Related papers: The Amorphous-Crystal Interface in Silicon: a Tigh…
The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
The modelling of interface migration and the associated diffusion mechanisms at the nanoscale level is a challenging issue. For many technological applications ranging from nanoelectronic devices to solar cells, more knowledge of the…
On the basis of ab-initio total-energy electronic-structure calculations, we find that interface localized electron states at the SiC/SiO$_2$ interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk…
We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy, $\gamma$, for a system of hard spheres of diameter $\sigma$. The calculation is performed by thermodynamic integration…
The hard sphere crystal-liquid interfacial free energy, ($\gamma_{\rm cl}$), is determined from molecular dynamics simulations using a novel thermodynamic integration (TI) scheme. The advantage of this TI scheme compared to previous methods…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
Low temperature covalent direct wafer-wafer bonding allows for the fusion of multiple semiconductor wafers without any additional material at the bonding interface. In the context of particle pixel detectors this might provide an…
We study the static and dynamic properties of liquid silica over a wide range of temperature T and density using computer simulations. The results reveal a change in the potential energy landscape as T decreases that underlies a transition…
We consider a junction between two topological insulators, and calculate the properties of the interface states with an effective low energy Hamiltonian for topological insulators with a single cone on the surface. This system bears a close…
Our investigations on porous Si show that on increase of pressure it undergoes crystalline phase transitions instead of pressure induced amorphization - claimed earlier, and the amorphous phase appears only on release of pressure. This…
The structural and electronic properties of the LaAlO3/Si(001) interface are determined using state-of-the-art electronic structure calculations. The atomic structure differs from previous proposals, but is reminiscent of La adsorption…
In this paper, we study several structural models of amorphous silicon, and discuss structural and electronic features common to all. We note spatial correlations between short bonds, and similar correlations between long bonds. Such…
Non-Hermitian systems give rise to distinct topological phenomena, yet their manifestations at temporal interfaces characterized by abrupt changes in system parameters remain largely unex plored. Upon an abrupt alteration of the Hamiltonian…
We present a computational study of the void-induced microstructure in amorphous silicon ($\it a$-Si) by generating ultra-large models of $\it a$-Si with a void-volume fraction of 0.3$\%$, as observed in small-angle x-ray scattering (SAXS)…
There is mounting evidence indicating that relaxation dynamics in liquids approaching their glass transition not only becomes increasingly cooperative (1,2) but the relaxing regions also become more compact in shape(3-7). While the surface…
Band-topology is traditionally analyzed in terms of gauge-invariant observables associated with crystalline Bloch wavefunctions. Recent work has demonstrated that many of the free fermion topological characteristics survive even in an…
A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface.…
We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics (MD) simulations. To this end we adopt and modify existing approaches to calculate…
The traditional atomistic Green's function (AGF) was formulated in the harmonic regime, preventing it from capturing the role of anharmonicity in interfacial thermal transport. Incorporating anharmonicity into AGF has long been desired but…