Related papers: Stability, structural, elastic and electronic prop…
Trapped singly-charged ions can crystallize as a result of laser cooling. The emerging structure depends on the number of particles and on the geometry of the trapping potential. In linear multipole radiofrequency traps, the geometry of the…
We determine, by means of density functional theory, the stability and the structure of graphene nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and carbon dioxide. As in the case of hydrogen-terminated…
Despite several first principles studies, the relative stability of BN polymorphs remains controversial. The stable polymorph varies between the cubic (c-BN) and hexagonal (h-BN) depending on the van der Waals (vdW) dispersion approximation…
Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the…
The nucleon-nucleon interaction at short range is analyzed in terms of six-quark configurations on a base of numerical solutions of modified RGM equations. It is shown that in low partial waves L=0,1 the system has a two-channel character:…
The Fourier approach and theories of space groups and color symmetries are used to systematically generate and compare bicontinuous cubic structures in the framework of a Ginzburg-Landau model for ternary amphiphilic systems. Both single…
In this study we present a theoretical investigation of structural, electronic and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B$_{2}$N$_{4}$ and p-B$_{4}$N$_{2}$) and silver azide (p-AgN$_{3}$)…
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that…
Phagraphene (PhaG) is a quasi-planar 2D structure composed of $5-6-7$ ring sequence. We have investigated the structural and mechanical properties of phagraphene nanotubes (PhaNTs) through fully atomistic reactive molecular dynamics (MD)…
Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity and as hydrogen storage systems. In this work we have explored the structural,…
The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…
The structural, elastic and electronic properties of ReN are investigated by first-principles calculations based on density functional theory. Two competing structures, i.e., CsCl-like and NiAs-like structures, are found and the most stable…
The two-dimensional (2D) quantum spin system (CuCl)LaNb2O7 has a spin-singlet ground state with a gap of 2.3 meV, while the isostructural material (CuBr)LaNb2O7 displays collinear antiferromagnetic order at TN = 32 K. Here we report on the…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
Using density functional theory calculations, we have examined the structural stability, electronic, magnetic and optical properties of rectangular shaped quantum dots (QDs) of graphene (G), Boron Nitride (BN) and their hybrids. Different…
The formation of precipitated zirconium (Zr) hydrides is closely related to the hydrogen embrittlement problem for the cladding materials of pressured water reactors (PWR). In this work, we systematically investigated the crystal structures…