Related papers: The completed High-Low method for interface state …

Simulations of liquid-gas systems with extended interfaces are observed to fail to give accurate results for two reasons: the interface can get ``stuck'' on the lattice or a density overshoot develops around the interface. In the first case…

The influence of nitrogen incorporation on the energy distribution of interface states in the (100)Si/HfO2 system and their passivation by hydrogen have been studied. The results are compared to those of nominally N-free samples. The…

Accurate and efficient theoretical descriptions of lanthanide systems based on ab initio electronic structure theory remain highly challenging due to the complex interplay of strong electronic correlation and significant relativistic…

Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…

The conductivity of organic semiconductors is measured {\it in-situ} and continuously with a bottom contact configuration, as a function of film thickness at various gate voltages. The depletion layer thickness can be directly determined as…

Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the description of the TM $d$ states. Here, we emphasize the…

The transition metal dichalcogenide 1T-TaS$_2$ is well known to harbor a rich variety of charge density wave (CDW) distortions which are correlated with underlying lattice atom modulations. The long range CDW phases extend throughout the…

The analysis of the electronic surface properties of transition metal oxides being key materials for future nanoelectronics requires a direct characterization of the conductivity with highest spatial resolution. Using local conductivity…

We have calculated the density of states of quasiparticles in a d_x^2-y^2+id_xy superconductor, and show that in the mixed state the quasiparticle spectrum remains gapless because of the Doppler shift by superflow. It was found that if the…

We demonstrate a gate dielectric engineering approach leveraging an ultrathin, atomic layer deposited (ALD) silicon oxide interfacial layer (SiL) between the amorphous oxide semiconductor (AOS) channel and the high-k gate dielectric. SiL…

We report on the dielectric degradation of Rare-Earth Oxides (REOs), when used as interfacial buffer layers together with HfO2 high-k films (REOs/HfO2) on high mobility Ge substrates. Metal-Oxide-Semiconductor (MOS) devices with these…

The possibility of novel behavior at interfaces between strongly and weakly correlated materials has come under increased study recently. In this paper, we use determinant Quantum Monte Carlo to determine the inter-penetration of metallic…

Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…

SrHfO3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. SrHfO3/GaAs interface has attracted attention due to its unique properties. In this paper, the interface properties of (001) SrHfO3/GaAs are investigated…

Due to the large surface-to-volume ratio, surface trap states play a dominant role in the optoelectronic properties of nanoscale devices(1-6). Understanding the surface trap states allows us to properly engineer the device surfaces for…

We have vastly increased the CIV statistics at intermediate redshift by surveying the thousands of quasars in the Sloan Digital Sky Survey Data-Release 7. We visually verified over 16,000 CIV systems with 1.46 < z < 4.55---a sample size…

To investigate the evolution of metal-enriched gas over recent cosmic epochs as well as to characterize the diffuse, ionized, metal-enriched circumgalactic medium (CGM), we have conducted a blind survey for C IV absorption systems in 89 QSO…

Low noise CCDs fully-depleted up to 675 micrometers have been identified as a unique tool for Dark Matter searches and low energy neutrino physics. The charge collection efficiency (CCE) for these detectors is a critical parameter for the…

This work presents a fully theoretical and self consistent framework for calculating the third-order nonlinear susceptibility of CdSe/ZnS--MOF composite quantum dots. The approach unifies finite-potential quantum confinement,the Liouville…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…