Related papers: Structure and Bonding in Amorphous Red Phosphorus
The structural stability and electronic states of GaSe monolayer with trigonal-antiprismatic (AP) structure, which is a recently discovered new polymorph, were studied by first-principles calculations. The AP phase GaSe monolayer was found…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We show that oxidation of phosphorene can lead to the formation of a new family of planar (2D) and tubular (1D) oxides and sub-oxides, most of them insulating. This confers to black phosphorus a native oxide that can be used as barrier…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
Blue phosphorene -- two-dimensional, hexagonal-structured, semiconducting phosphorus -- has gained attention as it is considered easier to synthesize on metal surfaces than its allotrope, black phosphorene. Recent studies report different…
The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…
Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…
We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…
Based on the crystal structures of the previously proposed low energy phosphorene allotropes {\eta}-P and {\theta}-P (Nano. Lett. 2015, 15, 3557), we propose five new structural stable phosphorene boys (XX-XY or XY-XY) and girls (XX-XX)…
Phosphorene has been rediscovered recently, establishing itself as one of the most promising two dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this letter,…
In antiferromagnetically coupled multilayers with perpendicular anisotropy unusual multidomain textures can be stabilized due to a close competition between long-range demagnetization fields and short-range interlayer exchange coupling. In…
Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an…
Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…
Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…
We present a scheme to categorize the structure of different layered phosphorene allotropes by mapping their non-planar atomic structure onto a two-color 2D triangular tiling pattern. In the buckled structure of a phosphorene monolayer, we…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
We study the mechanical and electronic properties of heterobilayers composed of black phosphorus (BP) on hexagonal boron nitride (hBN) and of blue phosphorus (\Pblue) on hBN by means of ab-intio density functional theory. Emphasis is put on…
Using combined experimental and computational approaches we show that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate…
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…