Related papers: Solid-state chemistry of glassy antimony oxides
By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…
We investigate the Hubbard model on the anisotropic triangular lattice as a suggested effective description of the Mott phase in various triangular organic compounds. Employing the variational cluster approximation and the ladder…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Site-specific information on how adenosine triphosphate in the aqueous phase (ATP$_{(aq)}$) interacts with magnesium (Mg$^{2+}_{(aq)}$) is a prerequisite to understanding its complex biochemistry. To gather such information, we apply…
A phase diagram of argon based upon percolation transition loci determined from literature experimental density-pressure isotherms, and simulation values using a Lennard-Jones model shows three fluid phases. The liquid phase spans all…
Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…
X-ray amorphous manganese oxides were prepared by reduction of sodium permanganate by lithium iodide in aqueous medium (MnOx-I) and by decomposition of manganese carbonate at moderate temperature (MnOx-C). TEM showed that these materials…
At high pressure, bismuth acquires a complex incommensurate host-guest structure, only recently discovered. Characterizing the structure and properties of this incommensurate phase from first principles is challenging owing to its…
We monitor the transformation of a liquid into an amorphous solid in simulations of a glass forming liquid by measuring the variation of a structural order parameter with either changing temperature or potential energy to establish the…
We consider the vortex structure of a rapidly rotating trapped atomic Bose-Einstein condensate in the presence of a co-rotating periodic optical lattice potential. We observe a rich variety of structural phases which reflect the interplay…
We study the pattern of three state topological phases that appear in systems with real Hamiltonians and wave functions. We give a simple geometric construction for representing these phases. We then apply our results to understand previous…
The tight-binding model is closely associated with the modified random-phase approximation to thoroughly explore the electron-electron interactions in trilayer AB-stacked graphene. The intralayer and interlayer atomic/Coulomb interactions…
Two-dimensional many-body quantum systems can exhibit topological order and support collective excitations with anyonic statistics different from the usual fermionic or bosonic ones. With the emergence of these exotic point-like particles,…
Vortex is a topological defect with a quantized winding number of the phase in superfluids and superconductors. Here, we investigate the crystallized (triangular, square, honeycomb) and amorphous vortices in rotating atomic-molecular…
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…
In this paper the amorphous/solid to disorder liquid structural phase transitions of an anomalous confined fluid is analyzed using their local fractal dimension. The model is a system of particles interacting through a two length scales…
Many nanoelectronic devices rely on thin dielectric barriers through which electrons tunnel. For instance, aluminium oxide barriers are used as Josephson junctions in superconducting electronics. The reproducibility and drift of circuit…
Using a modified Lennard-Jones model for anisotropic particles, we present results of molecular dynamics simulation in two dimensions. In one-component systems, we find crystallization, a Berezinskii-Kosterlitz-Thouless phase, and a…
We discuss and illustrate the appearance of topological fermions and bosons in triple-point metals, where a band crossing of three electronic bands occurs close to the Fermi level. Topological bosons appear in the phonon spectrum of certain…
Recent studies (J. Alloys Compd. 695 (2017) 2661) of the electronic structure and properties of $(TiZrNbCu)_{1-x}$$Ni_{x}$ (x$\leq$0.25) amorphous high entropy alloys (a-HEA) have been extended to x=0.5 in order to compare behaviours of…