Related papers: Interface-mediated softening and deformation mecha…
High-temperature superconductivity confined to nanometer-size interfaces has been a long standing goal because of potential applications^{1,2} and the opportunity to study quantum phenomena in reduced dimensions^{3,4}. However, this is a…
Bilayer plates are compound materials that exhibit large bending deformations when exposed to environmental changes that lead to different mechanical responses in the involved materials. In this article a new numerical method which is…
We investigate the structural and electronic conditions conducive to superconductivity in layered nickelates using density functional theory with Hubbard corrections (DFT+$U$). For both the bilayer and 1-3 polymorphs of La$_3$Ni$_2$O$_7$,…
Atomically flat interfaces between ternary oxides have chemically different variants, depending on the terminating lattice planes of both oxides. Electronic properties change with the interface termination which affects, for instance,…
We present a coarse-grained model for ionic surfactants in explicit aqueous solutions, and study by computer simulation both the impact of water content on the morphology of the system, and the consequent effect of the formed interfaces on…
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…
Ultrafast spin dynamics on femto- to picosecond timescales is simulated within a density-operator approach for a Co/Cu bilayer. The electronic structure is represented in a tight-binding form; during the evolution of the density operator,…
Two-dimensional (2D) materials have a high F\"oppl-von K\'arm\'an number and can be easily bent, much like a paper, making undulations a novel way to design distinct electronic phases. Through first-principles calculations, we reveal the…
The evolution of the atomic structure of LaAlO3 grown on SrTiO3 was investigated using surface x-ray diffraction in conjunction with model-independent, phase-retrieval algorithms between two and five monolayers film thickness. A…
Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due to lattice mismatch. Compared to two-dimensional graphene, MoS2 is a typical…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the…
The electronic structure of interfaces between LaAlO$_3$ and SrTiO$_3$ is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We find that the nature of the interface metallic states is…
Nickel-based superconductors provide a long-awaited experimental platform to explore possible cuprate-like superconductivity. Despite similar crystal structure and $d$ electron filling, these systems exhibit several differences. Nickelates…
There has been a significant effort to design nanophotonic structures that process images at the speed of light. A prototypical example is in edge detection, where photonic-crystal-, metasurface-, and plasmon-based designs have been…
Multivalent interactions between deformable mesoscopic units are ubiquitous in biology, where membrane macromolecules mediate the interactions between neighbouring living cells and between cells and solid substrates. Lately, analogous…
The generalized tight-binding model, based on the subenvelope functions of distinct sublattices, is developed to investigate the magnetic quantization in sliding bilayer graphenes. The relative shift of two graphene layers induces a…
The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…
A methodology to test the interlayer bonding strength of two-dimensional (2D) surfaces and associated one (1D)- and two (2D)- dimensional surface defects using scanning tunneling microscope tip-induced deformation, is demonstrated. Surface…
Nanoindentation of bilayer graphene is studied using molecular dynamics simulations. We compared our simulation results with those from elasticity theory as based on the nonlinear F\"{o}ppl-Hencky equations with rigid boundary condition.…