相关论文: Coordination defects in a-Si and a-Si:H : a charac…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…
The gate defect of the ferroelectric HfO$_2$-based Si field-effect transistor (Si FeFET) plays a dominant role in its reliability issue. The first-principles calculations are an effective method for the atomic-scale understanding of gate…
As a method for controlling active materials, researchers have suggested designing patterns of activity on a substrate, which should guide the motion of topological defects. To investigate this concept, we model the behavior of a single…
In this paper, we report on the impact of metal/polymer interfaces on the rectifying behavior of novel multi-segmented hybrid nanowires (HNWs) made of metallic and conjugated polymer (CP) segments. Using HNWs integrated in micromachined…
We give a theoretical treatment of single atom detection in an compound, optical micro cavity. The cavity consists of a single mode semiconductor waveguide with a gap to allow atoms to interact with the optical field in the cavity. Optical…
In a recent Letter Scanlon and Watson reported their first principles results on hydrogen in Cu2O. Their main conclusions are: (1) an interstitial H in Cu2O prefers to occupy the tetrahedral site, which is coordinated with four Cu cations,…
Quasi free standing monolayer graphene (QFMLG) grown on SiC by selective Si evaporation from the Si-rich SiC(0001) face and H intercalation displays irregularities in STM and AFM analysis, appearing as localized features, which we…
We investigate the proximity effect in junctions between $N=3$ superconductors under commensurate voltage bias. The bias is chosen to highlight the role of transport processes that exchange multiple Cooper pairs coherently between more than…
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Yet, the relative…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
We introduce a combination of coherent states as variational test functions for the atomic and radiation sectors to describe a system of Na three- level atoms interacting with a one-mode quantised electromagnetic field, with and without the…
Symmetry is a cornerstone of quantum mechanics and materials theory, underpinning the classification of electronic states and the emergence of complex phenomena such as magnetism and superconductivity. While symmetry breaking in density…
We study the transport properties of two electrons in a quasi one-dimensional disordered wire. The electrons are subject to both, a disorder potential and a short range two-body interaction. Using the approach developed by Iida et al. […
A two-dimensional electron gas in a high magnetic field displays macroscopically degenerate Landau levels, which can be split into Hofstadter subbands by means of a weak periodic potential. By carefully engineering such a potential, one can…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…
The structural and electronic properties of interfaces between beta-SiC and III-V semiconductors are studied by first-principles calculations. Favorable bonding configurations are found to form between Si-V and C-III (model A) for BN, AlN,…
Thin Ge layers deposited on Si(105) form a stable single-domain film structure with large terraces and rebonded-step surface termination, thus realizing an extended and ordered Ge/Si planar hetero-junction. At the coverage of four Ge…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
The entanglement in many-electron states is investigated using a global entanglement measure, viz. average site mixedness. We have examined metallic states of noninteracting electrons, Nagaoka and Gutzwiller states of strongly-correlated…