Related papers: Face-Centered-Cubic B$_{80}$ Metal: Density functi…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…
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…
We present {\it ab initio} density-functional calculations of molecular solids formed from C$_{28}$-derived closed-shell fullerenes. Solid C$_{28}$H$_4$ is found to bind weakly and exhibits many of the electronic structure features of solid…
We investigate a supersolid state in hardcore boson models on the face-centered-cubic (FCC) lattice. The supersolid state is characterized by a coexistence of crystalline order and superfluidity. Using a quantum Monte Carlo method based on…
Despite the composition close to glassy forming alloys, face centered cubic (FCC) Co81.8Si9.1B9.1, designed based on Co9B atomic cluster (polyhedral), are synthesized as singlephase ribbons successfully. These ribbons, with grain sizes of…
The crystal structure of iron in the Earth's inner core remains debated. Most recent experiments suggest a hexagonal-close-packed (hcp) phase. In simulations, it has been generally agreed that the hcp-Fe is stable at inner core pressures…
A set of general constructing schemes is unveiled to predict a large family of stable boron monoelemental, hollow fullerenes with magic numbers 32+8k (k>=0). The remarkable stabilities of these new boron fullerenes are then studied by…
Dense QCD at zero temperature with a large number of colors is a crystal. We show that in the holographic dual description, the crystal is made out of pairs of dyons with $e=g=\pm 1$ charges in a salt-like arrangement. We argue that with…
Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…
We have found that a beryllium (Be) atom on nanostructured materials with H2 molecules generates a Kubas-like dihydrogen complex [H. Lee et al. arXiv:1002.2247v1 (2010)]. Here, we investigate the feasibility of Be-decorated fullerenes for…
A systematic first-principles study within density functional theory on the geometrical structures and electronic properties of unconventional fullerene C64 and its derivatives C64X4 (X = H; F;Cl;Br) has been performed. By searching through…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…
Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…
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…
A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Numerous mixed carbon boron fullerenes which are decorated with metal atoms were previously constructed by hand and proposed…
A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…