Related papers: Density functional theory study on effect of NO an…
Perovskite oxides containing transition metals are promising materials in a wide range of electronic and electrochemical applications. However, neither their work function values nor an understanding of their work function physics have been…
We study variable range hopping in the quantum Hall effect regime in the presence of a metallic gate parallel to the plane of a two-dimensional electron gas. Screening of the Coulomb interaction by the gate causes the partial ``filling'' of…
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…
We investigated the effect due to perpendicular magnetic field on quantum wires where spin-orbit interaction (SOI) of electrons is not neglected. Based on the calculated energy dispersion, the nonlinear ballistic conductance ($G$) and…
Ionic Coulomb blockade in nanopores is a phenomenon that shares some similarities but also differences with its electronic counterpart. Here, we investigate extensively this phenomenon using all-atom molecular dynamics of ionic transport…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
Principal structural defects in graphene layers, synthesized on a carbon-terminated face, i.e. the SiC(000) face of a 4H-SiC substrate, are investigated using microscopic methods. Results of high-resolution transmission electron microscopy…
Coulomb interaction might have important effects on the physical observables in topological semimetals with vanishing density of states at the band touching due to the weak screening. In this work, we show that Kohn's theorem is not…
We study the phase diagram of a model quantum spin Hall system as a function of band inversion and band-coupling strength, demonstrating that when band hybridization is weak, an interaction-induced nematic insulator state emerges over a…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
We explore the effect of steric interaction on the ionic density distribution near a charged hard wall. For weakly charged walls, small particles, and monovalent ions the mean-field Poisson-Boltzmann equation provides an excellent…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
Studies of different experimental groups that explore the properties of a two-dimensional electron gas in silicon semiconductor systems ((100) Si metal-oxide-semiconductor field-effect transistors (MOSFETs) and (100) SiGe/Si/SiGe quantum…
A rough interface seems to be one of the possible reasons for low channel mobility (conductivity) in SiC MOSFETs. To evaluate the mobility by interface roughness, we drew a boundary line between amorphous insulator and crystalline 4H-SiC in…
The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…
In this study, using first-principles calculations, we investigate the behavior of electrons at the SiC/SiO$_2$ interface when nitrogen is introduced as a dopant within a few nm of the SiC surface. When a highly doped nitrogen layer…
The Si/SiO$_2$ interface is populated by isolated trap states which modify its electronic properties. These traps are of critical interest for the development of semiconductor-based quantum sensors and computers, as well as nanoelectronic…