Related papers: Stability, structural, elastic and electronic prop…
Zn4Sb3 is shown to be entropically stabilized versus decomposition to Zn and ZnSb though the effects of configurational disorder and phonon free energy. Single phase stability is predicted for a range of compositions and temperatures.…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
Uranium and plutonium's 5f electrons are tenuously poised between strongly bonding with ligand spd-states and residing close to the nucleus. The unusual properties of these elements and their compounds (eg. the six different allotropes of…
The electronic structure of the rare-earth mononitrides LnN (where Ln=rare-earth), which are promising materials for future spintronics applications, is difficult to resolve experimentally due to a strong influence of defects on their…
First-principles FLAPW-GGA calculations have been performed with the purpose to determine the peculiarities of the structural, electronic, magnetic properties and stability for a family of related ether carbides M3W3C and M6W6C (where M= Fe…
The study of the mechanical properties of nanostructured systems has gained importance in theoretical and experimental research in recent years. Carbon nanotubes (CNTs) are one of the strongest nanomaterials found in nature, with Young's…
We present a comparative study of the energetic, structural and elastic properties of carbon and composite single-wall nanotubes, including BN, BC3 and BC2N nanotubes, using a non-orthogonal tight-binding formalism. Our calculations predict…
Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
Both even- and odd-numbered neutral carbon clusters Cn (n = 2-10) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found…
The ordered structure of MgO-ZnO alloy system is a versatile tunable optical material promising for diverse optoelectronic applications. However, isovalent and isostructural alloy compositions of MgO-ZnO are generally unstable at ambient…
First-principles electronic-structure computes the lattice and elastic constants of single-crystal TiB and NbB and changes with Nb, Ti, Al, and V solutes. The data is built into an interpolation formula for lattice and elastic constants of…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
We have applied the quantal hypernetted-chain equations in combination with the Rosenfeld bridge-functional to calculate the atomic and the electronic structure of compressed liquid-rubidium under high pressure (0.2, 2.5, 3.9, and 6.1 GPa);…
Structural studies on the icosahedral quasicrystals in Zn-Mg-Sc, Cu-Ga-Mg-Sc, and Zn-Mg-Ti alloys as well as their corresponding 1/1 cubic approximants, have revealed that these quasicrystals belong to a new structural group similar to…
High strain rate experiments performed on multi-walled carbon nanotubes and polycarbonate composites (MWCNT-PC) have exhibited enhanced impact resistance under a dynamic strain rate of nearly 2500/s with composition of only 0.5 to 2.0…
The structural, elastic, and electronic properties of ReN$_{2}$ are investigated by first-principles calculations with density functional theory. The obtained orthorhombic $Pbcn$ structure is energetically the most stable structure at…
Simple structures of MnX binary compounds, namely hexagonal NiAs and zincblende, are studied as a function of the anion (X = Sb, As, P) by means of the all-electron FLAPW method within local spin density and generalized gradient…
The complete set of structural parameters of the new series of compounds NiNb$_{2-x}$V$_x$O$_6$ ($0\leq x \leq 2$) with the unusual columbite-type structure is presented here. In the samples containing vanadium, this crystalline structure…
Almost all the polymer crystals have several polymorphic modifications. Their structure and existence conditions, as well as transitions between them are not understood even in the case of the 'model' polymer polyethylene (PE). For analysis…