UV-photoemission study of barium,europium and ytterbium

Measurements are reported of the photoemission spectra and absolute yield of thin films of Eu, Ba and Yb for the photon energy range 2 to 21 eV. Transitions from the occupied 4f-states in Eu and Yb have been observed and the binding energies deduced. The excitation probability of the 4f electrons is found to be very low and an explanation based on their atomic-like nature is given. Transitions involving valence band states are compared with predictions based on published energy band schemes and the density of states for the unoccupied 5d band in Yb is deduced. The effect of chemisorbed oxygen on Ba and Eu surfaces is reported.     

UV-photoemission measurements on erbium and samarium

Photoemission measurements have been made on samarium and erbium in the photon energy range 4 to 21 eV. The photoelectron energy distributions are dominated by electron emission from valence band states whereas emission from 4f-states is unimportant. The width and energy of the occupied and unoccupied 5d-bands has been determined as well as the energy relative to the Fermi level of the bottom of the valence band. A model for the unscattered yield is presented allowing a determination of the hot electron scattering length for some rare-earths using available optical and photoemission data.     

Valence instability of uranium in U(Al1−x Gex)3

The electronic structure of U and Ge in the solid solutions U(Al_1−x Ge_x)₃ is investigated by measuring x-ray line shifts. It is shown that uranium has the mixed valence U³⁺ [Rn](5f ³)-U⁴⁺ [Rn](5f ²) over the entire composition range (0⩽x⩽1) and that the population of the uranium 5f shell increases by ∼0.28 5f electrons/U atom from UAl₃ (x=0) to UGe₃ (x=1). The electronic structure of Ge is close to the electronic structure of Ge metal over the entire composition range 0<x⩽1. No variation of the population of the Ge 4p shell is detected to within the experimental error (∼0.1 4p electrons/Ge atom) as the composition varies from x=0.2 to 1. It is established that the delocalization of a U 5f electron occurs as a result of its transition to the s or d band of the same uranium atom. Fiz. Tverd. Tela (St. Petersburg) 39, 1505–1508 (September 1997)     

Band mixing in narrow gap semiconductors

The interaction of conduction and valence bands in narrow gap semiconductors such as InSb and HgCdTe influences the position and width of subband energy levels in space-charge layers. While a nonzero width can only occur if electrons from the conduction band can tunnel into approximately degenerate states of the valence band the level shifts due to band mixing are always present. We present a Green's function treatment which allows in a simple way to discuss the dependence of band mixing effects on the parameters of thek·p-Hamiltonian in particular the band gap. The essential qualitative feature of the level shifts is adecrease of subband energy separation withdecreasing effective mass. This agrees with recent experimental results for Hg_1-x Cd _x Te.     

Spin-dependent photoabsorption at theL-edges of ferromagnetic Gd and Tb metal

The spin-dependent absorption of circularly polarized x-rays is studied at theL-edges of ferromagnetic Gd and Tb metal. At theL ₁-edge a spin-dependent part of the absorption coefficient of 10^–3–10^–2 is observed. Strong resonance absorption known as white line occurs at theL ₂- andL ₃-absorption onset. Correlated with it one finds large spin-dependent absorption effects with amplitudes of a few percent. The spin-dependent absorption spectra reflect the profiles of the spin densities of the states populated in the absorption process. Thep-states show spin densities correlated with the first two flat bands above the Fermi level. The spin density of thed-like states is concentrated in the energy range of the white line. In Gd a splitting of (0.5–0.6) eV of the unoccupied 5d spin up and spin down bands is indicated for both spin-orbit partners. In Tb a large dependence of the 5d spin density on the spin-orbit configuration is observed. The experimental results on the spin densities in Gd are compared with band structure calculations for the ferromagnetic ground-state. The theoretical and experimental spin density profiles agree well for thep-states but not for thed-states. The discrepancy concerning thed-states may be attributed to core-hole polarization effects in the absorption process.     

Investigation of the band structure of germanium chalcogenides by means of photoelectron spectroscopy

The valence band photoelectron spectra of amorphous GeS, GeSe and GeTe have been measured. The ultraviolet and X-ray excited spectra show three bands associated with bonding p-states, anti-bonding and bonding s-states, respectively. In the ultraviolet photoemission spectra the p-band shows a pronounced fine structure. Features of the valence band density of states estimated on the basis of a tightbinding model are in reasonable agreement with experiment. Some problems connected with the extension of the ionicity concept of Phillips and van Vechten to the IV–VI compounds are discussed.     

Coulomb interaction between conduction electrons andf-electrons in the Anderson impurity model

The influence of the Coulomb interaction between localf-electrons and conduction electrons on the dynamical properties off-electrons is investigated for the Anderson impurity model. An equation-of-motion technique is used to treat simultaneously the Coulomb interaction and the hybridization. We find that the Abricosov-Suhl resonance remains sharp but is reduced in size while the charge excitation peak of thef-electrons is broadened.     

The XPS valence band spectra of NbC

The x-ray photoemission valence band spectra of NbC have been measured and are compared with the x-ray emission spectra and with the results from band structure calculations. This comparison leads to a large enhancement of theC2 _p photoabsorption cross section (at=1,487 eV) compared to the value calculated for the free atom. The effect of the nonmetal vacancy in the valence band can be described very well with vacancy cluster calculations.     

Originalarbeiten / Travaux originaux / Original Papers

An account is given of a variational calculation to estimate the amplitudes of resonance factorsɛ in a recent theory to describe the enhancement of crystalline field potentials by conduction electrons in heavy rare earth metals. It is demonstrated that the values ofɛ obtained by minimising the energy of interaction between conduction electrons and rare earth ions are consistent with those previously used to form a comparison with experiment. These latter values were obtained by maximising theA ₂ ⁰ crystal field coefficient with respect toɛ. Consistency is exhibited in both the sign and order of magnitude of the resonance amplitudes and renders the theory parameterless. The values ofɛ show an approximate linear dependence with the number of electrons in the incompletef shell of the rare earth ions.     

Spin polarization dependent optical transition rates observed in the integer quantum Hall region

We report on a field-dependent photoluminescence (PL) emission rate for the transitions between band states in modulation-doped CdTe/Cd_1−xMg_xTe single quantum wells in the integer quantum Hall region. The recombination time observed for the magneto-PL spectra varies in concomitance with the integer quantum Hall plateaus. Furthermore, different PL decay times were observed for the two circular polarizations, i.e. for the transitions between the Zeeman split subbands of the Landau levels. We analyzed the data in comparison with the experimentally determined spin polarization of the conduction electrons and the Zeeman splitting of the valence band. Furthermore, we discuss the relevance of the spin polarization of the conduction electrons, the electron–hole exchange interaction and the spin-flip processes of the hole states for the PL decay time.     

Bethe-ansatz solution of a model for a mixed valent impurity with two magnetic configurations: II. Numerical solution of the thermodynamic equations

A mixed valence impurity with two magnetic configurations of total angular momentumJ ₂ andJ ₁=J ₂+1/2, respectively, coupled by conduction electrons with total angular momentum 1/2 via a hybridization matrix element is considered. The thermodynamic Bethe-ansatz equations derived previously are solved numerically for various values ofJ ₂. Thef-level occupation, the entropy, the magnetic susceptibility and the specific heat are obtained as a function of temperature for variousf-level positions. The magnetic field dependence is also discussed in the limit of integer valence (exchange model).Supported by the CONICET, Argentina     

B与N掺杂对单层石墨纳米带自旋极化输运的影响

通过第一性原理计算研究了具有锯齿状边沿并且具有反铁磁构型的单层石墨纳米带的自旋极化输运.研究发现,在中心散射区同一位置掺入单个B和N原子,尽管对整个体系磁矩的影响完全相同,但对两个自旋分量电流的影响却完全相反.掺B时,自旋向上的电流显著大于自旋向下的电流;而掺N时,自旋向下的电流显著大于自旋向上的电流.这是由于不管掺B还是掺N都将打破自旋简并,使得导带和价带中自旋向上的能级比自旋向下的能级更高.掺B引入空穴,使完全占据的价带变为部分占据,从而自旋向上的能级正好处于费米能级,使得电子透射能力更强、电流更大,而自旋向下的能级则离费米能级较远使电子透射的能力较弱.掺N则引入电子,使得原来全空的导带变为部分占据,从而费米能级穿过导带中自旋向下的能级,使得自旋向下的电子比自旋向上的电子透射能力更强. 关键词： 自旋极化输运 单层石墨纳米带 第一性原理 非平衡格林函数     

Geometric and electronic structure of epitaxial NbxTi1−xO2 on TiO2(110)

We have investigated the detailed geometric and electronic structure of MBE-grown Nb_xTi_1−xO₂ on TiO₂(110) by means of high-resolution transmission electron microscopy, X-ray photoelectron diffraction, ultraviolet and X-ray photoemission and electron energy loss spectroscopy. We find no measurable change in the NbO bond length relative to that for TiO bonds in TiO₂ in the dilute limit (x = 0.05), and that the epitaxial layers remain strained and coherent with the substrate for x ⩽ ≈ 0.3. However, significant dislocation generation occurs for x > ≈ 0.3. Nb substitution for Ti in the lattice introduces an additional valence electron per atom. The resulting density of states falls in the valence band region, but no new state density occurs in the either the band gap or conduction band. This result is in contrast to what occurs in the very dilute limit (parts per thousand), where Nb electrons occupy a shallow donor level near the conduction band minimum. Based on the electron counting rule, the extra Nb electrons form a non-bonding band which is degenerate with the valence band. The significance of these results for enhanced thermal and photochemistry on Nb_xTi_1−xO₂ surfaces vis a vis TiO₂ is discussed.     

Specific features of the electronic structure of the CeCu<Subscript>6</Subscript>, CePd<Subscript>3</Subscript>, CeSi<Subscript>2</Subscript>, and CeF<Subscript>3</Subscript> systems

The electronic structure of cerium systems, the hybridization of 4 f and outer-shell electrons, and the influence of the position of the localized 4 f level with respect to the Fermi level E _F in the conduction band have been investigated. The CeCu₆, CePd₃, CeSi₂, and CeF₃ systems have been studied using X-ray photoelectron spectroscopy. The densities of states have been calculated by the tight-binding linearized muffin-tin orbital method within the atomic sphere approximation, which takes into account the covalent character of bonds and the nonspherical distribution of the electron density. The results obtained from the calculations of the total density of states are in good agreement with the valence band X-ray photoelectron data for the systems under investigation. It has been shown that the differences in the properties of the cerium systems are determined by the specific features of their electronic structure. A strong interatomic interaction is characteristic of heavy-fermion systems.     

Valence band photoemission on metallic Ce systems

The valence band photoemission spectroscopy of metallic Ce systems is inspected with regard to the different models employed for the interpretation of the data. It is concluded, that contrary to general believe, in most systems higher lyingf-excitations within the 4f manifold are observed, and the observation of the Kondo resonance is difficult.     

Negative resistivity anomaly of unstable 4f impurities in metals

The minimum of the resistivity of dilute alloys with unstable Ce and Pr impurities is usually attributed to an abnormal increase of the spin scattering cross section of the inner 4f electron at low temperatures (4f Kondo effect). By comparison with the resistivity increments of stable rare earth impurities, we show that nearT=0 the anomalous increment is in fact consistent with simple potential scattering from the outer 5d6s valence electrons of fractional valent impurities. The observed decrease of the increment at elevated temperatures is too large to be due to 4f spin scattering in the unitarity limit or to a valence change. This decrease therefore implies some kind of shunting of the impurity potential scattering by an unknown mechanism connected with the valence instability of the impurity.     

First principles study of half-metallic ferromagnetism in Zn1−xEuxS

Density functional theory calculations by using both generalized gradient approximation (GGA) method and the GGA with considering strong correlation effect (GGA+U) for various Eu concentrations x (=0.00, 0.25, 0.50, and 0.75). It is found that after the Europium incorporation, a new localized band appears between the valence and conduction bands, which corresponds to the majority spin of Eu-4f states, the strong correlation effects is very important for the 4f orbit of the Eu atom in ZnEuS. We find that Zn_1−xEu_xS exhibits a half-metallic characteristic, and the ferromagnetic state is more favorable in energy than the antiferromagnetic state. Structural properties are determined from the total energy calculations, and we discuss the electronic structures, total and partial densities of states and local moments.     

Phonon induced instabilities in intermediate valence compounds

The coupling of 4f electrons and longitudinal optical phonons and its implications on different types of structural phase transitions in intermediate valence compounds is discussed within the framework of the periodic Anderson model. Two types of interactions are considered. First, the usual density type of coupling of 4f electrons and phonons leads to a weakly temperature dependent renormalization of the positionE ₀ of the 4f level with respect to the 5d band. Secondly, phonon induced 4f–5d interband transitions lead to a renormalization of the hybridization energyV of 4f and conduction electrons. For appropriate parameter values the latter effect gives rise to discontinuous changes of the occupation of the 4f state.The tendency towards a ferromagnetic or antiferromagnetic instability is essentially suppressed by the presence of phonons.The dependence of the susceptibility on temperature and onE ₀ is calculated and a jump is found whenever a discontinuous change of the occupation of the 4f state occurs.Work performed within the research program of the Sonderforschungsbereich 125, Aachen-Jülich-Köln     

Photoemission from Cerium systems

The analysis of the valence band photoemission spectra of Ce compounds is inspected. It is found that the data and the models agree in that they give a 4f hole state at a binding energy of 2 eV and a 4f band near (within 100 meV) the Fermi energy. The implications of photoemission data for the electronic structures of heavy fermion systems is discussed.