相关论文: The Ab-Initio Simulation of the Liquid Ga-Se Syste…

This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…

We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…

In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…

The local electronic structure of muons (Mu) as dilute pseudo-hydrogen in single-crystalline $\beta$-Ga$_2$O$_3$ has been studied by the muon spin rotation/relaxation ($\mu$SR). High-precision measurements over a long time range of $\sim$25…

The predictions of a class of phenomenological trap models of supercooled liquids are tested via computer simulation of a model glass-forming liquid. It is found that a model with a Gaussian distribution of trap energies provides a good…

In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…

The configurational entropy is among the key observables to characterize experimentally the formation of a glass. Physically, it quantifies the multiplicity of metastable states in which an amorphous material can be found at a given…

Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively…

In this paper, we consider a diffuse-interface gas-liquid two-phase flow model with inhomogeneous temperatures, in which we employ the Peng-Robinson equation of state and the temperature-dependent influence parameter instead of the van der…

We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd->beta-tin->Imma->sh phase transitions. We have used the plane-wave pseudopotential approach to the…

Electrical conductivity of dry, slow cooled (AgPO$_3$)$_{1-x}$(AgI)$_x$ glasses is examined as a function of temperature, frequency and glass composition. From these data compositional trends in activation energy for conductivity E$_A$(x),…

In the last decade, computational studies of liquid water have mostly concentrated on ground state properties. However recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and…

We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of…

Using ab-initio calculations, we study the electronic structure of gallium-doped germanium, which was found recently to be a superconductor, with a critical temperature of 0.5 Kelvins, and a particularly low density of Cooper pairs. The…

We present a module to calculate the mobility and conductivity of semi-conducting materials using Rode's algorithm. This module uses a variety of electronic structure inputs derived from the Density Functional Theory (DFT). We have…

The electron transport in the two-dimensional gas formed in tensile-strained Si1-xGex/Si/Si1-xGex heterostructures is investigated using Monte Carlo simulation. At first the electron mobility is studied in ungated modulation doped…

Using Terahertz Time-Domain Spectroscopy, we study the temperature-dependent complex optical conductivity of the topological insulator, Bi$_{1.5}$Sb$_{0.5}$Te$_{1.8}$Se$_{1.2}$ single-crystal from 5 K to 150 K in the terahertz regime (0.4…

We present calculations of the conductivity tensor \sigma of a 2D-system with the Rashba spin-orbit interaction (SOI) in an orthogonal magnetic field, with allowance for electron elastic scattering by a Gaussian \delta-correlated random…

Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…

The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…