Related papers: First-principles predicted low-energy structures o…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
The layered sodium cobalt oxyhydrate superconductor Na0.3CoO2*1.4H2O is shown through X-ray diffraction and thermogravimetric studies to be one of a series of hydrated phases of Na0.3CoO2. Further, it is shown that the material is…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
In this paper we present a detailed analysis of the atomic and electronic structure of GaAs nanowires using first-principles pseudopotential calculations. We consider six different types of nanowires with different diameters all grown along…
We theoretically give an infinite number of metastable crystal structures for the superconducting sulfur hydride H$_{x}$S under pressure. It has been thought that theoretically predicted structures of H$_{2}$S and H$_{3}$S exhibit low and…
Structure and superfluid response of nanoscale size helium-four clusters enclosed in spherical cavities are studied by computer simulations. The curved surface causes the formation of well-defined concentric shells, thus imparting to the…
Crystal chemistry of M(BH4)n, where M is a 2nd-4th period element, is reviewed. It is shown that except certain cases, the BH4 group has a nearly ideal tetrahedral geometry. Corrections of the experimentally determined H-positions,…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…
Interplay between hydrogen and nanovoids, despite long-recognized as a central aspect in hydrogen-induced damages in structural materials, remains poorly understood. Focusing on tungsten as a model BCC system, the present study, for the…
The structure and the electronic properties of a sodium tetrasilicate (Na${}_2$Si${}_4$O${}_9$) glass were studied by combined Car-Parrinello and classical molecular-dynamics simulations. The glass sample was prepared using a method…
We use molecular dynamics with an embedded atom potential to study the behavior of palladium nanoclusters near the melting point in the microcanonical ensemble. We see transitions from both fcc and decahedral ground state structures to…
The inner regions of barred galaxies contain substructures such as off-axis shocks, nuclear rings, and nuclear spirals. These substructure may affect star formation, and control the activity of a central black hole (BH) by determining the…
We report the electrochemical performance and diffusion kinetics of a newly designed NASICON type Na$_{3.3}$Mn$_{1.2}$Ti$_{0.75}$Mo$_{0.05}$(PO$_4$)$_3$/C composite material as a cathode for cost-effective sodium-ion batteries. A novel…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and…
The BaAl$_4$ prototype crystal structure is the most populous of all structure types, and is the building block for a diverse set of sub-structures including the famous ThCr$_2$Si$_2$ family that hosts high-temperature superconductivity and…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
Materials that undergo reversible metal-insulator transitions are obvious candidates for new generations of devices. For such potential to be realised, the underlying microscopic mechanisms of such transitions must be fully determined. In…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…