相关论文: The covalent radii derived from the first-principl…

We present a reassessment of the radial abundance gradients of C, N, O, Ne, S, Cl and Ar in the Milky Way using deep spectra of 33 H II regions gathered from the literature, covering Galactocentric distances from 6 to 17 kpc. The distances…

First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…

Ab initio calculations including electron correlation are still extremely costly except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via…

The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…

The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles by different techniques. Its band-by-band decomposition appeared recently as a powerful tool…

We introduce a general implementation of the recently proposed homogenization theory [Tsukerman, J. Opt. Soc. Am. B 28, 577 (2011)] allowing one to retrieve all 36 linear constitutive parameters of any 3D metamaterial with parallelepipedal…

Van der Waals coefficients for the heteronuclear alkali-metal dimers of Li, Na, K, Rb, Cs, and Fr are calculated using relativistic ab initio methods augmented by high-precision experimental data. We argue that the uncertainties in the…

The HFR and AUTOSTRUCTURE atomic structure codes are used to compute complete data sets of level energies, wavelengths, A-values, and radiative and Auger widths for K-vacancy states of the Ne, Mg, Si, S, Ar, and Ca isonuclear sequences.…

Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the…

We present in this paper new and updated calculations of the ionization equilibrium for all the elements from H to Ni. We collected for these elements all the data available in the literature for the ionization and radiative plus…

We present a theoretical investigation on the electronic structure and properties of radium monochalcogenides, with chalcogens O, S, and Se, as well as the ionic species RaO +/-. Our approach combines fully relativistic and partially…

We present a posteriori error estimates for a recently developed atomistic/continuum coupling method, the Consistent Energy-Based QC Coupling method. The error estimate of the deformation gradient combines a residual estimate and an a…

We explore some concepts of module theory that derive from the notion of primeness, such as first modules, and extend them to more general environments. We also provide descriptions of simple left semiartinian rings, left local rings,…

A systematic global investigation of differential charge radii has been performed within the CDFT framework for the first time. Theoretical results obtained with conventional covariant energy density functionals and separable pairing…

The electron and hole effective masses of kesterite (KS) and stannite (ST) structured Cu_2Zn-IV-VI_4 (IV = Sn, Ge, Si and VI = S, Se) semiconductors are systematically studied using first-principles calculations. We find that the electron…

Group I elements - alkali metals Li, Na, K, Rb and Cs - are examples of simple metals with one s electron in the valence band. Under pressure these elements display unusually complex structural behaviour transforming from close-packed to…

Deep spectroscopy of the planetary nebula (PN) NGC\,6153 shows that its heavy element abundances derived from optical recombination lines (ORLs) are ten times higher than those derived from collisionally excited lines (CELs), and points to…

A new method is proposed to deduce the neutron radii of neutron-rich nuclei. This method requires measuring the reaction cross sections of both the neutron-rich nucleus and its stable isotope at the same energy on a proton target. Using…

Let V be a finite dimensional representation of the connected complex reductive group H. Denote by G the derived subgroup of H and assume that the categorical quotient of V by G is one dimensional. In this situation there exists a…

Light elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and scattered nature of ab initio datasets for light elements in…