Bi$_2$Se$_3$ were observed directly. Motivated by this development, we reconsider the four-band effective model which has…
Band engineering in twisted bilayers of the five generic two-dimensional Bravais networks is demonstrated. We first derive symmetry-based constraints on the interlayer coupling, which helps us to predict and understand the shape of the…
The generalized tight-binding model, being based on the spin-dependent sublattices, is developed to explore the magnetic quantization of monolayer bismuthene. The sp$^{3}$ orbital hybridizations, site energies, nearest and next-nearest…
Two-dimensional topological materials (TMs) have a variety of properties that make them attractive for applications including spintronics and quantum computation. However, there are only a few such experimentally known materials. To help…
By using first-principles plane wave calculations, we systematically study the electronic properties of the thin film of antimony in (111) orientation. Considering the spin-orbit interaction, for stoichiometric surface, the topological…
We report on our study of the electron interaction effects in topological two-dimensional (2D) materials placed in a quantizing magnetic field. Taking our cue from a recent experimental report, we consider a particular case of bismuthene…
Twistronics, the manipulation of Moir\'e superlattices via the twisting of two layers of two-dimensional (2D) materials to control diverse and nontrivial properties, has recently revolutionized the condensed matter and materials physics.…
Recent progress in the field of topological states of matter(1,2) has largely been initiated by the discovery of bismuth and antimony chalcogenide bulk topological insulators (TIs)(3-6), followed by closely related ternary compounds(7-16)…
Thin Bi films are interesting candidates for spintronic applications due to a large spin-orbit splitting that, combined with the loss of inversion symmetry at the surface, results in a band structure that is not spin-degenerate. In recent…