相关论文: Electronic stress tensor analysis of molecules in …
Two collective properties distinguishing the thin liquid water vapour interface from the bulk liquid are the anisotropy of the pressure tensor giving rise to surface tension and the orientational alignment of the molecules leading to a…
The interface between topological and normal insulators hosts metallic states that appear due to the change in band topology. While these topological states at a surface, i.e., a topological insulator-air/vacuum interface, have been studied…
Low-energy E < 2 eV electron elastic collisions with Ge, Sn and Pb atoms yield stable excited Ge-, Sn- and Pb- anions. The recent Regge-pole methodology is used with Thomas-Fermi type potential incorporating the crucial core-polarization…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
The electronic ground states of transition-metal dichalcogenides are strongly shaped by reduced dimensionality, yet the properties of atomically thin layers remain difficult to probe due to their small size and environmental sensitivity.…
We review the Bethe-Salpeter equation (BSE) approach to the calculation of electronic excitation energies of molecular systems. We recall the general Green's function many-theory formalism and give the working equations of the BSE approach…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
This study presents a finite element and virtual element (FE-VE) coupled method for thermomechanical analysis in electronic packaging structures. The approach partitions computational domains strategically, employing FEM for regular…
Electronic stopping cross section of tungsten for light ions was experimentally measured in a wide energy interval (20 to 6000 keV for protons and 50 to 9000 keV for helium) in backscattering and transmission geometries. The measurements…
In the framework of four-band envelope-function formalism, developed earlier for spherical semiconductor nanocrystals, we study the electronic structure and optical properties of quantum-confined lead-salt (PbSe and PbS) nanowires (NWs)…
X-ray powder diffraction and electrical resistivity measurements were performed on the tetragonal compound CeCoSi under pressure to elucidate the phase boundary of the pressure-induced structural transition and the change in the 4$f$…
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
Higher order parameters in the hard disk fluid are computed to investigate the number, the life time and size of transient crystal nuclei in the pre-freezing phase. The methodology introduces further neighbor shells bond orientational order…
A comprehensive study of selected properties of four (TiZrNbCu)_1-xNi_x (x \le 0.25) amorphous high entropy alloys (a-HEA) has been performed. The samples were ribbons about 20 \mum thick and their fully amorphous state was verified by…
The LnSbTe family is well known for hosting a plethora of intriguing characteristics stemming from its crystalline symmetry, magnetic structure, 4f electronic correlations and spin orbit coupling (SOC) phenomena. In this paper, we have…