Related papers: Understanding Interface Stability in RENi2/Ni thro…
Defect engineering offers an important route to property tuning of nanostructured coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue…
Coherent crystalline interfaces form when a pair of joined crystals share lattice sites. Such interfaces are ubiquitous in materials, minerals, and compounds, with examples including grain boundaries in polycrystals and phase boundaries in…
Segregation at surfaces of metal-covalent binary liquids is often non-classical and in extreme cases such as AuSi, the surface crystallizes above the melting point. In this study, we employ atomic-scale computational frameworks to study the…
Annealing of crystalline multilayers composed of two miscible elements usually causes interfacial mixing of the constituent atoms, possibly leading to the formation of binary alloys at the interfaces. Magnetron sputtered c-Ni/a-Zr…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
The GaAs/GaAsN interface band offset is calculated from first principles. The electrostatic potential at the core regions of the atoms is used to estimate the interface potential and align the band structures obtained from respective bulk…
The crystallization of a binary system is investigated in computer model which takes into account a temperature dependence of diffusion coefficient and a nonequilibrium partition of dissolved component of the alloy. The dependence of…
Atomically precise superlattices involving transition metal oxides provide a unique opportunity to engineer correlated electron physics using strain (modulated by choice of substate) and quantum confinement (controlled by layer thickness).…
We consider a class of singularly perturbed 2-component reaction-diffusion equations which admit bistable traveling front solutions, manifesting as sharp, slow-fast-slow, interfaces between stable homogeneous rest states. In many example…
The epitaxial growth of {111} oriented Au on MoS$_2$ is well documented despite the large lattice mismatch (~8% biaxial strain), and the fact that a Au {001} orientation results in much less elastic strain. An analysis based on density…
The deposition of a thin oxide layer at metal/semiconductor interfaces has been previously reported as a means of reducing contact resistance in 2D electronics. Using X-ray photoelectron spectroscopy with in-situ Ti deposition, we fabricate…
We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(10$\bar{1}$0)/TiO$_{2}$(100) interface has been chosen. We use the density functional…
Infinite-layer nickelate thin films materialize an intriguing new platform for high-temperature unconventional superconductivity, with LaNiO$_2$/SrTiO$_3$ as reference setup. We discuss the relative stability of the elementary interfaces of…
The properties of functional oxide heterostructures are strongly influenced by the physics governing their interfaces. Modern deposition techniques allow us to accurately engineer the interface physics through the growth of atomically…
First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
We investigate theoretically the morphology of a thin nematic film adsorbed at flat substrate patterned by stripes with alternating aligning properties, normal and tangential respectively. We construct a simple "exactly-solvable" effective…
A detailed examination of the energy landscape, density of states and magnetic moment of tetragonally distorted ferromagnetic Ni_2MnGa was performed using first-principles local-spin-density (LSD) pseudopotential calculations, varying V as…
The filling of the large van der Waals gap in Transition Metal Dichalcogenides (TMDs) often leads to lattice and electronic instabilities, which prelude the onset of a rich phenomenology. Here, we investigate the electronic structure of the…
The ion-sputtering induced transient enhanced intermixing has been studied by molecular dynamics (MD) simulations in Pt/Ti and its anomalous nature has been explained as a superdiffusive transient enhanced interdiffusion. We find ballistic…