On the electronic structure of liquid transitional metals

The density of states of a narrow non-degenerate (s) band is studied in the tight binding approximation. In the first part, we relate its successive moments to correlation functions of increasing order, averaging over atomic pairs overlap integrals. This method could be, in principle, extended to the d band of liquid transitional metals. In a second part we discuss the values of the first moments and compare them to those of the solid. Then, using some approximations for the n atom correlation functions, we obtain different approximate forms of the density of states.     

On the electron band structure of liquid metals

The electronic structure and the density of states of simple liquid metals is discussed on the basis of a nonlocal and energy-dependent pseudopotential of the Phillips-Kleinman type. As an example we treat lithium. To calculate this pseudopotential we need to know the states and the eigenvalues of the liquid metal ion cores. For these quantities we use: first, the core data of the free atom; second, of the free ion; third, the data we have determined from the measured phonon dispersion curves. The deviations between the band structures, the density of states as calculated with these pseudopotentials and those of free electrons are considerable.     

液态金属结构研究新进展

文章介绍了用内耗方法研究金属液态结构的新进展，发现了随温度变化金属液态结构发生不连续的变化，并经差热分析、X射线衍射等实验证实了这种变化．这对认知金属液态结构提供了新的实验依据。     

Electronic structure of liquid metals

A review is given of the electronic structure of liquid metals. The theoretical formalism is developed in terms of the density matrices of the system, and the conditions under which these can be obtained are described, and the limitations found at present. The experimental material is then reviewed and it is shown how experimental results are interpreted in terms of values and averages over the density matrices.     

液态金属结构研究新进展

文章介绍了用内耗方法研究金属液态结构的新进展,发现了随温度变化金属液态结构发生不连续的变化,并经差热分析、X射线衍射等实验证实了这种变化.这对认知金属液态结构提供了新的实验依据.     

Bonding and the electronic structure of the actinide metals

The electronic configurations of the 15 actinide metals from actinium to lawrencium have been determined using a phenomenological model based on the metallic radius, the crystal structure, the melting temperature and the enthalpy of sublimation. The above properties can be related to the electronic configuration which account for their anomalies. It can be shown that transberkelium metals are divalent and that from protactinium to plutonium, 5f electrons are band electrons. The hitherto unknown values of the enthalpies of sublimation and melting temperatures have been calculated.     

On singularities of electronic state density in liquid metals and disordered metallic alloys

We have performed a qualitative consideration of the problem of structurally dependent singularities of the density of electronic states,N(E), in disordered metallic systems: liquids, glasses and alloys. The appearance of Kohn anomalies atq ₀2K _F (q ₀ being the maximum position of the structure factorS(q);K _F , the Fermi momentum) in thermodynamic properties of liquid and amorphous metals is analyzed. It has been shown that the appearance of these contributions is due to the presence of a diffuse (inelastic) part ofS(q) and that they are no analogs of the Van Hove singularities (VHS) in crystals. The corollary of the hypothesis about the quasicrystalline structure of liquids, i.e. the appearance of blurred VHS's inN(E), is treated. A strict solution of the problem of the Gaussian static disorder effect on the VHS in crystalline alloys is presented. A new energy scale in the relaxation time and, consequently, in kinetic coefficients has been revealed.     

On the use of the one-component-plasma model for the structure factors of liquid metals

It is demonstrated that the perturbative correction, appearing in the structure factor of the simple liquid metals in the one-component-plasma model, is important and may have to be calculated more rigorously than by the usual semi-non-local or local pseudopotential theory.     

On the electronic specific heat of transition metals

A simple framework to calculate the electronic specific heat enhancement is presented and applied to the case of the electron-electron interaction in transition metals. A substantial contribution has been found in iron and niobium.     

Absence of first order electronic transitions in liquid metals

High pressure shock wave data on a wide variety of metals indicates that electronic transitions are continuously distributed in the liquid phase and accompanied by melting maxima. A qualitative explanation for this behavior is suggested.     

Ab initio many-body treatment of the electronic structure of metals

We propose and apply a combination of an ab initio (band-structure) calculation with a many-body treatment including screening effects. We start from a linearized muffin-tin orbital (LMTO) calculation to determine the Bloch functions for the Hartree one-particle Hamiltonian, from which we calculate the static susceptibility and dielectric function within the standard random phase approximation (RPA). From the Bloch functions we obtain maximally localized Wannier functions, using a method proposed by Marzari and Vanderbilt. Within this Wannier basis all relevant one-particle and unscreened and screened Coulomb matrix elements are calculated. This yields a multi-band Hamiltonian in second quantization with ab initio parameters, for which screening has been taken into account within the simplest standard approximation. Then, established methods of many-body theory are used. We apply this concept to a simple metal, namely lithium (Li). Here the maximally localized Wannier functions turn out to be of the sp³-orbital kind. Furthermore, only the on-site contributions of the screened Coulomb matrix elements are relevant, and a generalized, four-band Hubbard model is justified. The screened on-site Coulomb matrix elements are considerably smaller than the band width because of which it is sufficient to calculate the selfenergy in weak-coupling approximation. We compare results obtained within the screened Hartree-Fock approximation (HFA) and within the second-order perturbation theory (SOPT) in the Coulomb matrix elements for Li and find that many-body effects are small but not negligible even for this simple metal.     

On the electronic structure of graphite

Comprehending investigations of the electronic structure of polycrystalline as well as monocrystalline graphite have been performed by means of X-ray emission, self absorption and X-ray induced photoemission techniques. On the basis of these combined investigations a model for the determination of the relative cross sections for the photoemission process has been established and applied to graphite, where it yields _s / _p =32. The anisotropy and polarization of the CK-radiation of monocrystalline graphite is discussed in terms of the binding properties of the graphite lattice. The predictions are verified by measurements of the CK-emission employing a crystal monochromator which acts simultaneously as a nearly perfect analyzer for the polarization of the monochromatized radiation. By means of the self absorption technique the unoccupied part of the conduction band has been investigated.     

On the electronic density of states of the transition metals

A superposition model is suggested to describe the electronic density of states curves of binary alloys with the aid of those of the component metals. It is based on a charge transfer between the different atomic cells. The application of this model to different spectroscopic methods studying the density of states brings up the question of the localizing and averaging properties of the corresponding experiments.     

On the electronic density of states of the transition metals

XIS measurements of the elements Ir, Pt and Au are reported. High precision and reproducibility is obtained by the application of a “π/2-method” which approximates a Bragg angle of 90° at the dispersing crystal. Theoretical densities of states exist for Pt and Au. The agreement with the measured isochromats is good. A rigid-band model for Ir, Pt, and Au is ruled out by the measurements. Rather they suggest (combined with results of photoemission experiments) a narrowing of thed-bands from Ir through Pt to Au. Moreover, thed-band of Ir lies relative to thesp-band at a lower energy than thed-bands of Pt and Au. A fitting parameter concerning the experimental resolution is explained and considered as a possible indication of localization for XIS.     

On the electronic contribution to the surface energy of metals

An expression for the exchange and correlation contributions to the surface energy of metals is derived using the dielectric formulation of the electron gas. The result which is obtained in the infinite barrier model for the surface is exact within the RPA and include the off-diagonal character of the response function.     

Relations between structure factors in liquid metals

Relations between the electron-electron, electron-ion and ion-ion structure factors in metals for the arbitrary wave vector are obtained in the adiabatic approximation, assuming weak coupling between the electron and ion components.     

Radial band structure of electrons in liquid metals

The electronic band structure of a liquid metal was investigated by measuring precisely the evolution of angle-resolved photoelectron spectra during the melting of a Pb monolayer on a Si(111) surface. We found that the liquid monolayer exhibits a free-electron-like band and it undergoes a coherent radial scattering, imposed by the radial correlation of constituent atoms, to form a characteristic secondary hole band. These unique double-radial bands and their gradual evolution during melting can be quantitatively reproduced, including detailed spectral intensity profiles, with our radial scattering model based on a theoretical prediction of 1962. Our result establishes the radial band structure as a key concept for describing the nature of electrons in strongly disordered states of matter.     

On the electronic structure of Krogmann salts

It is shown that many of the properties of KCP above any Peierls' transition may be predicted from a non-empirical localized orbital calculation of the electronic structure.