The structure of theL 2,3 VV-auger line of silicon and silicon compounds

TheL _2,3 VV Auger transitions of Si, SiO₂, and SiC have been measured and compared with the self-fold electron density of states. The data indicate that Auger matrix effects must be included to explain the structure of the Auger lines. A comparison with soft X-ray measurements of Wiech shows, that the measured Auger line shape is nearly identical with the self-foldK _β emission band. The selection rules for X-ray emission lead then to the conclusion that mostlyp-like valence electrons are involved in the Auger transition. This result indicates the relative importance ofs andp states in Auger transitions which is in accordance with theoretical calculations of Feibelman et al.     

Shape-driving effect of the proton 1/2[541] band in 171Ta

High-spin states in ¹⁷¹Ta were populated through the heavy-ion fusion-evaporation reaction ¹⁵⁷Gd (¹⁹F, 5n)¹⁷¹Ta at 105MeV beam energy. Lifetimes of the levels of the πh_9/21/2[541] band have been measured by using the Doppler shift attenuation method. The transition quadrupole moments ( Q_t) and the quadrupole deformation (β₂) have been extracted. Both β₂ and Q_t values decrease slightly with increasing rotational frequency. The average β₂ value of 0.26 is 18% larger than that of the πh_11/2 9/2[514] band. Total Routhian Surface calculations have been performed with the non-axial deformed Woods-Saxon potential and the predicted values of the quadrupole deformation β₂ are in good agreement with that deduced from our lifetime measurement. The shape-driving effect is discussed.     

Simulation of the electronic structure of simple oxides BeO and SiO2 and complex oxides Be2SiO4 and Be2SixGe1 ? xO4 with the phenacite structure

The ab initio numerical calculations of the electronic structure of simple oxides BeO and SiO₂ and complex oxides Be₂SiO₄ and Be₂Si _x Ge_{1 − x} O₄ with the phenacite structure have been performed using the electron density functional theory. The calculations indicate that the main feature of the systems under investigation is the presence of oxygen states in both the valence and conduction bands. The splitting of the bottom of the conduction band has been revealed in the electronic structure of the Be₂Si _x Ge_{1 − x} O₄ system. The splitting width is about 1.5 eV. The main contribution to the formation of a narrow subband of the conduction band comes from the 2s and 2p states of oxygen and the 4d state of germanium. Microscopic models of the spatial localization of the electron density on lower energy states of the conduction band of oxide crystals have been developed using the Wannier function technique. The reflection spectra of BeO, SiO₂, and Be₂SiO₄ have been analyzed. The reported calculations of the electronic structure imply the exciton nature of the 9.7-eV reflection peak in the Be₂SiO₄ crystal.     

Photoemission studies of single crystals of titanium carbide

The electron distribution in the valence band from single crystals of titanium carbide has been studied by photoelectron spectroscopy with photon energies h?ω = 16.8, 21.2, 40.8 and 1486.6 eV. The most conspicious feature of the electron distribution curves for TiC is a hybridization between the titanium 3d and carbon 2p states at ca. 3–4-eV binding energy, and a single carbon 2s band at ca. 10 eV. By taking into account the strong symmetry and energy dependence of the photoionization crosssections, as well as the surface sensitivity, we have identified strong emission from a carbon 2p band at ? 2.9-eV energy. Our results are compared with several recent energy band structure calculations and other experimental data. Results from pure titanium, which have been used for reference purposes, are also presented.The valence band from single crystals of titanium carbide have been studied by means of photoelectron spectroscopy, with photon energies ranging from 16.8 to 1486.6 eV.By taking into account effects such as the symmetry and energy dependence of the photoionization cross-sections and surface sensitivity, we have found the valence band of titanium carbide to consist of two peaks. The upper part of the valence band at 3–4 eV below the Fermi level consists of a hybridization between Ti 3d and C 2p states. The C 2p states observed in our spectra were mainly excited from a band about 2.9 eV below the Fermi level. The APW^5–9, MAPW¹⁰ and EPM¹¹ band structure calculations predict a flat band of p-character between the symmetry points X′₄ and K₃, most likely responsible for the majority of C 2p excitations observed. The C 2s states, on the other hand, form a single band centered around ?10.4 eV.The results obtained are consistent with several recent energy band structure calculations^{5–11, 13} that predict a combined bonding of covalent, ionic and metallic nature.     

Electronic structure of PbI2 from photoelectron spectra and the exciton problem

The valence band density of states for PbI₂ is determined from X-ray and u.v. induced photoelectron spectra. It is shown that the band derived from Pb 6s states is at 8 eV binding energy and not at the top of the valence bands as suggested by band structure and charge density calculations. A rigid shift in the predominantly iodine 5p derived bands to lower binding energy brings the band structure calculations into essential agreement with experiment. Pb 5d core level binding energies determined here are used to derive core level exciton energies of 0.7 eV from published reflectivity spectra.     

Muon catalyzed fusion and muon to 3He transfer in solid T2 studied by X-ray and neutron detection

X-ray and neutron measurements were carried out for muon catalyzed fusion and related phenomena in solid T₂. The X-ray originated from the μ^- to α sticking in muon catalyzed fusion; t + t + μ ^- → (μ ^- α) + 2n was measured for the first time, yielding K _α X-ray intensity of (μα) atom and the intensity ratio of K _β to K _α . Utilizing the phenomena of ³He accumulation in solid T₂, the X-ray in the μ^- transfer process from (tμ) to ³He was detected, providing a formation rate and radiative decay branching-ratio of (t ³Heμ) molecule. From fusion neutron measurements, estimated values were obtained for (ttμ) molecular formation rate as well as sticking probability ω_t in ttμ fusion. A possible new insight in t + t fusion reaction process at a low energy limit is also obtained. This revised version was published online in August 2006 with corrections to the Cover Date.     

Localization and symmetry of valence states in GaS

The valence electron states of layered semiconductor GaS were studied by polarizedK X-ray emission bands. The polarized gallium and sulphurK bands were calculated and GaK₂-bands were measured by the two crystal spectrometer. In the calculations the self-consistent pseudo-potential method was applied. Thep _x ,p _y p _z -character and localisation of valence electron states were identified. Comparison with the results of controversial interpretation of photoemission and tight binding calculations were done and analysed in detail.We are indebted to J. Mikkelsen from Xerox Research Center in Palo Alto for kindly sending us the GaS single crystals.     

A study of some potassium hexachlorometallate complexes using electron spectroscopy

X-ray photoelectron (ESCA) spectra of the core (Cl 2p K 2p and metal 4f, if present) and valence orbitals are reported for K₂ReCl₆, K₂OsCl₆, K₂IrCl₆· 3 H₂O, K₂PtCl₆, K₃MoCl₆, and K₂SnCl₆. The K 2p_{$\text{3}\text{2}$} binding energy was found to be nearly constant (292.7 eV) and that of Cl to increase very slightly with increasing atomic number for the third row transition metals. The chemical shifts of Re(IV), Os(IV), Ir(IV), and Pt(IV) relative to the metals were in qualitative agreement with atomic calculations utilizing configurations obtained from extended Hückel calculations. The valence spectra of the transition metal complexes exhibit a three-band structure. On the basis of MO results and intensity considerations the high binding energy band is assigned as a composite of the a_1g, e_g, 1t_2g MO's. The middle band represents the t_2u, 2t_1g MO's; and the low binding energy band the 2t_2g MO. Calculated nd orbital photoionization cross sections correlate reasonably well with the relative intensifies of the valence manifolds. Comparison of band separations and charge-transfer transition energies suggests that interelectronic repulsion and MO energy separation contribute about equally to the overall charge-transfer energy.     

Measurement of K β K /α values using proton beamvalues using proton beam

The Measurement of K _β K _/α intensity ratios are measured in some 3d shell elements by using a 2 MeV proton beam along with a high resolution Si(Li) detector. The present Measurement of K _β K _/α intensity ratios are in good agreement with Scofield modified theoretical values, thus supporting the basic assumptions in that theory. From the present Measurement of K _β K _/α intensity ratios, it is evident that due to chemical effects, the experimental Measurement of K _β K _/α intensity ratios will be increased while they will be decreased due to the presence of simultaneous M-shell vacancies which are produced due to proton excitation.     

Studies on energy band structure of NbC and NbN using DFT

Energy band structure of NbC and NbN are calculated using generalized gradient approximation (GGA) within density functional theory (DFT) including five high symmetry points W, L, Γ, X and K. The lowest band corresponds to 2s band of non metal (C and N) atoms and the next lowest band is formed by 2p nonmetal. The decomposing points of t _2g states (Γ ₂₅), e _g states (Γ ₁₂) and C or N 2p states (Γ ₁₅) show interesting behavior different from earlier reports.     

X-ray Photoelectron Spectroscopy of Sb2S3 Crystals

The paper presents the X-ray photoelectron spectra (XPS) of the valence band and core levels of semiconductor ferroelectric Sb₂S₃ single crystals, which show weak phase transitions and anomalies of various physical properties. The XPS were measured with monochromatized Al K _α radiation in the energy range 0-1450 eV and the temperature range 160-450 K. The valence band is located 0.8-7.5 eV below the Fermi level. Experimental results of the valence band and core levels are compared with the results of theoretical ab initio calculations of the molecular model of Sb₂S₃ crystal. The chemical shifts in Sb₂S₃ crystal for the Sb and S states are obtained. Results revealed that the small structural rearrangements at the phase transition T _c1 = 300 K shift the Fermi level and all electronic spectrum. Also, temperature dependence of a spontaneous polarisation shifts the electronic spectra of the valence band and core levels. Specific temperature-dependent excitations in Sb 3d core levels are also revealed.     

Valence band photoemission from in-situ grown GaAs(100)-c(4 × 4)

The electron structure of GaAs(100)-c(4 × 4) has been studied by means of angular-resolved photoelectron spectroscopy for photon energies (20–40) eV. The sample was prepared by molecular beam epitaxy in-situ at the BL41 beamline of the MAX I storage ring of the Max-lab in Lund. Photon energy variation helped in separating dispersing bulk features from nondispersing surface features in the energy distribution curves recorded at normal emission. Two sets of peaks were related to bulk transitions from the two topmost E(k _⊥) branches of the valence band of GaAs and one more set came from the surface state in the center of the 2D Brillouin zone. Good agreement was found between experimental bulk dispersion branches and theoretical calculations based on realistic final state dispersion. The surface state peak, hardly visible at 20 and 22 eV photon excitations, gets clearly enhanced at higher excitation energies. In contrast to earlier measurements of this kind, two major differences have been found: (i) clearly developed surface state peak just below the top of the v alence band, (ii) absence of a large peak in the electron energy distribution at around −6.5eV below the valence band top. Presented at the X-th Symposium on Suface Physics, Prague, Czech Republic, July 11–15, 2005.     

Studies on the valence electronic structure of Fe and Ni in Fe x Ni1−x alloys

K _β-to-K _α X-ray intensity ratios of Fe and Ni in pure metals and in Fe _x Ni_1−x alloys (x=0.20, 0.50, 0.58) exhibiting similar crystalline structure have been measured following excitation by 59.54 keV γ-rays from a ²⁴¹Am point source, to understand as to why the properties of permalloy Fe_0.2Ni_0.8 is distinct from other alloy compositions. It is observed that the valence electronic structure of Fe_0.2Ni_0.8 alloy is totally different from other alloys which may be attributed to its special magnetic properties.     

First-principles study on electronic structure of Sr2Bi2O5 crystal

The electronic structure of Sr₂Bi₂O₅ is calculated by the GGA approach. Both of the valence band maximum and the conduction band minimum are located at Γ-point. This means that Sr₂Bi₂O₅ is a direct band-gap material. The wide energy-band dispersions near the valence band maximum and the conduction band minimum predict that holes and electrons generated by band gap excitation have a high mobility. The conduction band is composed of Bi 6p, Sr 4d and O 2p energy states. On the other hand, the valence band can be divided into two energy regions ranging from −9.5 to −7.9 eV (lower valence band) and from −4.13 to 0 eV (upper valence band). The former mainly consists of Bi 6s states hybridizing with O 2s and O 2p states, and the latter is mainly constructed from O 2p states strongly interacting with Bi 6s and Bi 6p states.     

Band structure characteristics for CdP2 in the tetragonal modification

We have investigated the density of states for deep local centers and special points of the M₀ type in β-CdP₂ using amplitude modulation laser spectroscopy. We used impurity absorption of laser and probe radiation for these studies. We observed deep local centers with energy levels in the forbidden gap at a depth of 0.34 (d ₁ ), 0.43 (d ₂ ), 0.86 (d ₃ ), 1.45 (a ₁ ) from the bottom of the conduction band and M₀ points at a depth of 0.46 and 1.03 eV in the conduction band, and we also confirmed the presence of M₀ points at a depth of 0.35 eV in the valence band. Ukrainian State Pedagogical University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 64–68, April, 1998.     

Electronic properties of orthorhombic LiGaS<Subscript>2</Subscript> and LiGaSe<Subscript>2</Subscript>

We report theoretical calculations of the band structure and density of states for orthorhombic LiGaS₂ (LGS) and LiGaSe₂ (LGSe). These calculations are based on the full potential linear augmented plane wave (FP-LAPW) method within a framework of density functional theory. Our calculations show that these crystals have similar band structures. The valence band maximum (VBM) and the conduction band minimum (CBM) are located at Γ, resulting in a direct energy band gap. The VBM is dominated by S/Se-p and Li-p states, while the CBM is dominated by Ga-s, S/Se-p and small contributions of Li-p and Ga-p. From the partial density of states we find that Li-p hybridizes with Li-s below the Fermi energy (E _F), while Li-s/p hybridizes with Ga-p below and above E _F. Also, we note that S/Se-p hybridizes with Ga-s below and above E _F.     

Rotational structures in 123Cs

High-spin states in ¹²³Cs, populated via the ¹⁰⁰Mo ( ²⁸Si, p4n) fusion-evaporation reaction at E _lab = 130 MeV, have been investigated employing in-beam γ-ray spectroscopic techniques. Rotational bands, built on πg _7/2, πg _9/2 and the unique-parity πh _11/2 orbitals, have been extended and evolve into bands involving rotationally aligned ν(h _11/2)² and π(h _11/2)² quasiparticles. A three-quasiparticle band based on the high-K πh _11/2 ⊗ νg _7/2 ⊗ νh _11/2 configuration has also been observed. Total Routhian Surface (TRS) calculations have been used to predict the nuclear shape parameters ( β₂, β₄, γ) for the various assigned configurations. The assigned configurations have been discussed in the framework of a microscopic theory based on the deformed Hartree-Fock (HF) and angular-momentum projection techniques.     

Disordering of the electronic structure of YBaCuO amorphous films upon incorporation of crystalline clusters formed in laser-induced plasma into their composition

The effect of crystalline clusters formed in a laser-induced plasma on the optical properties of YBa₂Cu₃O_{6 + x} amorphous films prepared by pulsed laser deposition has been investigated. It has been demonstrated that an increase in the number of clusters leads to a gradual disappearance of interference fringes inherent in optically homogeneous media. Simultaneously, the incorporation of metallic and insulating clusters into the amorphous medium results in a decrease in the optical band gap E ₀ of the YBaCuO amorphous matrix from 1.28 to 1.06 eV and a considerable decrease in the probability of interband optical transitions with charge transfer O 2p → Cu 3d due to the loosening of the structure and generation of local stresses. It has been revealed that there is an additional band gap E ₁, which decreases from 0.25–0.30 eV to zero values with a decrease in the optical band gap E ₀. The additional gap has been interpreted as an energy gap between localized states that belong to the valence and conduction bands. A decrease in the density of electronic states in the narrow 3d band leads to the overlap of tails of the density of states, so that the band gap E ₁ becomes negative.     

First-principles energy band calculation for undoped and N-doped InTaO4 with layered wolframite-type structure

The electronic structures of undoped and N-doped InTaO₄ with optimized structures are calculated within the framework of the density functional theory. Calculated lattice constants are in excellent agreement with experimental values, within a difference of 2%. The valence band maximum (VBM) is located near the middle point on the ZD line and the conduction band minimum (CBM) near the middle point on the DX line. This means that InTaO₄ is an indirect-gap material and a minimum theoretical gap between VBM and CBM is ca. 3.7 eV. The valence band in the range from −6.0 to 0 eV mainly consists of O 2p orbitals, where In 4d5s5p and Ta 5d orbitals are slightly hybridized with O 2p orbitals. On the other hand, the conduction band below 5.5 eV is mainly composed of the Ta 5d orbitals and the contributions of In and O orbitals are small. The band gap of N-doped InTaO₄ decreases by 0.3 eV than that of undoped InTaO₄, because new gap states originating from N 2p orbitals appear near the top of the valence band. This result indicates that doping of N atoms into metal oxides is a useful method to develop photocatalysts sensitive to visible light.