Related papers: The planar-to-tubular structural transition in bor…
Black phosphorus thin films might offer attractive alternatives to narrow gap compound semiconductors for optoelectronics across mid- to near-infrared frequencies. In this work, we calculate the optical conductivity tensor of multilayer…
A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the…
Sensitivity of atomic transition frequencies to variation of the fine structure constant $\alpha=e^2/\hbar c$ increases proportional to $Z^2$ where $Z$ is the nuclear charge. Recently several lines of heavy ions Ge II, Sn II and Pb II have…
Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory,…
Quantitative thermodynamical, dynamical and magnetic properties of the solar and stellar plasmas are obtained by interpreting their emergent non-polarized and polarized spectrum. This inference requires the selection of a set of spectral…
The collective electronic excitation in planar sodium clusters is studied by time-dependent density functional theory calculations. The formation and development of the resonances in photoabsorption spectra are investigated in terms of the…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
Compact, lightweight, and energy-efficient cold atom systems are crucial for advancing quantum technologies, yet their realization remains constrained by the bulky optical and magnetic components required in current atom trapping…
Soft phonon behavior associated with a structural phase transition from the low-temperature-orthorhombic (LTO) phase ($Bmab$ symmetry) to the low-temperature-tetragonal (LTT) phase ($P4_{2}/ncm$ symmetry) was investigated in…
The structural, magnetic and resistive properties of (La1-yYy)FeAsO compounds (y = 0.10, 0.20, 0.30) have been investigated by means of X-ray and neutron powder diffraction as well as by resistivity measurements. The temperatures at which…
The adsorption of carbon monoxide on neutral iridium clusters in the size range of n = 3 to 21 atoms is investigated with infrared multiple photon dissociation spectroscopy. For each cluster size only a single v(CO) band is present with…
We systematically investigated electronic evolutions of non-symmorphic borophene with chemical environments that were realized by the ion exchange method. Electronic structures can be characterized by the topological $Z_2$ invariant.…
Charge trapping and formation of polarons is a pervasive phenomenon in transition metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we…
We present the theory, implementation, and benchmark results for a frozen natural spinors-based lower scaling four-component relativistic coupled cluster method. The natural spinors are obtained by diagonalizing the one-body reduced density…
Understanding the phase behaviour of mixtures continues to pose challenges, even for systems that might be considered "simple". Here we consider a very simple mixture of two colloidal and one non-adsorbing polymer species which can be…
A few-body cluster is a building block of a many-body system in a gas phase provided the temperature at most is of the order of the binding energy of this cluster. Here we illustrate this statement by considering a system of tubes filled…
The fully halogenated or hydrogenated B12X12 (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar structure. A previous study showed that a transformation from…
Thin films of VO$_2$ on different substrates, Al$_2$O$_3$ and SiO$_2$/Si, have been prepared and characterized from room temperature up to 360 K. From the band structure in the rutile metallic phase and in the monoclinic insulating phase…
Globular clusters cores harbour many low-mass X-ray binaries, cataclysmic variables, and millisecond pulsar binaries which are likely to have been formed via the process of tidal capture. Tidal capture binaries were originally thought to be…
We use advanced statistical tools of time-series analysis to characterize the dynamical complexity of the transition to optical wave turbulence in a fibre laser. Ordinal analysis and the horizontal visibility graph applied to the…