Related papers: Assessing The Band Gap Problem By Improving Upon T…
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose…
In this paper, one considers the coupling of a Brinkman model and Stokes equations with jump embedded transmission conditions. In this model, one assumes that the viscosity in the porous region is very small. Then we derive a…
We develop a theory for manipulating the effective band structure of interacting helical edge states realized on the boundary of two-dimensional time-reversal symmetric topological insulators. For sufficiently strong interaction, an…
Reconstructing a radial (1D) quantum potential, V(r), from a few bound-state energies is a long-standing inverse problem because limited spectral data must constrain an entire potential. We present a Laplace-moment reconstruction pipeline…
The evolution of the electronic structure of BiTeI, a layered semiconductor with a van der Waals gap, under compression is studied by employing semilocal and dispersion-corrected density-functional calculations. Comparative analysis of the…
The spectral functions of the one-band half-filled 1D Hubbard chain are calculated using the exchange-correlation potential formalism developed recently. The exchange-correlation potential is adopted from the exact potential derived from…
We have constructed an asymmetric matter-wave beam splitter and a ring potential on an atom chip with Bose-Einstein condensates using radio-frequency dressing. By applying rf-field parallel to the quantization axis in the vicinity of the…
We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified…
The topological mechanics is a perfect tool that can bridge the gap between the quantum and Newtonian physics and mechanics of materials. It requires discrete models of the material with analogies with the topological characteristics of…
We investigate numerically the zero-temperature physics of the one-dimensional Bose-Hubbard model in an incommensurate cosine potential, recently realized in experiments with cold bosons in optical superlattices L. Fallani et al., Phys.…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
Interest in substitutional disordered alloys has recently reemerged with focus on the symmetry-sensitive properties in the alloy such as topological insulation and Rashba effect. A substitutional random alloy manifests a distribution of…
We use temperature-dependent resistivity in small-angle twisted double bilayer graphene to measure bandwidths and gaps of the bands. This electron-hole asymmetric system has one set of non-dispersing bands that splits into two flat bands…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
We propose a generalized gradient approximation (GGA) for the angle- and system-averaged exchange-correlation hole of a many-electron system. This hole, which satisfies known exact constraints, recovers the PBEsol (Perdew-Burke-Ernzerhof…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
Band structure determines the motion of electrons in a solid, giving rise to exotic phenomena when properly engineered. Drawing an analogy between electrons and photons, artificially designed optical lattices indicate the possibility of a…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
In the framework of the band theory, we consider two tight-binding models of insulators. The first one, proposed recently by Taraskin et al, is a translationally invariant system, built out of two independent non-overlapping bands of…