相关论文: The covalent radii derived from the first-principl…
Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure…
This study investigates the interplay between relativistic effects and electron correlation effects on the first ionization energies of heavy atoms (Au through Rn, Z = 79-86). We perform two complementary analyses: (1) comparing…
There is a long-standing discrepancy between different measurements of the electric and magnetic radii of the proton. Lattice QCD calculations are a well-suited tool for theoretical investigations of the structure of the nucleon from first…
The species with lower ionization energy than alkali atoms are referred to as superalkalis. Typical superalkalis include a central electronegative core with excess metal ligands. We propose a new series of non-metallic NnH3n+1+ superalkali…
We investigate the neutron number $(N)$ dependence of root mean square radii of point proton distribution (proton radii) of Be, B, and C isotopes with the theoretical method of variation after spin-parity projection in the framework of…
We report hard x-ray photoemission spectroscopy measurements of the electronic structure of the prototypical correlated oxide SrxCa1-xVO3. By comparing spectra recorded at different excitation energies, we show that 2.2 keV photoelectrons…
Classical Cepheids (CCs) are solid distance indicators and tracers of young stellar populations. Our aim is to provide iron, oxygen, and sulfur abundances for the largest and most homogeneous sample of Galactic CCs ever analyzed. The…
A survey of the experimental data on the charge and strong hadronic radii is given. A new, however preliminary value of the \Sigma^- charge radius allows to include also hyperons in the systematics. The presented data on the hadronic radii…
We present an {\em ab initio} study of the charge and matter radii of oxygen isotopes from $^{16}$O to $^{20}$O using nuclear lattice effective field theory (NLEFT) with high-fidelity N$^3$LO chiral interactions. To efficiently address the…
A first principles many-body approach is employed to calculate the band structure and optical response of nanometer sized ribbons of SiC. Many-body effects are incorporated using the GW approximation, and excitonic effects are included…
The group-IV diamond-structure elements are known to host a variety of planar defects, including {001} planar defects in C and {001}, {111} and {113} planar defects in Si and Ge. Among the {001} planar defects, the Humble defect, known for…
Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials (IPs) is a demanding theoretical task,…
The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…
The main result in this paper is to supply a recursive formula, on the number of minimal primes, for the colength of a fractional ideal in terms of the maximal points of the value set of the ideal itself. The fractional ideals are taken in…
The detection and subsequent characterisation of exoplanets are intimately linked to the characteristics of their host star. Therefore, it is necessary to study the star in detail in order to understand the formation history and…
We present a first-principles description of anisotropic materials characterized by having both weak (dispersion-like) and strong covalent bonds, based on the Adiabatic--Connection Fluctuation--Dissipation Theorem within Density Functional…
We present new measurements of the abundances of carbon and oxygen derived from high-excitation C I and O I absorption lines in metal-poor halo stars, with the aim of clarifying the main sources of these two elements in the early stages of…
Electronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although the total correlation energy in an atom…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…