Interpretation of photoemission from Na (1 1 0)

A self-consistent calculation of the electronic structure of the Na (1 1 0) surface, using an embedding method to treat the semi-infinite system, gives a prominent surface resonance peak at 0.75 eV above the Fermi energy. The tail of this resonance extends below E_F at the surface, and it is suggested that surface photoemission from this tail is responsible for the peak in the photocurrent at E_F observed experimentally, A photoemission calculation, with a non-self-consistent surface potential, reproduces the enhancement of the peak as a direct transition moves through it.     

Optical properties and electronic structure of US

The optical properties of uranium sulphide single crystals have been determined for the first time. An excellent agreement is found between the structure in the optical spectrum and the results of a self-consistent cellular multiple scattering calculation. The results evidence that the 5? electrons form a resonance state at E_F and that the 5??6d coupling produces a dip in the 6d density of states near E_F which is responsible for many peculiar properties of US.     

On directly measuring relative Fermi energies of noble metals and their alloys

We present the first evidence of direct measurement of relative Fermi energies in alloys and between pure metals. From applying the “atomic” concept of core hole final state screening, the Auger energy shift of noble metal A equals E_F^A?E_F(x). High resolution Auger shifts in P_1?x^tCu_x,Au_xCu_1?x and Au_xAg_1?x demonstrate experimental verification of this simple relation. We find E_F^CuE_F^Au ? ? 0.2 eV, and E_F^Pt ? E_F^Cu and E_F^Ag ? E_F^Au.     

H2O interaction with clean and oxygen precovered Ni(110)

The interaction of water vapour with clean as well as with oxygen precovered Ni(110) surfaces was studied at 150 and 273 K, using UPS, ΔΦ, TDS, and ELS. The He(I) (He(II)) excited UPS indicate a molecular adsorption of H₂O on Ni(110) at 150 K, showing three water-induced peaks at 6.5, 9.5 and 12.2 eV below E_F (6.8, 9.4 and 12.7 eV below E_F). The dramatic decrease of the Ni d-band intensity at higher exposures, as well as the course of the work function change, demonstrates the formation of H₂O multilayers (ice). The observed energy shift of all water-induced UPS peaks relative to the Fermi level (ΔE_max = 1.5 eVat 200 L) with increasing coverage is related to extra-atomic relaxation effects. The activation energies of desorption were estimated as 14.9 and 17.3 kcal/mole. From the ELS measurements we conclude a great sensitivity of H₂O for electron beam induced dissociation. At 273 K water adsorbs on Ni(110) only in the presence of oxygen, with two peaks at 5.7 and 9.3 eV below E_F (He(II)), being interpreted as due to hydroxyl species (OH)^δ? on the surface. A kinetic model for the H₂O adsorption on oxygen precovered Ni(110) surfaces is proposed, and verified by a simple Monte Carlo calculation leading to the same dependence of the maximum amount of adsorbed H₂O on the oxygen precoverage as revealed by work function measurements. On heating, some of the (OH)^δ? recombines and desorbs as H₂O at ? 320 K, leaving behind an oxygen covered Ni surface.     

Incomplete relaxation and plasmon formation in the K emission band of copper

A method of calculating the effect of self-absorption in X-ray emission spectra and which is suitable for non-adiabatic excitation processes is presented. The Fermi-level E_F and the “true” profile of the electron-excited (20–40keV) CuKβ_2,5 band are determined. A deviation from the calvulated one-electron spectrum in the energy interval [-12 eV, -7 eV] below E_F is interpreted as a result of plasmon formation and Auger broadening. A pronounced disagreement is found also in the range [-1 eV, + 10eV]. Above E_F, a part of the intensity may be due to incomplete electron relaxation.     

Quantum size effects in the fermi energy and electronic density of states in a finite square well thin film model

The dependence of the Fermi energy, E_F, and the electronic density of states, ρ(E), of thin metallic films (L_z ≲ 50 Å) on film thickness, electron density, and potential well depth, is systematically investigated in a free-electron, finite square well model. Two size-dependent effects are observed: (1) oscillations in E_F and ρ(E) due to the size-quantization of the energy levels, and (2) changes in the mean values of these quantities, averaged over several oscillation periods, relative to their bulk values. The mean value of E_F is increased relative to its bulk value by as much as 5%–10% for physically reasonable well depths and typical metallic electron densities. For the special case in which the top energy level in the well is occupied, the mean value of E_F is equal to its bulk value. The mean value ofρ(E_F) can be either greater than or less than its bulk value, depending on the well depth. In contrast to the small amplitude oscillations in E_F, the oscillations in ρ(E_F) may have an amplitude as large as 25% of the mean value for sufficiently thin films. Accurate analytic expressions for the thickness dependence of the Fermi energy and density of states are derived.     

Camel's back induced stabilization of electron-hole liquids : GaP

A camel's back-like nonparabolicity of the longitudinal electron mass enhances the density of states and strongly stabilized an electron-hole-liquid. In GaP therefore the EHL density is doubled to 8.6 × 18¹⁸cm^?3 and the Fermi energy ratio E_F^h/E_F^e changes from 1.9 to 4.9. The theoretical binding energy agrees with the experimental E_B=17.5±3meV interpreting the luminescence at 2.30 eV as a superposition of liquid and plasma recombination radiation.     

The valence electronic structure of conducting pyrrole polymers: Evidence against a linear metallic chain picture

A UPS study of various conducting polypyrrole films is presented. Most of the valence band features can be explained by states derived from the orbitals of the pyrrole monomer and the associated anion molecules. In close vicinity of the Fermi energy, a density of states is observed which decreases linearly towards E_F. The corresponding states are introduced by oligomer formation. The π-electronic density at E_F is reduced by at least two orders of magnitude compared to ordinary sp-metals. The UPS spectra are consistent with short conjugation lengths and large amounts of disorder, but the corresponding defect states can not directly be observed.     

Surface electronic structure of the Cu(111)/Na adsorption system

An ab initio calculation of the surface electronic structure of the Cu(111)/Na adsorption is presented. The results are consistent with (a) the bulk Cu band structure, (b) the known properties of the clean Cu(111) surface and (c) the extremely narrow and intense photoemission peak observed at E_F for adsorbed Na.     

Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study

The effect of doping with Cr on the electronic structure and magnetism of Co₃Al has been studied by density functional calculations. It has been found that the Cr atom has a strong site preference for the B-site in Co₃Al. With the substitution of Cr for Co, the total densities of states (DOS) change obviously: A DOS peak appears at E_F in the majority spin states and an energy gap is opened in the minority spin states. The effect of Cr in Co₃Al is mainly to push the antibonding peak of the Co (A,C) atoms high on the energy scale and to form the energy gap around E_F, and also to contribute to the large DOS peak at E_F in the majority spin direction. The calculations indicate a ferromagnetic alignment between the Co and Cr spin moments. The calculated total magnetic moment decreases and becomes closer to the Slater–Pauling curve with increasing Cr content. This is mainly due to the decrease of the Co (A,C) spin moments. At the same time, the moments of Co (B) and Cr (B) only change slightly.     

Near EF electronic structure of heavily boron-doped superconducting diamond

We have performed soft X-ray angle-resolved photoemission spectroscopy (SXARPES) of a heavily boron-doped superconducting diamond film (T_c=7.2 K) in order to study the electronic structure near the Fermi level (E_F). Careful determination of measured momentum space that across Γ point in the Brillouin zone (BZ) and increase of an energy resolution provide further spectroscopic evidence that E_F is located at the highly dispersive diamond-like bands, indicating that holes at the top of the diamond-like valence band play an essential role for the conducting properties of the heavily boron-doped superconducting diamond for this boron-doping region (effective carrier concentration of 1.6%). The SXARPES intensities at E_F were also mapped out over BZ to obtain experimental Fermi surface sheets and compared with calculations.     

First-principles study on the electronic structures of iron phthalocyanine monolayer

The electronic band structure and magnetic properties of iron phthalocyanine (FePc) monolayer were investigated by using the first-principles all-electron full-potential linearized augmented plane wave energy band method. It is found that the ferromagnetic FePc monolayer is energetically more stable than the paramagnetic one. The exchange interaction, which splits the majority and minority bands, influences strongly on the electronic structure near the Fermi level (E_F). Magnetic moment of the central Fe atom is calculated to 1.95 μ_B. The range of the positive polarization of Fe site is larger in the out-of-plane than in the in-plane direction. The FePc ligand remains paramagnetic. The presence of states at E_F indicates the metallic character of FePc monolayer both for the paramagnetic and ferromagnetic states. However, the large density of states at E_F of the majority spins in the ferromagnetic state is expected to cause a phase transition to insulating antiferromagnetic state from the metallic ferromagnetic one.     

Influence of the boundary conditions on the fermi energy and density of states in a free-electron solid of sub-micron dimensions

Asymptotic expressions for the distribution of the eigenvalues of the Helmholtz-Schrödinger equation are used to anlyze the dependence of the Fermi energy, E_F, and the density of states, ρ(E), on sample size, shape, and electron density, in a free-electron model with Dirichlet boundary conditions. It is found that for very small samples E_F is increased relative to its asymptotic (i.e., bulk) value and ρ(E) is decreased relative to its bulk value. These effects are more pronounced for samples with low electron density and with a large surface-to-volume ratio. In general E_F and ρ(E_F) deviate significantly from their bulk values only for systems with fewer than 50,000 electrons and/or with linear dimensions of 100 Å or less. The use of smoothing functions to represent the density of states obtained from the exact eigenvalue distribution is also discussed. It is shown that an oscillating density of states leads to small cusps in the plot of E_F as a function of sample size. This is in qualitative agreement with the results of experiments on size-dependent oscillations in field emission from thin metallic films. Comparison is also made between photoemission experiments from thin films and other results obtained in this study.     

Adsorbate enhanced Ti-3d photoemission from layered TiSe2 surfaces

Angle resolved photoelectron spectra of 1T-TiSe₂ single crystals $\text{(}\text{h}\text{?}\text{ω = 21.2}\text{eV}\text{)}$ have been investigated as a function of exposure to H₂O, CO, N₂ and O₂ at room temperature. A significant enhancement of the Ti-3d emission near the Fermi energy E_F is observed for H₂O and CO exposures of several kL. As compared to the clean surface this emission extends over the entire Brillouin zone. The results indicate that by H₂O and CO adsorption the lowest d-subband is pulled below E_F possibly by local band bending. Additional relaxation effects at the surface associated with changes in d-band matrix elements may occur. The intensity of the Se-4p derived valence band emission down to 7 eV below E_F remains essentially unchanged.     

Study on the relations of sensitivity with energy properties for HMX and HMX-based PBXs by molecular dynamics simulation

Molecular dynamics simulation was applied to study the structure and energy properties of β-HMX (β-cyclotetramethylene tetranitramine) crystal and its composite PBXs (polymer-bonded explosives) with F₂₃₁₁ as a polymer binder under different temperatures and F₂₃₁₁ concentrations. The interface interaction energy of HMX and F₂₃₁₁, the interaction energy E_N–N between N atoms in N–NO₂ trigger bond in HMX molecules, and the cohesive energy density (CED) are presented and analyzed. A meaningful finding is that there exists correlation between E_N–N and the sensitivity of β-HMX and its composites, i.e. the less the E_N–N is, the larger the sensitivity is. Additionally, molecular interactions are inherently disclosed by using pair correlation function (PCF) to analyze the interfacial structure between (1 0 0)HMX crystal surface and F₂₃₁₁ molecular chain.     

A comment concerning the monotonous shift of the Fermi level with increasing temperature in semiconductors

The shift of the Fermi energy E_F with the temperature is analyzed for extrinsic semiconductors as a function of the compensation. Some limiting conditions are given for E_F shifting monotonously with temperature.     

The magnetized electron gas in terms of Hurwitz zeta functions

We obtain explicit expressions for thermodynamic quantities of a relativistic degenerate free electron gas in a magnetic field in terms of Hurwitz zeta functions. The formulation allows for systematic expansion in all regimes. Three energy scales appear naturally in the degenerate relativistic gas: the Fermi energy E_F, the temperature T and an energy related to the magnetic field or Landau level spacing, eB/E_F. We study the cold and warm scenarios, T⪡eB/E_F and eB/E_F⪡T, respectively. We reproduce the oscillations of the magnetization as a function of the field in the cold regime and the dilution of them in the warm regime.     

Temperature dependence of the interband absorption edge of copper

The optical absorption spectra of bulk copper measured by Pells and Shiga have been fitted by means of a model calculation in the interband edge region. The optical gap and the dipole matrix element of the L₃-L'₂(E_F) transition have been determined as a function of the temperature and a comparison with similar results obtained for silver and gold is presented.     

Specific heat anomaly of single phase YBa2Cu3O7-δ at superconducting transition temperature

The specific heat of single phase YBa₂Cu₃O_7-δ has been measured using non-adiabatic method between 4.2K and 120K. There is a specific heat anomaly Δc at 90K (about 3.2% of total specific heat) approximately, due to superconducting transition. From the measured value of ΔC and transition temperature T_c, the electronic density of state at Fermi level N(E_F) and Sommerfeld parameter γ calculated are 2.55±0.30states/eV.Cu-atom and 2.77±0.30 mJ/mole.K², respectively. The experimental result of N(E_F) is consistent with that of the band calculation by Mattheiss. The Debye temperature above T_c in this material deduced from Debye function is about 340K. Below 20K, the relation C=γ'T+βT³ is satisfied. But the value of γ' is smaller. That means, most of the electrons have formed superconducting Cooper pairs which give no contribution to specific heat below 20K.     

Evidence for an alkali-like conduction band in alkali graphite intercalation compounds

The valence bands of pure graphite and several alkali graphite intercalation compounds (AGIC's) were studied by UPS (hv = 21.2 eV). The most significant observation is an intensity peak at the Fermi energy E_F in the intecalation compounds. This peak is mainly due to alkali-like s-states. The density of states at E_F is enhanced by a factor of 30 compared to pure graphite. The alkali-like conduction bands in the first stage AGIC's are similar to those of pure alkali metals.