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The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final…
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…
Fermiology, the shape and size of the Fermi surface, underpins the low-temperature physical properties of a metal. Recent investigations of the Fermi surface of high-Tc superconductors, however, show a most unusual behavior: upon addition…
The polarizability of a nanostructure is an important parameter that determines the optical properties. An exact semi-analytical solution of the electrostatic polarizability of a general geometry consisting of two segments forming a…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
Electronic structures for InxGa1-xAs nanowires with [100], [110], and [111] orientations and critical dimensions of approximately 2 nm are treated within the framework of density functional theory. Explicit band structures are calculated…
Formation of p+ contact on Germanium is important for applications in diode detector and other electronic devices. In this work, thermally deposited Al on Ge crystal is annealed at 350oC followed by slow cooling for solid-state regrowth of…
We present an ab-initio study of the hybridization of localized surface plasmons in a metal nanoparticle dimer. The atomic structure, which is often neglected in theoretical studies of quantum nanoplasmonics, has a strong impact on the…
We report on the experimental realization of Pb1-xSnxTe pentagonal nanowires (NWs) with [110] orientation using molecular beam epitaxy techniques. Using first-principles calculations, we investigate the structural stability in NWs of SnTe…
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…
We present a method for density-functional modeling of metallic overlayers grown on metallic supports. It offers a tool to study nanostructures and combines the power of self-consistent pseudopotential calculations with the simplicity of a…
A recent study of the photonic coupling between metallic nanowires has revealed new degrees of freedom in the system. Unexpected spin torques were induced on dimers when illuminated with linearly polarized plane-waves. As near-field…
A mechanism of controlling the degree of strain relaxation in GeSn epilayers, grown by molecular beam epitaxy on Ge/Si(001) substrates, is reported in this work. It is demonstrated that by suitably controlling the thickness and the growth…
Single layer Pb on top of (111) surfaces of group IV semiconductors hosts charge density wave and superconductivity depending on the coverage and on the substrate. These systems are normally considered to be experimental realizations of…
Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of…
500-nm-thick $\mathrm{In}_{x}\mathrm{Ga}_{1-x}\mathrm{N}$ layers with $x=$ 0.05-0.14 are grown using plasma-assisted molecular beam epitaxy, and their properties are assessed by a comprehensive analysis involving x-ray diffraction,…
A complete understanding of the mechanisms for dielectric relaxation in relaxor ferroelectrics remains elusive. We used a structural refinement framework that integrates several types of experimental data to identify the nanoscale…
We study the electronic structure of the Re(0001) surface by means of ab-initio techniques based on the Fully Relativistic (FR) Density Functional Theory (DFT) and the Projector Augmented-Wave (PAW) method. We identify the main surface…
Metal nanowires and nanoparticles that facilitate surface plasmons are of contemporary interest in nanophotonics, thermoplasmonics and optoelectronics. They facilitate not only subwavelength light propagation and localization capabilities,…
Freestanding semiconductor nanowires have opened up new possibilities for semiconductor devices, enabling geometries, material combinations and strain states which were not previously possible. Along these lines, spontaneous bending in…