Related papers: Large and realistic models of Amorphous Silicon
The link between the energy surface of bulk systems and their dynamical properties is generally difficult to establish. Using the activation-relaxation technique (ART nouveau), we follow the change in the barrier distribution of a model of…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
Radiation damage tests in hydrogenated amorphous silicon (a-Si:H) flexible flux and dose-measuring devices have been performed with a 3 MeV proton beam, to evaluate combined displacement and total ionizing dose damage. The tested devices…
The porous titanium nickelide is very popular in various industries due to unique combination of physical and mechanical properties such as shape memory effect, high corrosion resistance, and biocompatibility. The non-equilibrium molecular…
We perform ab initio plane wave supercell density functional calculations on three candidate models of the (3 x 2) reconstruction of the beta-SiC(001) surface. We find that the two-adlayer asymmetric-dimer model (TAADM) is unambiguously…
In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface…
Determining atomistic structures from characterization data is one of the most common yet intricate problems in materials science. Particularly in amorphous materials, proposing structures that balance realism and agreement with experiments…
We describe a mechanism, which links the long-range potential fluctuations induced by charged defects to the low frequency resistance noise widely known as 1/f noise. This mechanism is amenable to the first principles microscopic…
A detailed investigation of the structural and vibrational properties of various prestressed silicon nitride membranes patterned with one-dimensional photonic crystal structures is presented. The tensile stress-related deformation of the…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
It is possible to confine vibrational modes to silicon nanocrystals by encapsulating them within hydrogenated amorphous silicon. This is not because of the small impedance mismatch between materials but, rather, is due to higher order…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
A function has been proposed to evaluate the electron density model constructed by inverse Fourier transform using the observed structure amplitudes and trial phase set. The strategy of this function is applying an imaginary electron…
Rapid and reliable assessment of the intrinsic reactivity of amorphous aluminosilicates is critical for their application in alkali-activated materials (AAMs) and blended cements. Although physics-informed glass-structure descriptors have…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
Structural mechanisms in disordered materials like amorphous semi-conductors and glasses can be explored with the activation-relaxation technique (ART). The application of a sequence of such mechanisms allows for the generation of…
We created 4 p-Si models and 4 p-Si:H models all with 50% porosity. The models contain 32, 108, 256 and 500 silicon atoms with a pore parallel to one of the simulational cell axes and a regular cross-section. We obtained the densities of…
The structure of single atoms in real space is investigated by scanning tunneling microscopy. Very high resolution is possible by a dramatic reduction of the tip-sample distance. The instabilities which are normally encountered when using…