Related papers: Density functional theory study on effect of NO an…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
Several models of oxygenated and hydrogenated surfaces of Si quantum wells and Si nanocrystals of variable shapes have been constructed in order to assess curvature effects on energy gaps due to the three Si-suboxides. Si-suboxides in…
We explore the finite bias DC differential conductance of a correlated quantum dot under the influence of an AC field, from the low-temperature Kondo to the finite temperature Coulomb blockade regime. Real-time simulations are performed…
The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the framework…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Spin-orbit coupling (SOC) is pivotal for various fundamental spin-dependent phenomena in solids and their technological applications. In semiconductors, these phenomena have been so far studied in relatively weak electron-electron…
The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the…
Two-dimensional (2D) atom lattices provide model setups for Coulomb correlations inducing competing ground states, partly with topological character. Hexagonal SiC(0001) is an intriguing wide-gap substrate, spectroscopically separated from…
The oxide interface SrTiO3/LaAlO3 supports a 2D electron liquid displaying superconductivity and magnetism, while allowing for a continuous control of the electron density using a gate. Our recent measurements have shown a similar…
The electronic structure of Nickel dichalcogenides, NiS$_2$ and NiSe$_2$, in monolayer form, is studied employing first-principles methods. We assess the importance of band ordering, covalency and Coulomb interactions in the ground state of…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$,…
Fast-responding trap states introduced by NO-annealing are suspected to limit the channel mobility of 4H-SiC MOSFETs, yet their microscopic characterization remains challenging because conventional electrical methods are spatially averaged…
It has been shown that the first C layer on the SiC(0001)(2{\times}2)C surface already exhibits graphene-like electronic structure, with linear pi bands near the Dirac point. Indeed, the (2{\times}2)C reconstruction, with a Si adatom and C…
This research investigates the implication of spin-orbit interaction (SOI) and symmetry on the band topology and spin texture at the (001) surface of BiInO$_3$. Using density functional theory (DFT) and symmetry analysis, the study explores…
We have measured the conductivity of high-mobility (001) Si metal-oxide-semiconductor field effect transistors (MOSFETs) over wide ranges of electron densities n=(1.8-15)x10^11cm^2, temperatures T=30mK-4.2K, and in-plane magnetic fields…
We investigate theoretically the effects of intralayer and interlayer exchange in biased double-layer electron and hole systems, in the absence of a magnetic field. We use a variational Hartree-Fock-like approximation to analyze the effects…
Dispersionless (flat) electronic bands are investigated regarding their conductance properties. Due to "caging" of carriers these bands are usually insulating at partial filling, at least on the non-interacting level. Considering the…
The observation of metallic behavior at the interface between insulating oxides has triggered worldwide efforts to shed light on the physics of these systems and clarify some still open issues, among which the dimensional character of the…
The response to an electric field (DC and AC) of electronic systems in which the Fermi "surface" consists of a number of 3D Weyl points (such as some pyrochlore iridates) exhibits a peculiar combination of characteristics usually associated…