Related papers: Dopant Induced Stabilization of Silicon Cluster at…
The finite temperature behavior of small Silicon (Si$_{10}$, Si$_{15}$, and Si$_{20}$) and Tin (Sn$_{10}$ and Sn$_{20}$) clusters is studied using isokinetic Born-Oppenheimer molecular dynamics. The lowest equilibrium structures of all the…
Thermal stability of silicene and thin silicon films is studied by molecular dynamics using two machine-learning potentials, SNAP and GAP. For SNAP potential, systems ranging from a single silicene layer to films of 36 layers are…
Si hyperdoped with chalcogens (S, Se, Te) is well-known to possess unique properties such as an insulator-to-metal transition and a room-temperature sub-bandgap absorption. These properties are expected to be sensitive to a post-synthesis…
Silica is known as the archetypal strong liquid, exhibiting an Arrhenius viscosity curve with a high glass transition temperature and constant activation energy. However, given the ideally isostatic nature of the silica network, the…
The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatment of local as well as non-local many body correlation…
The incorporation of phosphorus in silicon is studied by analyzing phosphorus delta-doped layers using a combination of scanning tunneling microscopy, secondary ion mass spectrometry and Hall effect measurements. The samples are prepared by…
The nucleation and structure of silicon nanocrystals formed by different preparation conditions and silicon concentration (28 - 70 area %) have been studied using Transmission Electron Microscopy (TEM), Energy Filtered TEM (EFTEM) and…
The thermal characteristics of silicon between 15 and 300 deg K are investigated by applying a computer program on the solution of the differential heat diffusion equation. The computer model is linked to high-purity silicon through a set…
The metastability of supported metal nanoparticles limits their application in heterogeneous catalysis at elevated temperatures due to their tendency to sinter. One strategy to overcome these thermodynamic limits on reducible oxide supports…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
Extensive Monte Carlo simulations are carried out to study thermal stability of an infinite standalone silicon sheet. We used the Tersoff potential that has been used with success for silicon at low temperatures. However, the melting…
We present macroscopic and neutron diffraction data on multiferroic lightly Co-doped Ni$_3$V$_2$O$_8$. Doping Co into the parent compound suppresses the sequence of four magnetic phase transitions and only two magnetically ordered phases,…
Ab initio molecular dynamics is used to study deformations of sodium clusters at temperatures $500\cdots 1100$ K. Open-shell Na$_{14}$ cluster has two shape isomers, prolate and oblate, in the liquid state. The deformation is stabilized by…
We present molecular-dynamics simulations of the Si(100) surface in the temperature range 1100-1750K. To describe the total energy and forces we use the Effective-Medium Tight-Binding model. The defect-free surface is found to melt at the…
Using a Becker-D\"oring type model including cluster incorporation, we study the possibility of conversion of stable crystals to metastable crystals in a solution by a periodic change of temperature. At low temperature, both stable and…
We report the results of detailed thermodynamic investigations of the Sn$_{20}$ cluster using density-functional molecular dynamics. These simulations have been performed over a temperature range of 150 to 3000 K, with a total simulation…
Silicon nanocrystals are studied by time-resolved fluorescence spectroscopy. After laser excitation the bright and dark exciton ground state levels are populated at random, but subsequently the decay curves reveal a thermalization between…
We present molecular dynamics simulations of shallow Al implantation in 4H-SiC to clarify how implantation temperature and dose control defect evolution and dopant activation during early annealing. Using the Gao-Weber potential together…
We present a systematic study of the influence of the encapsulation temperature on dopant confinement and electrical properties of Ge:P delta-doped layers. For increasing growth temperature we observe an enhancement of the electrical…
In this study, we conduct atomistic-level molecular dynamics simulations on fixed-sized silicon-germanium (Si$_{1-x}$Ge$_{x}$) crystals to elucidate the effects of dopant concentration and temperature on the crystalline inter-planar…