Related papers: The Ab-Initio Simulation of the Liquid Ga-Se Syste…

We perform first-principles calculation to study the electronic structure of HgBa$_{2}$Ca$_{n-1}$Cu$_{n}$O$_{2n+2+x}$ copper oxides up to $n = 6$ for the undoped parent compound $(x = 0)$ and up to $n = 3$ for the doped compound $(x > 0)$…

Thin-film solar cells with CuIn$_x$Ga$_{1-x}$Se$_2$ (CIGS) absorber are still far below their efficiency limit, although lab cells reach already 19.9%. One important aspect is the homogeneity of the alloy. Large-scale simulations combining…

We report the first measurements of the dynamics of liquid germanium (l-Ge) by quasi-elastic neutron scattering on time-of-flight and triple-axis spectrometers. These results are compared with simulation data of the structure and dynamics…

The dynamic structure factor and the eigenmodes of density fluctuations in the uniform liquid $^3$He are studied using a novel non-perturbative approach. This new version of the self-consistent method of moments invokes up to nine sum rules…

Gallium oxide (Ga$_2$O$_3$) has attracted significant interest for its unique potential especially in power electronics. However, its low and anisotropic thermal conductivity poses a major challenge for heat dissipation. Here, we explore an…

The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…

The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…

Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…

The room temperature ``metallic'' properties of the quasi-one-dimensional charge density wave system (TaSe4)2I differ markedly from those expected of either a Fermi or a Luttinger Liquid. We discuss evidence for the simplest possible…

In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…

We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…

GaSb p-channel MOSFETs with an atomic layer deposited Al2O3 gate dielectric and a self-aligned Si implanted source/drain are demonstrated. Thermal anneal conditions are optimized for the source/drain impurity activation. Temperature…

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…

We present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate…

A novel microfabricated, all-electrical measurement platform is presented for a direct, accurate and rapid determination of the thermal conductivity and diffusivity of liquid and solid materials. The measurement approach is based on the…

Many atomic liquids can form transient covalent bonds reminiscent of those in the corresponding solid states. These directional interactions dictate many important properties of the liquid state, necessitating a quantitative, atomic-scale…

GaN is a wide-bandgap semiconductor used in high-efficiency LEDs and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapour phase, and oxygen may be included at this stage. Oxidation represents…

We present a model to describe thermophysical and optical properties of two-temperature systems consisted of heated electrons and cold ions in a solid lattice that occur during ultrafast heating experiments. Our model is based on ab initio…

Recent heat-capacity experiments show quite unambiguously the existence of a liquid $^3$He phase adsorbed on graphite. This liquid is stable at an extremely low density, possibly one of the lowest found in Nature. Previous theoretical…

Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately…