Related papers: Electronic structure and minimal models for flat a…
Recently we presented a new band structure for La(2-x)Sr(x)CuO(4) and other high temperature superconductors in which a second narrow band was seen to cross the primary band at the Fermi level. The existence of this second Fermi level band…
First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…
The Fourier transform of the observed magnetic quantum oscillations (MQO) in YBa$_{2}$Cu$_{3}$O$_{6+\delta }$ high-temperature superconductors has a prominent low-frequency peak with two smaller neighbouring peaks. The separation and…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
In this work, we perform ab initio calculations, based on the density functional theory, of the effects on the graphene bilayer when we intercalate carbon atoms between the layers. We use the unit cell of the bilayer to construct larger…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Magnetic van der Waals materials are an important building block to realize spintronic functionalities in heterostructures of two-dimensional (2D) materials. Yet, establishing their magnetic and electronic properties and the…
Charge transfer is a common phenomenon in van der Waals heterostructures with proper work function mismatch, which enables electrostatic gating to control band alignment and interlayer charge distributions. This provides a tunable platform…
Full quantum-mechanical description of electrons moving in 3D structures with unidirectional periodic modulation subject to tilted magnetic fields requires an extensive numerical calculation. To understand magneto-oscillations in such…
We study the electronic and magnetic properties of multilayer quantum dots (MQDs) of graphite in the nearest-neighbor approximation of tight-binding model. We calculate the electronic density of states and orbital susceptibility of the…
First principles density functional calculations within the local spin density approximation (LSDA) and the generalized gradient approximation (GGA) are reported for pyrochlore Cd$_2$Os$_2$O$_7$ and Cd$_{2}$Re$_{2}$O$_7$. The transition…
The existence of a flat band near the Fermi level can be a suitable platform for the emergence of interesting phenomena in condensed matter physics. Recently, NbOCl2 monolayer has been experimentally synthesized [Nature 613 (2023) 53],…
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…
The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the…
We study an electronic structure of CeRhSb$_{1-x}$Sn$_x$ system, which displays quantum critical transition from a Kondo insulator to a non-Fermi liquid at $x=0.13$. We provide ultraviolet photoelectron spectra of valence band obtained at…
We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the…
We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(C$_6$H$_4$S$_2$)$_2$]$^z$ in two oxidation states ($z$$=$$-2$, $-$1) using density-functional theory (DFT) with Fermi-L\"owdin orbital (FLO)…
A new set of lattice-models based on the hexagonal $\sqrt{N}\times\sqrt{N}$ super-cells of the well-known honeycomb lattice with single-hole defect (HL-D-1/2N) are proposed to realize the nontrivial isolated flat-bands. Through performing…
Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d…
We explore the interplay of electron-electron correlations and surface effects in the prototypical correlated insulating material, NiO. In particular, we compute the electronic structure, magnetic properties, and surface energies of the…