相关论文: $3d$-electrons contribution to cohesive energy of …
We present a new non-perturbative model to describe the stopping power by ionization of the $d$-electrons of transition metals. These metals are characterized by the filling of the d-subshell and the promotion of part of the electrons to…
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc$-$Fe, constructed from…
We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of 3d transition metals. For small wave vectors, a plasmon peak is…
The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation.…
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
We present metal 3s x-ray photoelectron spectra of different transition metal oxides. The values of the 3s exchange splitting for the 3d metal oxides are given as a function of the 3d electron number in the ground state. The spectra were…
Tunneling of electrons through the barriers in heterostructures has been studied, within unified transfer matrix approach. The effect of barrier width on the transmission coefficient of the electrons has been investigated for different…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
It has been generally accepted that the threshold structure observed in the oxygen K edge X-ray absorption spectrum in 3d transition metal oxides represents the electronic structure of the 3d transition metal. There is, however, no…
The electron correlations in narrow energy bands are examined in framework of the Hubbard model. The single-particle Green function and energy spectrum are obtained in paramagnetic state at half-filling by means of new two-pole…
The multiconfiguration Dirac-Hartree-Fock theory is used to calculate the 3d9 2D3/2 - 2D5/2 transition energy for Co-like ions with Z = 28-100. We investigate how electron correlation, frequency-independent and -dependent Breit…
Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down…
Solid mercury in the rhombohedral structure is unbound within the self-consistent field (Hartree-Fock) approximation. The metallic binding is entirely due to electronic correlations. We determine the cohesive energy of solid mercury within…
Electron spectrum of 2D and 3D antiferromagnetic metals is calculated with account of spin-fluctuation corrections within perturbation theory in the s-f exchange model. Effects of the interaction of conduction electrons with spin waves in…
First principles calculations have been used to investigate the trends on the properties of isolated 3d transition metal impurities (from Sc to Cu) in diamond. Those impurities have small formation energies in the substitutional or double…
We study the role of electron correlations among Co 3d electrons contributing to the conduction band of a Kondo lattice compound, Ce2CoSi3, using high resolution photoemission spectroscopy and ab initio band structure calculations.…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
Tunneling of electrons through the barriers in heterostructures devices is investigated by using the unified Transfer Matrix Method. The effect of barrier width on electron transmission coefficients has also been examined for different…
The energy spectra of transition metal dichalcogenides are primarily influenced by the and orbitals. This results in a three-band model characterized by strong spin-orbit interaction. Investigating these bands using a projection into a…