Influence of a magnetic field on the Jahn-Teller band effect in a conducting ferromagnet

A simplified model of the Jahn-Teller band effect in a conducting ferromagnet with two degenerate subbands with the peak density of states of itinerant electrons is considered. It is found that the martensite transition temperature in a narrow-band conductor as a function of the position of the Fermi level near the peak of the energy density of states varies nonmonotonically in the narrow spin electron subband. The magnetic field dependence of the martensite-austenite structural phase transition temperature in the ferromagnet is analyzed. The developed theory and calculated data for the electron density of states in Ni₂MnGa are used as the basis for estimating the variation of the martensite transition temperature with the magnetic field (?T _m /?H), which demonstrates a satisfactory agreement with experimental data for the Heusler alloy Ni_2+x Mn_1?x Fe_yGa_1?y .     

First-principles study of the sulfur K and L2,3 edges of transition metal disulfide monolayers,MS2 (M=Mo,W and Re)

By means of the energy loss near edge structure (ELNES) analysis, the electronic structures of layered transition metal disulfides were studied. In the framework of full potential linearized augmented plane wave method, ELNES spectra of sulfur K and L_2,3 edges of layered MoS₂, WS₂ and ReS₂ have been calculated at magic angle conditions, and compared with those of bulks and the only existing experimental fine structure. Compared to the bulks, the energy differences between the main peaks in sulfur K and L_2,3 edges of monolayers decrease due to the slightly larger bond lengths that it can be used as a fingerprint for monolayers. Sulfur K edges in monolayers include some main features originated from electron transition to p_z (π) and p_x+p_y (σ) states and their hybridization. The overall dispersions of the sulfur L_2,3 edges in all cases are similar to the d-symmetry density of states. The first two features in L_2,3 edge of bulks and monolayers can be attributed to electron transition of sulfur 2p to the both unoccupied 3s-like states of sulfur and 4d states of transition metal atoms. Due to the considerable amount of s states at the energy position of a shoulder like structure in L_2,3 edge of both bulks and monolayers, these structures can be assigned to the sulfur 2p electron transition to unoccupied sulfur 3s states. The other features at higher energies are due to the transition of sulfur 2p electrons to the d-symmetry states of sulfur. In addition, due to the considerable energy band gaps, it seems that the use of core–hole approximation is essential for accurate reproduction of ELNES features of transition metal disulfides.     

Influence of electric current and magnetic field on terahertz photoconductivity in Pb1 − x Sn x Te(In)

Photoconductivity of Pb_{1 ? x} Sn _x Te(In) solid solutions in the terahertz spectral range is defined by a new type of local electron states linked to the quasi-Fermi level. The paper deals with investigation of the influence of electric current and magnetic field on the amplitude of the terahertz photoconductivity in Pb_{1 ? x} Sn _x Te(In) alloys of different composition. It is shown that the density of local electron states responsible for the positive persistent photoconductivity decreases with increasing electric current via a sample, as well as with transition to the hole conductivity in samples with a high content of tin telluride (x > 0.26). It is found that the magnetic field dependence of the positive photoconductivity is non-monotonous and has a maximum. The maximum position in magnetic field is proportional to the terahertz radiation quantum energy. Mechanisms responsible for the effects observed are discussed.     

The atomic and electron structure of ZrO2

The atomic structure of amorphous and crystalline zirconium dioxide (ZrO₂) films is studied using X-ray diffraction and extended X-ray absorption fine structure techniques. The electron structure of ZrO₂ is experimentally determined using X-ray and UV photoelectron spectroscopy, and the electron energy band structure is theoretically calculated using electron density functional method. According to these data, the valence band of ZrO₂ consists of three subbands separated by an ionic gap. The upper subband is formed by the O2p states and Zr4d states; the medium subband is formed by the O2s states; and the narrow lower subband is formed predominantly by the Zr4p states. The bandgap width in amorphous ZrO₂, as determined using the electron energy loss spectroscopy data, amounts to 4.7 eV. The electron band structure calculations performed for a cubic ZrO₂ phase point to the existence of both light (0.3m ₀) and heavy (3.5m ₀) holes, where m ₀ is the free electron mass. The effective masses of band electrons in ZrO₂ fall within (0.6–2.0)m ₀.     

A comparative analysis of the spectral characteristics of triplet self-trapped excitons and F 2 centers in alkali halide crystals

A comparative analysis of the spectral characteristics of self-trapped excitons (STE) and F ₂ centers in the states with the same spin multiplicity is carried out. Based on the analysis, a criterion for the separation of the triplet-triplet (T-T) absorptive transitions in the electronic and hole components of the STE in any alkali halide crystal is proposed. It is concluded that inhomogeneities in the form of a homological cation or anion impurity in the nearest coordination shells of the spatial position of the STE, rather than hole, affect the spectral position of the T-T transitions in the electron component of the STE.     

Symmetry breaking and electron correlation in C603− fullerene anions

Effects of electron interactions in electronic states of C₆₀³⁻ with a rigid icosahedral nuclear skeleton are considered. Under a transition of the Hubbard potential to a long-range e-e potential within the Hartree-Fock approach, the minimum energy state with broken symmetry bifurcates from the symmetry state ⁴A_u, which is shown to be closely related to the electron correlation. The multiconfigurational structure of C₆₀³⁻ electronic states is calculated using analytical expressions derived for Cl matrix elements. The validity of the common one-electron-band approach for fullerides is discussed.     

Elimination of the mott interband s-d enhancement of the electrical resistance of nickel and platinum owing to the excitation of electrons by femtosecond laser pulses

The dependence of electrical, σ, and thermal, κ, conductivities of metals on the electron temperature T _e at high (～1 eV) T _e values has been calculated. The two-temperature states for which the temperature T _e of heated electrons exceeds the temperature T _i of ions in the crystal lattice result from the excitation of electrons by femtosecond laser pulses. It is well known that the existence of empty d levels with a high density of states near the Fermi surface (as, e.g., in nickel, platinum, and iron) leads to a pronounced enhancement of the electrical resistance (Mott, 1936). This is due to an increase in the statistical factor related to the electron transitions to the empty states induced by collisions with phonons. It is found that the excitation of the electron subsystem significantly reduces the electron-phonon scattering to unoccupied d states since the chemical potential μ(T _e ) rises above the upper edge of the d band. The decrease in the scattering probability leads to the anomalous behavior of the conductivity σ_el-ph, which increases with the temperature T _e . Such a behavior turns out to be inverse with respect to the usual situation in condensed matter.     

Identification of Cu(I) and Cu(II) oxides by electron spectroscopic methods: AES,ELS and UPS investigations

The externally prepared black-coloured copper oxide (T? 700 K, P_O2 ? 100 torr) on a Cu(100) surface is identified by electron spectroscopy as CuO. Compared to the red-coloured Cu(I) oxide (in situ oxidation at T ? 400 K, P_O2 ? 0.5 torr, ～ 10⁹ L), the He(I)- excited photoemisson from CuO reveals characteristic shake-up satellites 10–12 eV below E_F and a broadened emission from overlapping oxygen-induced 2p and Cu 3d states. From the AES and ELS results, in correlation with the data from core electron spectroscopy, chemical shifts of Cu 2p, Cu 3s and Cu 3p in CuO to higher binding energy and decreases in binding energy of the oxygen-induced states were deduced. The unoccupied electron states of Cu at 5 and 7.5 eV above E_F — postulated from the ELS results — are preserved in Cu₂O and CuO compounds. Annealing of the Cu(II) oxide at 670 K is accompanied by decomposition into Cu₂O due to the solid-state reaction following the scheme: 2CuO → 1/2 O₂ + Cu₂O.     

Some comments on the electronic properties of the surface space charge layer of copper phthalocyanine thin films

A simple analysis, using a theory of the surface space charge layer of semiconductors, of the published values of the work function φ and surface ionization energy Φ_s of copper phthalocyanine (CuPc) thin films was performed. Using a well known position of the Fermi level E_F within the band gap E_g the values of its absolute band bending eV_s and surface electron affinity X_s were determined. A small negative value of the absolute band bending eV_s = −0.17 ∓ 0.15 eV has been interpreted by the existence of the filled electronic surface states localized in the band gap below the Fermi level E_F. Such states were predicted theoretically for thin films and the crystalline surface of CuPc, and attributed to surface lattice defects of a high concentration.     

Magnetic-impurity states of electron in two-dimensional semiconductor structures

Electron states on an attractive center of small-radius r _c ? l (l = $\sqrt {\frac{{c\hbar }}{{eH}}} $ is the magnetic length) located in a two-dimensional structure are investigated in a uniform magnetic field H applied perpendicularly to the structure surface. The spectrum of magnetic-impurity (MI) particle states with an arbitrary moment projection on the direction H for Landau bands 0 ≤ N < l ²/r _c ² is derived in the approximation that mixing of Landau levels is weak. The dependence of the electron energy states on magnetic field, the layer thickness, and the impurity position are studied. It is shown that dimension lowering leads to a qualitatively different spectrum of MI states compared to the three-dimensional case [1]. A comparison of the obtained binding energy of the D ^? center with experimental data is performed.     

Critical temperature of metallic hydrogen sulfide at 225-GPa pressure

The Eliashberg theory generalized for electron—phonon systems with a nonconstant density of electron states and with allowance made for the frequency behavior of the electron mass and chemical potential renormalizations is used to study T _c in the SH₃ phase of hydrogen sulfide under pressure. The phonon contribution to the anomalous electron Green’s function is considered. The pairing within the total width of the electron band and not only in a narrow layer near the Fermi surface is taken into account. The frequency and temperature dependences of the complex mass renormalization ReZ(ω), the density of states N(ε) renormalized by the electron—phonon interactions, and the electron—phonon spectral function obtained computationally are used to calculate the anomalous electron Green’s function. A generalized Eliashberg equation with a variable density of electron states has been solved. The frequency dependence of the real and imaginary parts of the order parameter in the SH₃ phase has been obtained. The value of T _c ≈ 177 K in the SH₃ phase of hydrogen sulfide at pressure P = 225 GPa has been determined by solving the system of Eliashberg equations.     

Luminescence of impurity-bound excitons in corundum

The luminescence characteristics of M ³⁺: Al₂O₃ crystals, where M ³⁺ stands for an isoelectronic cation impurity with a filled electron shell, namely, Sc³⁺, Y³⁺, or La³⁺, were studied. The luminescence of excitons bound (BE) to these impurities was detected. The position of the BE energy states at the long-wavelength absorption edge as a function of the M ³⁺ ionic radius was established. The energies of the long-wavelength BE creation threshold and of the maximum of the BE luminescence band were approximated empirically by third-order polynomials of the Toyozawa polynomial type, which describes electron-phonon interaction. The energy and spatial structure of the BE was found to be similar to that of a self-trapped exciton (STE). The BE and STE states are separated by an energy barrier, and energy transfer from the STE to BE is frozen at low temperatures.     

Wake states of fast protons moving in an electron gas

Capture and loss from and to wake bound states into the electron gas are evaluated, using a self-energy formalism, for a swift proton moving at speed υ(υ ? υ₀ (Bohr velocity)) in an electron gas.     

Autoionization cross section of potassium atom excited by electron impact

The autoionization cross section of potassium atoms excited by electron impact is measured in the energy range from the first autoionization threshold at 18.72 eV to 202 eV. The data are obtained by deter-mining the total intensity of electron spectra resulting from the decay of the 3p ⁵ n ₁ l ₁ n ₂ l ₂ autoionizing states. The cross section has two maxima, 1.8 × 10^?16 and 2.2 × 10^?16 cm², at 21 and 32 eV, respectively. The excitation dynamics of autoionization states suggests that the first maximum is associated with the resonance character of the near-threshold excitation. The second maximum, as well as the behavior of the cross section at energies above 50 eV, reflects the dynamics of electron excitation of quartet and doublet autoionizing states. The measured autoionization cross section is compared with known data for the total single ionization cross section of potassium atom by electron impact. The relative contribution of the autoionization cross section to the total single ionization cross section is found to reach 30% at 32 eV.     

Recombination centers in phosphorous doped hydrogenated amorphous silicon

Optical absorption below the mobility gap of a-SiH_x:P films is derived from photoconductivity measurements and interpreted in terms of optical transitions from occupied localized states in the exponential valence band tail and dangling bond states 0.8 eV above the valence band edge to unoccupied free electron conduction band states. Collection efficiency measurements of Schottky barrier structures indicate that P doping introduces centers with large capture cross-section for holes.     

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.     

High resolution F1s absorption spectra of solid fluorides of 3d elements

The near-edge fine structure of the 1s absorption spectrum of fluorine atoms from solid-state fluorides of some elements belonging to the first-row transition series was studied for the first time with a high-energy resolution. The spectra were measured with the method of total electron yield by using the Russian-German beamline of monochromatized synchrotron radiation at the electron storage ring BESSY II. The fine structure in the spectra of these most ionic compounds of the 3d atoms is analyzed from comparison of their spectra with the absorption spectrum of fluorine in TiF ₆ ^2? molecular anions from the K₂TiF₆ crystal. The latter absorption spectrum is preliminarily identified by its simultaneous consideration with the 2p absorption spectrum of titanium in TiF ₆ ^2? and the spectrum of fluorine in PF ₆ ^? anions from the KPF₆ crystal and in free SF₆ molecules. The lowest free electronic states are shown to form due to covalent mixing of the 3d states of a metal atom with the 2p states of the nearest fluorine atoms.     

The effect of increasing the excitation level of the sodium atom on the structure of the NaArn polyatomic exciplexes

In this work, the geometrical structures, the formation energies, and electronic states of the Na(ms)Ar_n polyatomic exciplexes with m = 3-6 and n = 2-5 are studied by using a quantum-classical method. The interaction potential between an electronically excited sodium atom and argon atoms are calculated by using a one-electron model involving electron-Ar and electron-Na⁺ pseudopotentials, in which the Hamiltonian is diagonalized at every optimization step in the Basin Hopping algorithm. The relationship between the position of the electronically excited levels and the cluster geometry is investigated as a function of the excitation level and of the spatial extension of the excited electron orbital. We show that the equilibrium structures of the ground state Na(3s)Ar_n and those of the electronically excited states Na(4s)Ar_n, Na(5s)Ar_n, and Na(6s)Ar_n are significantly different. As a result of the detailed examination of the relationships between the geometrical structure and density distribution of the Na valence electron of the Na^∗Ar_n with n = 2-5 polyatomic exciplexes, we can see that for the Na(4s)Ar_n polyatomic exciplexes, the two extreme geometries, neutral Na(3s)Ar_n and ionic Na⁺Ar_n compete. It appears that none of them is the actual one. For Na(5s)Ar_n and Na(6s)Ar_n the valence electron is very weakly bound to the ionic core and described by a more diffused orbital so that the geometry and the formation energies of this excited state called Rydberg states converge towards those of the ionic cores.