Electronic states of dysprosium submonolayer films adsorbed on the W(100) surface

The unfilled electronic states of dysprosium submonolayer films absorbed on the W(100) surface are investigated using angle-resolved inverse photoelectron spectroscopy. It is shown that the energy position of the peak at 1.7 eV is independent of the angle of incidence of electrons onto the crystal surface. This specific feature is associated with electron transitions to the Dy 4f state located above the Fermi level. A correlation between the change in the energy position of this peak and the change in the work function with an increase in the absorbed dysprosium coverage suggests that the dipole moment of adatoms is affected by the dipole-dipole interaction.     

L'Étude de la Structure Électronique des Métaux des Terres Rares

In rare earth metals, one can neglect interactions between 4f shells centred on neighbouring sites. The conduction band is occupied by three sd electrons (eventually two in europium and ytterbium). These sd electrons are coupled to the f electrons through an interaction of the form where s _e is the spin of a conduction electron and Sf _i the spin of the ith f electron of a given ion. It is therefore possible to consider two groups of properties:

1. The ones, related to the nature of the conduction electrons, change very little through the series: this is the case of the crystalline structure, of the atomic volume.

2. The others, such as the magnetic properties, are related to the internal shells and vary with the filling of the 4f shell. Experiment shows a correlation between those two groups of properties. De Gennes formalism, essentially valid in the hypothesis of tightly bound 4f electrons, gives a satisfactory picture of the properties of the metals in the second half of the series, but it does not give as good a picture for the first rare earth metals, especially for cerium. In the cerium free atom, the 4f, 5d, 6s states have comparable energies and one might think that, in the trivalent metal, the 4f states are broadened in energy by resonances with the extended sd states, but still do not overlap from one atom to the other. They would then occupy virtual bound states analogous to the virtual bound states described by Blandin and Friedel for the transition impurities in noble metals.

An identical situation seems to occur in ytterbium under pressure: one observes a huge increase of the electrical resistivity which goes back to low values at very high pressures. This might also be the case of the actinide metals, especially of Plutonium, in which the 5f states begin to stabilize. So we have to consider two cases:

1. The 4f electrons occupy bound states.

2. The 4f electrons occupy virtual bound states.

In the first part (§ 2), we use de Gennes formalism for 4f bound states. The energy related to magnetic interactions is computed making the assumption of a spherical Fermi surface. A correlation between the crystalline structure and the magnetic properties shows up. In the second half of the series, one can neglect the crystalline field effects and the total energy is the sum of the magnetic term and of the elastic term due to the contribution of the conduction electrons. For every state of magnetic order, the crystalline structure is well defined, corresponding to the minimum of the total energy, and conversely. It is possible to explain in this manner:

1. The b.c.c. structure of europium, which is unusual for a divalent transition metal.

2. The variation of the c/a ratio of the h.c.p. structure both through the series and with temperature.

3. The anomalies in the thermal expansion coefficient observed below the magnetic order-disorder transitions.

4. The helix pitch of the magnetic configurations of this type.

The anomalies of the thermoelectric power observed at the transition points are related to the different dependences of the spin correlations above and below the transition temperatures. The agreement between theory and experiment is satisfactory. Some discrepancy can be attributed to the rather crude approximation of a spherical Fermi surface.

In the second part (§ 3), we deal with a situation where the 4f electrons occupy virtual bound states. These levels are very narrow, about 10^?2 ev wide, and separated in energy by the correlations between electrons. Using Blandin's formalism we calculate the electrical and magnetic properties associated with such a situation. Calculations lead to very strong magnetic coupling; the indirect interaction between magnetic ions is antiferromagnetic for first nearest neighbours, whereas in the case of 4f bound states it is ferromagnetic. Finally, it is possible to explain the properties of cerium and ytterbium.

1. In Cerium, the two first levels overlap at the Fermi level, in such a way that the f electron be almost entirely distributed in the first level.

2. In ytterbium, under pressure, the fourteenth level comes across and above the Fermi level. The maximum resistivity is obtained for a half filling of this level.

In the third part (§ 4), we attempt to apply this model of virtual bound states to plutonium, although in this metal, the 5f shells have a larger spatial extension than the 4f orbitals in rare earths. Anomalies in several physical properties of plutonium seem to indicate a magnetic transition at about 65° K, but no anomaly shows up in the magnetic susceptibility. Using a virtual bound state model associated with a very small polarization of the 5f states, it is possible to explain all the physical properties of plutonium. This model leads to a very small magnetic moment, that cannot be detected by experiment.     

SrRuO3的电子结构与磁性研究

用自洽的全势能线性丸盒轨道能带方法计算了氧化物体系SrRuO₃(SRO)的电子结构和磁性.对于理想的立方钙钛矿结构的计算得出的电子结构明显改善了已有的计算结果:每个元胞的磁矩为129μ_B,按原子球划分为084μ_B/Ru原子和011μ_B/O原子;Sr原子上的自旋磁矩几乎为零;费米能级处的态密度N(E_F)为435(states/Ryd/f.u.).关于实际的正交结构SRO,计算得出磁矩为108μ关键词： 过渡金属氧化物 电子结构 磁性     

单层正三角锯齿型石墨烯量子点的电子结构和磁性

采用基于密度泛函理论的广义梯度近似(GGA),对不同尺寸(N=2—11)的单层正三角锯齿型石墨烯量子点(Z_N -GNDs)的结构进行优化,得到与实验数据较好符合的晶格常数,进一步计算得到不同尺寸下体系的自旋多重度、磁矩、电子态密度以及自旋电子密度.结果表明:所有体系都呈现金属性,在尺寸较小的体系中量子尺寸效应对电子结构的影响比较明显;与单层石墨烯片一样,sp²杂化作用和非键态电子在量子点中仍起到非常重要的作用;费米能级上有自旋向上的电子分布,体系的 关键词： 石墨烯 量子点 电子结构 磁性     

Spin-polarized surface states on Fe-deposited Au(111) surface: A theoretical study

We have studied electronic structure of Fe-deposited Au(111) by performing ab initio density functional theory calculations. We find that the magnetic moment on the deposited Fe layer is enhanced as compared to that in bulk iron. We observe a large number of new states on the Fe-deposited surface — one of which is in the majority spin channel having similar dispersion to that on the clean surface, and others in the minority spin channel. The effective mass of electrons in surface states near the Fermi level increases on Fe deposition. The electronic properties are found to be insensitive to the stacking of near-surface layers. We need to use very thick slabs in our calculations to avoid splitting of surface states due to spurious interactions between the two surfaces of the slab. Using the local density of states profiles for different surface states, we conclude that in scanning tunneling microscope experiments one can detect two of the surface states — one in the majority channel below the Fermi level, and another in the minority channel appearing just above the Fermi energy. We compare our results to those from scanning tunneling spectroscopy experiments.     

Optical and electrical properties of amorphous arsenic

Amorphous arsenic prepared by plasma decomposition of arsine has been characterized using field-effect conductance, thermopower, optical absorption, and photoconductivity measurements. It is found that the Fermi level is located in a density of states ～ 10¹⁷ cm^?3 eV^?1 approximately in the center of the forbidden gap, that conduction occurs via electrons in extended states in the conduction band, and that the optical and photoelectrical properties are very similar to those of bulk a-As. It is concluded that a model involving a negative correlation energy for localized states is inappropriate for this material.     

Room temperature magnetism in MB<Subscript>6</Subscript> (M = Ca,Sr, Ba) films grown by pulsed laser deposition

Room temperature magnetism is reported in amorphous MB₆ (M = Ca, Sr, Ba) filmsgrown by pulsed laser deposition; these materials contain no d orf electrons normally associated with magnetic ordering. The magnetismis virtually anhysteretic, isotropic, temperature independent from 4 ? 300 K and saturatesquickly (<0.3 T) with applied field. It is shown that ferromagneticimpurities cannot account for the magnitude of the larger magnetic signals measured. Themagnetism is thought to be due to a defect-based impurity band, which can become spinsplit and result in high temperature Stoner ferromagnetism when the density of states atthe Fermi level is sufficiently high. The magnetic signals correspond to an average filmmagnetization in the range 10 ? 100 kA m^-1, but from analysis of the variationof the magnetic moment with film thickness, it is shown that the magnetism originatesmainly near the interface with the substrate.     

Electronic structure and magnetic properties of metastable SmCo<Subscript>7</Subscript> compound

The electronic density of states, spin-splittings and atomic magnetic moments of SmCO₇-compound have been studied using spin-polarized MS-Xα method. The results show that a few of electrons are transferred to Sm(5d⁰) orbital because of orbital hybridization between Sm and Co atoms in the compound. The exchange interactions between 3d and 5d electrons lead to the magnetic coupling between Sm and Co, and therefore, result in the long-range ferromagnetic order inside the SmCo₇ compound. There are negative exchange couplings occurring at some levels, which weakens the strength of average coupling around Co lattice. So, the Curie temperature and Co-moment of SmCo₇-decrease distinctly compared with pure Co. Compared with SmCo₅ compound, the disordered substitution of Co-Co “dumbbell-atom” pairs for Sm changes the local environment of Co lattice, which makes the 2e site bear negative magnetic moment. The strength of hybridization near Fermi level weakens and the free energy of the compound increases obviously. Thus, SmCo₇ is a metastable compound at room temperature. Considering the localization of 4f electrons and a few of 5d electrons arising from the orbital hybridization, the magnetic moment of Sm atom will be 1.61μ_B in SmCo₇ compound, which is in agreement with the experimental values of Sm³⁺ ion-moment and Sm atom-moment in metals.     

First-principles study of single intrinsic vacancy formation and its effect on the electronic density states and magnetic moment of V-doped ZnO

We calculated the formation energy of single vacancy in V-doped ZnO in different conditions (oxygen or zinc rich) by first principles. Effect of an intrinsic vacancy on the electronic density of states and magnetic moment of V-doped ZnO (Zn₁₅VO₁₆) with and without single vacancy was also calculated. Our calculation was performed by the CASTEP program within spin-polarized GGA approximation implemented in materials studio software. The formation energy showed that oxygen vacancy inclined to stay far from vanadium (V) and zinc vacancy preferred to stay at a position near V. The calculated formation energy also showed that a zinc vacancy may automatically occur but an oxygen vacancy may not appear automatically. Vanadium doping introduced spin-polarization around Fermi level. For an energy favorable vacancy, an oxygen vacancy had little effect on the electronic density of states. A zinc vacancy made the spin-polarization peaks around Fermi level broaden and decreased their magnitude. For the magnetic moment in energy favorable configurations, an oxygen vacancy had little effect on the magnetic moment; a zinc vacancy significantly decreased the magnetic moment (as high as 63.7%). Changes in magnetic moments were consistent with electronic density of states. Our calculation may interpret various experimental magnetic moment values. Our work also provided a reference for preparing V-doped ZnO-based dilute magnetic semiconductors.     

Abnormal phenomenon of source-drain current of AlGaN/GaN heterostructure device under UV/visible light irradiation

We report an abnormal phenomenon that the source-drain current (I_D) of AlGaN/GaN heterostructure devices decreases under visible light irradiation. When the incident light wavelength is 390 nm, the photon energy is less than the band gaps of GaN and AlGaN whereas it can causes an increase of I_D. Based on the UV light irradiation, a decrease of I_D can still be observed when turning on the visible light. We speculate that this abnormal phenomenon is related to the surface barrier height, the unionized donor-like surface states below the surface Fermi level and the ionized donor-like surface states above the surface Fermi level. For visible light, its photon energy is less than the surface barrier height of the AlGaN layer. The electrons bound in the donor-like surface states below the Fermi level are excited and trapped by the ionized donor-like surface states between the Fermi level and the conduction band of AlGaN. The electrons trapped in ionized donor-like surface states show a long relaxation time, and the newly ionized donor-like surface states below the surface Fermi level are filled with electrons from the two-dimensional electron gas (2DEG) channel at AlGaN/GaN interface, which causes the decrease of I_D. For the UV light, when its photon energy is larger than the surface barrier height of the AlGaN layer, electrons in the donor-like surface states below the Fermi level are excited to the conduction band and then drift into the 2DEG channel quickly, which cause the increase of I_D.     

Quantized electron accumulation states in indium nitride studied by angle-resolved photoemission spectroscopy

Electron accumulation states in InN have been measured using high resolution angle-resolved photoemission spectroscopy (ARPES). The electrons in the accumulation layer have been discovered to reside in quantum well states. ARPES was also used to measure the Fermi surface of these quantum well states, as well as their constant binding energy contours below the Fermi level E(F). The energy of the Fermi level and the size of the Fermi surface for these quantum well states could be controlled by varying the method of surface preparation. This is the first unambiguous observation that electrons in the InN accumulation layer are quantized and the first time the Fermi surface associated with such states has been measured.     

A possible mechanism for magnetar soft X-ray/γ-ray emission

Once the energies of electrons near the Fermi surface obviously exceed the threshold energy of the inverse β decay,electron capture(EC) dominates inside the magnetar.Since the maximal binding energy of the 3 P 2 neutron Cooper pair is only about 0.048 MeV,the outgoing high-energy neutrons(E k(n) > 60 MeV) created by the EC can easily destroy the 3 P 2 neutron Cooper pairs through the interaction of nuclear force.In the anisotropic neutron superfluid,each 3 P 2 neutron Cooper pair has magnetic energy 2μ n B in the applied magnetic field B,where μ n = 0.966 × 10 23 erg.G 1 is the absolute value of the neutron abnormal magnetic moment.While being destroyed by the high-energy EC neutrons,the magnetic moments of the 3 P 2 Cooper pairs are no longer arranged in the paramagnetic direction,and the magnetic energy is released.This released energy can be transformed into thermal energy.Only a small fraction of the generated thermal energy is transported from the interior to the surface by conduction,and then it is radiated in the form of thermal photons from the surface.After highly efficient modulation within the star’s magnetosphere,the thermal surface emission is shaped into a spectrum of soft X-rays/γ-rays with the observed characteristics of magnetars.By introducing related parameters,we calculate the theoretical luminosities of magnetars.The calculation results agree well with the observed parameters of magnetars.     

Electronic structure of UPd3 — A localized f compound

Various experiments on UPd₃, the analogue of the heavy fermion superconductor, UPt₃, have ascertained that there are two f electrons per U which are localized in a magnetic singlet state. Recently, both photoemission (PES) and de Haas-van Alphen (dHvA) experiments have been reported on UPd₃. To complement this experimental work, local density energy band calculations have been performed on UPd₃ where the f electrons have been treated as core states. The resulting density of states is found to be in good agreement with photoemission data. The theoretical Fermi surface is found to be more complex than current dHvA data indicate, but one can still unambiguously assign theoretical extremal orbits to the experimental data. Thus again, the data is consistent with a local f² configuration. Since the band calculations can explain the dHvA data in heavy fermion UPt₃ with the f electrons treated as band states, one finds that the Kohn-Sham ansatz for treating the f electrons as Bloch states breaks down between these two cases. This finding is confirmed by recent U(Pd_xPt_3-x) alloy experiments which show a sudden decrease in the specific heat coefficient when alloying these two compounds.     

Observing the lateral confinement of surface state electrons in room temperature stable metallic nanostructures

The lateral confinement of the surface state electrons of Cu(111) has been studied by Scanning Tunnelling Microscopy and Spectroscopy at low temperature. The confining nanostructures are Cu(111) islands embedded in a semiconducting Cu₃N(111) film which completely isolate them from each other. The standing wave pattern observed reflect the shape of the edge of the islands, i.e. the positions of the confining potential as long as the islands are larger than twice the Fermi wavelength of the surface electrons. The interference pattern in smaller islands is more complex, reflecting the collective behavior of the electrons. When the width of the islands is, at least in one dimension, smaller than the Fermi wavelength, there is a clear shift in the energy of the bottom of the surface band towards the Fermi level. The depopulation of the surface state produced by lateral confinement might have important consequences with respect to the reactivity of these nanostructures.Received: 15 December 2003, Published online: 10 August 2004PACS: 68.37.Ef Scanning tunneling microscopy (including chemistry induced with STM) - 73.20.At Surface states, band structure, electron density of states - 73.22.-f Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals     

Properties of a two-dimensional semimetal in a strong magnetic field

A system of two-dimensional electrons and holes ha s been investigated in a strong magnetic field, when it is sufficient to take into account only the ground Landau level. It has been shown that the interaction of electrons and holes can lead to an ordered state. In this problem, the exchange interaction in electron and hole subsystems is significant. The following two cases have been considered: (a) there are one electron and one hole valleys, and at some magnetic field strength, there exists an ordered state, as in an excitonic insulator; and (b) there exist one electron and two equivalent hole valleys (as in the experiment performed by Kvon et al. [1]), and the hole system has an ordered state of the Stoner ferromagnetic type in a specific range of magnetic field strengths. The spectra of elementary excitations of the Bose and Fermi types have been obtained. The Fermi excitations have a gap in the energy spectrum, whereas the Bose excitations in the ordered states begin with zero (to these excitations there corresponds an electric dipole moment). The self-consistent field approximation has been used, which is exact when the numbers of electrons and holes are equal to each other.     

Magnetic and electronic properties of NiAs-type chromium chalcogenides

We have computed spin-dependent energy bands, spin moments and density of states of NiAs-type CrX (X=S, Se and Te) chalcogenides using linear combination of atomic orbitals method within density functional theory as well as full potential augmented plane wave method. In addition, magnetic properties have also been computed using spin polarized relativistic Korringa-Kohn-Rostoker method. We have also obtained the first ever theoretical electron momentum densities of CrX compounds considering linear combination of atomic orbitals and compared the results with the isotropic Compton profiles measured using 20 Ci ¹³⁷Cs Compton spectrometer. The Fermi surface topology and magnetic properties are discussed in terms of majority and minority energy bands and density of states. In addition, to highlight the role of Cr (3d) electrons in such type of chalcogenides, we have also reported the magnetic Compton profile of CrTe using the Korringa-Kohn-Rostoker method.     

Itinerant electron surface magnetism

Although many experiments have been applied to study the surface magnetism, only a few give a direct and unambiguous answer to a so simple question as “what is the value of the surface magnetic moment”. Some examples of all these experiments are reviewed to show the main differences between two- and three-dimensional magnetism. Then we show that the magnetic moment can be enhanced near the surface in itinerant electron magnetism. This may be the case of He₃ atoms in confined geometries, or of transition metal surfaces or more generally when the local surface density of states at the Fermi level is much larger than the bulk one.     

Photoemission study of the adsorption of O2, CO and H2 on GaAs(110)

Ultraviolet photoemission spectroscopy with hv < 12 eV has been used to study O₂, CO, and H₂ adsorption on the cleaved GaAs(110) face. It was found that O₂ exposures above 10⁵ L(1LM = 10^?6 Torr sec) were required to produce changes in the energy distribution curves. At O₂ exposures of 10⁶ L on p-type and 10⁸ L on n-type an oxide peak is observed in the EDC's located 4 eV below the valence band maximum. On p-type GaAs, O₂ exposures cause the Fermi level at the surface to move up to a point 0.5 eV above the valence band maximum, while on n-type GaAs O₂ exposures do not remove the Fermi level pinning caused by empty surface states on the clean GaAs. CO was found to stick to GaAs, but to desorb over a period of hours, and not to change the surface Fermi level position. H₂ did not affect the EDC's, but atomic H lowered the electron affinity and raised the surface position of the Fermi level on p-type GaAs. A correlation is found in which gases which stick to the GaAs cause an upward movement of the Fermi level at the surface on p-type GaAs, while gases which stick only temporarily do not change the surface position of the Fermi level.     

Magnetic and electrical properties of the half-metallic ferromagnets Co2CrAl

This paper presents the results of measurements of the magnetic and electrical properties of the ferromagnetic alloy Co₂CrAl in two structural states: (i) after severe plastic deformation and (ii) after shortterm high-temperature annealing of the deformed specimens. The experiments have been performed at temperatures in the range from 2 to 900 K in magnetic fields H ≤ 50 kOe. The ferromagnetic Curie temperature T _C and the paramagnetic Curie temperature Θ have been determined (T _C = 305 K and Θ = 326 K), as well as the spontaneous magnetic moment μ _S and the effective magnetic moment μ_eff per molecule of the alloy (μ _S = 1.62 μ_B and μ _eff ² = 8.2 μ _B ² ). It has been shown that the magnetic crystalline anisotropy energy of the alloy is on the order of ～5 × 10⁵ erg/g. The specific features of the electrical properties are associated with the presence of an energy gap in the electronic spectrum near the Fermi level E _F and with the change in the parameters of the energy gap as a function of the temperature.     

Electronic structure of LaNi and its hydride LaNi H

The electronic structure of LaNi₅ and its hydride LaNi₅H₇ are obtained using the self-consistent cluster-embedding calculation method. The Fermi level of LaNi₅H₇ is 5.172 eV higher than that of LaNi₅. In both materials, the La 5d electrons locate nearby the Fermi levels, and make only a small contribution to the density of states (DOS) of the valence bands. There is no significant charge transfer from La to Ni in LaNi₅. But for LaNi₅H₇, there is a charge transfer of 1.16 electrons from La to H, and H atoms are combined mainly with Ni to form hybridized orbitals in the energy regions far below the Fermi level. An explanation of hydrogenation of LaNi₅ is proposed: It is easy for hydrogens to take off some localized La 5 d electrons near the Fermi level, and combine with Ni to form hybridized orbitals in lower energy regions. This process is therefore in favor of energy, and forces a lattice expansion until the Fermi level rises to zero. Received 13 July 2001 / Received in final form 10 December 2001 Published online 17 September 2002