Related papers: Understanding Interface Stability in RENi2/Ni thro…
This paper investigates pattern formation in reaction--diffusion systems with both diffusive and nondiffusive components, providing necessary and sufficient conditions for diffusion-driven instability (DDI) and establishing the existence of…
X-ray diffraction experiments under pressure in a diamond anvil cell have been performed to gauge any response of the crystalline lattice of URu2Si2 to the "hidden order" or antiferromagnetic transitions, the latter of which is accessible…
First, we present a two-dimensional lattice gas model with anisotropic interactions which explains the experimentally observed transition from a dominant c(2x2) ordering of the CdTe(001) surface to a local (2x1) arrangement of the Cd atoms…
We showed that a wetting layer in epitaxially strained thin films which decreases with increasing lattice mismatch strain arises due to the variation of nonlinear elastic free energy with film thickness. We calculated how and at what…
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…
Atomic-scale investigation on mechanical behaviors is highly necessary to fully understand the fracture mechanics especially of brittle materials, which are determined by atomic-scale phenomena (e.g., lattice trapping). Here, exfoliated…
We report a study of physical properties of two quasi-low dimensional metals YNiC$_2$ and LuNiC$_2$ including the investigation of transport, magnetotransport, galvanomagnetic and specific heat properties. In YNiC$_2$ we reveal two…
Based on a dipolar-elastic model for oxygen vacancies on rutile (110), we evaluated analytically the overall energy of a periodic array of two vacancies and extracted the interaction parameters from total-energy density functional theory…
Hole formation in a polycrystalline Ni film on an $\alpha$-Al$_2$O$_3$ substrate coupled with a continuum diffusion analysis demonstrates that Ni diffusion along the Ni/$\alpha$-Al$_2$O$_3$ interface is surprisingly fast. Ab initio…
By means of the FLAPW-GGA approach, we have systematically studied the structural and electronic properties of tetragonal dichalcogenides KNi2Ch2 (Ch = S, Se, and Te). Our results show that replacements of chalcogens (S -> Se -> Te) lead to…
At the onset of an interaction between two initially independent systems, each system tends to experience an increase in its n-Renyi entropies, such as its von Neumann entropy (n = 1) and its mixedness (n = 2). We here ask which properties…
The neutral component of the interstellar medium is segregated into the cold neutral medium (CNM) and warm neutral medium (WNM) as a result of thermal instability. It was found that a plane-parallel CNM-WNM evaporation interface, across…
Thermodynamic stability of N$_2$ clathrate hydrates in the sI and sII structures is investigated using density functional theory with several exchange-correlation functionals, explicitly accounting for composition (cage occupancies) and…
Thin film synthesis methods developed over the past decades have unlocked emergent interface properties ranging from conductivity to ferroelectricity. However, our attempts to exercise precise control over interfaces are constrained by a…
We combine $^{57}$Fe M\"ossbauer spectroscopy and $^{57}$Fe nuclear resonant inelastic x-ray scattering (NRIXS) in nanoscale polycrystalline [bcc-$^{57}$Fe/MgO] multilayers with various Fe layer thicknesses and layer-resolved…
Semiconductor heterostructure is a critical building block for modern semiconductor devices. However, forming semiconductor heterostructures of lattice-mismatch has been a great challenge for several decades. Epitaxial growth is infeasible…
Using large-scale atomistic simulations, dislocation mechanics in the presence of linear complexions are investigated in an Fe-Ni alloy, where the complexions appear as nanoparticle arrays along edge dislocation lines. When mechanical shear…
Based on first-principles calculations including a Coulomb repulsion term, we identify trends in the electronic reconstruction of $A$NiO$_2$/SrTiO$_3$(001) ($A=$ Pr, La) and $A$CuO$_2$/SrTiO$_3$(001) ($A=$ Ca, Sr). Common to all cases is…
We use numerical simulations to investigate the hydrodynamic behavior of the interface between nematic (N) and isotropic (I) phases of a confined active liquid crystal. At low activities, a stable interface with constant shape and velocity…
The contact resistance between two dissimilar semiconductors is determined by the carrier transmission through their interface. Despite the ubiquitous presence of interfaces, quantitative simulation of charge transport across such…