Related papers: Stable Thin Clathrate Layers
Mechanical properties, atomic and energy band structures of bare and hydrogen passivated Si$_{n}$Ge$_{n}$ nanowire superlattices have been investigated by using first-principles pseudopotential plane wave method. Undoped, tetrahedral Si and…
We report calculations of the electronic structure of silicene and the stability of its weakly buckled honeycomb lattice in an external electric field oriented perpendicular to the monolayer of Si atoms. We find that the electric field…
We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-7x7 surface for a sequence of sub-monolayer coverages. We demonstrate that Ge atoms replace so-called Si adatoms. Initially, the replacements are random,…
We consider a prototypical dynamical lattice model, namely, the discrete nonlinear Schroedinger equation on nonsquare lattice geometries. We present a systematic classification of the solutions that arise in principal six-lattice-site and…
Binary tin sulfides are appealing because of their simple stoichiometry and semiconducting properties and are potentially cost-effective optoelectronic materials. The multivalency of Sn allows yet more intermediate compositions,…
Shallow nitrogen-vacancy (NV-) centers in diamond are among the most promising quantum sensors, offering high sensitivity and nanoscale spatial resolution. These systems are, however, prone to decoherence due to coupling with surface…
Motivated by the absence of both spin freezing and a cooperative Jahn-Teller effect at the lowest measured temperatures, we study the ground state of Ba3CuSb2O9. We solve a general spin-orbital model on both the honeycomb and the decorated…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure…
Topological insulators hold great potential for efficient information processing and storage. Using density functional theory calculations, we predict that a honeycomb lead monolayer can be stabilized on the Al2O3 (0001) substrate and…
We report a polarized Raman scattering study of non-symmorphic topological insulator KHgSb with hourglass-like electronic dispersion. Supported by theoretical calculations, we show that the lattice of the previously assigned space group…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…
The short-time stability of concentration profiles in coherent periodic multilayers consisting of two components with large miscibility gap is investigated by analysing stationary solutions of the Cahn-Hilliard diffusion equation. The…
Using first-principles method, we investigate the energetic stability, dynamic stability and electronic properties of two three-dimensional (3D) all-sp2 carbon allotropes, sp2-diamond and cubic-graphite. The cubic-graphite was predicted by…
Under appropriate conditions, mixtures of cationic and neutral lipids and DNA in water condense into complexes in which DNA strands form local 2D smectic lattices intercalated between lipid bilayer membranes in a lamellar stack. These…
We show that two distinct $3 \times 3$ ground states, one nonmagnetic, metallic, and distorted, the other magnetic, semimetallic (or insulating) and undistorted, compete in $\alpha$-phase adsorbates on semiconductor (111) surfaces. In…
Two-dimensional (2D) materials can be used as stabilizing templates for exotic nanostructures, including pore-stabilized, free-standing patches of elemental metal monolayers. Although these patches represent metal clusters under extreme…
Incorporation of $\mathrm{Al_{y}Ga_{1-y}N}$ (AGN) semiconductors into high power electronics offers efficiency improvements in power transmission, generation, and use, if approaches to eliminate the defects arising from film-lattice…
We employ \textit{ab initio} calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more…
The suitability of a range of interatomic potentials for elemental tin was evaluated in order to identify an appropriate potential for modeling the stanene (2D tin) allotropes. Structural and mechanical properties of the flat (F),…