Related papers: Simulation of structural and electronic properties…
Tungsten and cobalt carbonyls adsorbed on a substrate are typical starting points for the electron beam induced deposition of tungsten or cobalt based metallic nanostructures. We employ first principles molecular dynamics simulations to…
W-based granular metals have been prepared by electron beam induced deposition from the tungsten-hexacarbonyl W(CO)6 precursor. In situ electrical conductivity measurements have been performed to monitor the growth process and to…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
Irradiation- and collision-induced fragmentation studies provide information about geometry, electronic properties and interactions between structural units of various molecular systems. Such knowledge brings insights into…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results.…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
Substitutional tungsten doping of VO$_{\text{2}}$ thin films and its effect on the metal-to-insulator transition are investigated by means of X-ray diffraction, Cs-corrected scanning transmission electron microscope (STEM) and ab-initio…
Physical mechanisms of structural transformations in deposited metallic clusters exposed to an electron beam of a transmission electron microscope (TEM) are studied theoretically and computationally. Recent TEM experiments with…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
Tungsten oxide and its associated bronzes (compounds of tungsten oxide and an alkali metal) are well known for their interesting optical and electrical characteristics. We have modified the transport properties of thin WO$_3$ films by…
Based on a first-principles approach, we show that in a single crystal of a prototypical topological insulator such as Bi$_2$Se$_3$ the difference in the work function between adjacent surfaces with different crystal-face orientations…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
Controlling anisotropy in self-assembled structures enables engineering of materials with highly directional response. Here, we harness the anisotropic growth of ice walls in a thermal gradient to assemble an anisotropic refractory metal…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
We study the oxo-hexametallate Li$_7$TaO$_6$ with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of $\sim$0.29 eV and a high ionic conductivity of $5.7 \times 10^{-4}$ S…
Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…