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We report a determinant quantum Monte Carlo study of a two-band model, inspired by infinite-layer nickelates, focusing on the influence of interlayer hybridization between $3d_{x^2-y^2}$ orbitals derived from Ni (or Ni and O) in one layer…
It is well-known that the formation of discrete electron levels strongly influences the pairing in metallic nanograins. Here we focus on another effect of quantum confinement in superconducting grains that was not studied previously, i.e.,…
We calculate the spatial entanglement between two electrons trapped in a nanostructure for a broad class of confinement potentials, including single and double quantum dots, and core-shell quantum dot structures. By using a parametrized…
Stone-Wales (SW) defects are favorably existed in graphenelike materials with honeycomb lattice structure and potentially employed to change the electronic properties in band engineering. In this paper, we investigate structural and…
Effects of the band structure on the symmetry of superconducting (SC) states are studied. For a square lattice system with a nearest-neighbor attractive interaction, SC states with various symmetries are found by changing the band…
We have studied theoretically the effect of a tuneable lateral confinement on two-dimensional hole systems realised in III-V semiconductor heterostructures. Based on the 4x4 Luttinger description of the valence band, we have calculated…
Magnetoelectric coupling in insulating multiferroic materials is invaluable for both fundamental research and multifunctional device applications. However, material realization remains a significant challenge. We employ first-principles…
In order to analytically capture and identify peculiarities in the electronic structure of silicene, Weaire-Thorpe(WT) model, a standard model for treating three-dimensional (3D) silicon, is applied to silicene with the buckled 2D…
In recent years, there has been a growing interest in flatband systems which exhibit macroscopic degeneracies. These systems offer a valuable mathematical framework for the extreme sensitivity to perturbations and interactions. This…
Rotationally invariant combinations of the Brillouin zone-center Bloch functions are used as basis function to express in cylindrical coordinates the valence-band and Kane envelope-function Hamiltonians for wurtzite and zinc-blende…
In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…
Synthetic dimensions provide a powerful tool that uses comparatively simple structures to probe high-dimensional topological physics, in which edge states emerging at lattice boundaries are of great importance. However, the demonstration of…
A theoretical model for excitons confined in layered metal halide perovskites is presented. The model accounts for polaronic effects, dielectric and quantum confinement by means of effective mass theory, image charges and Haken potentials.…
When monolayer graphene is crystallographically aligned to hexagonal boron nitride (BN), a moir\'e superlattice is formed, producing characteristic satellite Dirac peaks in the electronic band structure. Aligning a second BN layer to…
In Mott materials strong electron correlation yields a spectrum of complex electronic structures. Recent synthesis advancements open realistic opportunities for harnessing Mott physics to design transformative devices. However, a major…
Moir\'{e} superlattices (MSLs) in van der Waals (vdW) heterostructures have demonstrated their incredible power in driving emergent electronic phenomena, some of which are reminiscent of those usually only observed in bulk strongly…
Proximity effects in two-dimensional (2D) van der Waals heterostructures offer controllable ways to tailor the electronic band structure of adjacent materials. Exchange proximity in particular is important for making materials magnetic…
The topic of superconductivity in strongly disordered materials has attracted a significant attention. In particular vivid debates are related to the subject of intrinsic spatial inhomogeneity responsible for non-BCS relation between the…
Bandstructure effects in the electronic transport of strongly quantized silicon nanowire field-effect-transistors (FET) in various transport orientations are examined. A 10-band sp3d5s* semi-empirical atomistic tight-binding model coupled…
A simulation framework that couples atomistic electronic structures to Boltzmann transport formalism is developed and applied to calculate the transport characteristics of thin silicon nanowires (NWs) up to 12nm in diameter. The…