Calculation of chemisorption energies of oxygen on narrow-gap semiconductors

Newns' self-consistent model for hydrogen chemisorption on transition metals is extended to calculate the chemisorption energy ΔE of oxygen on Si, Ge and III–V compounds. ΔE is found to depend on the widths of the energy gap and valence band, the crystal work function and the crystal plane, |ΔE₍₁₀₀₎|>|ΔE₍₁₁₁₎|. In general, larger ΔE's are associated with wider energy gaps.     

Millimeter-wave spectrum of the C4v molecule IOF5: l-type doubling of the kl = −1 transitions in the v11(E) = 1 state spectrum

Measurements of the rotational spectrum of the C_4v molecule IOF₅ are reported for the excited vibrational state v₁₁(E) = 1 for the transitions J13 ← 12, 14 ← 13, 16 ← 15, and 17 ← 16 (55–72 GHz) including the observation of the kl = −1 (q⁻), l-doubling effect. Detailed assignments of the E-state spectrum are presented based on the overlapping quadrupole structure. These data are analyzed together with earlier results for the excited vibrational state v₆(B₁) = 1 to give information concerning the ν₆(B₁)-ν₁₁(E) Coriolis interaction and the (Δl, Δk) = (2, 2) (q⁺) and (2, −2) (q⁻)l-resonance interactions. It is found that q₁₁⁻ = −2.57(10) MHz, |q₁₁⁺| = 0.094(20) MHz, Δ = ν₆ − ν₁₁ = 45.2(7) cm⁻, ζ_11,11^z = +0.18(1) and |ζ_6,11^y| = 0.73(4).     

Effect of secondary electrons on the yield of electron-stimulated desorption of neutral atoms under differently localized core-level excitations in a substrate

This paper reports on the results of a comparative analysis of the changes in the electron-stimulated desorption (ESD) yield of neutral particles from layers of alkali metal and Ba atoms deposited on the surface of a metal atop an oxygen (O/W, O/Mo) or germanium (Ge/W) film as a function of the incident electron beam energy E. The atomic yield q(E) is compared with the ionization cross sections of the core levels whose ionization potentials coincide with the ESD yield thresholds of the atoms. Three types of dependences q(E) are discussed, and the role of the secondary electrons generated in the electron-bombarded substrate for each type of the dependence of the ESD yield on E is elucidated. The analysis is based on the experimental studies performed by the authors in the recent years, starting from 1991. It is shown that the actual type of dependence q(E) is determined both by the actual localization of the atom excited by the electron beam and by the extent of localization of the core excitation resulting in ESD.     

Electronic states of (2 × 1) and (1 × 1) (111) surfaces of Ge,Si, diamond,GaAs and Ge on Si

The “dangling-bond” surface state dispersion curves, E(k), have been calculated for the (2 × 1) and (1× 1) (111) surfaces of Ge, Si, and diamond, for (1 × 1) GaAs, and for (2 × 1) Ge on Si. The calculations employ the sp³s1 empirical tight-binding model of Vogl et al. and the atomic relaxation of Feder et al. The surface state band gaps are in good agreement with optical-absorption and electron-energy-loss measurements for Ge and Si. For the assumed epitaxial geometry, Ge on Si is predicted to shift the dangling-bond states downward by ≈0.1 to 0.4 eV.     

Extrapolation from positive to negative energy of the Woods-Saxon parametrization of the n-208Pb mean field

The real part V(r); E) of the nucleon-nucleus mean field is assumed to have a Woods-Saxon shape, and accordingly to be fully specified by three quantities: the potential depth U_v(E), radius R_V(E) and diffuseness a_v(E). At a given nucleon energy E these parameters can be determined from three different radial moments [r^q]_v = (4π/A) ∝V(r; E)r^q dr. This is useful because a dispersion relation approach has recently been developed for extrapolating [r^q]_V(E) from positive to negative energy, using as inputs the radial moments of the real and imaginary parts of empirical optical-model potentials V(r; E) + iW(r; E). In the present work, the values of U_v(E), R_v(E) and a_v(E) are calculated in the case of neutrons in ²⁰⁸Pb in the energy domain −20 < E < 40 MeV from the values of [r^q]_V(E) for q = 0.8, 2 and 4. It is found that both U_V(E) and R_v(E) have a characteristic energy dependence. The energy dependence of the diffuseness a_a(E) is less reliably predicted by the method. The radius R_V(E) increases when E decreases from 40 to 5 MeV. This behaviour is in agreement with empirical evidence. In the energy domain −10 MeV < E < 0, R_V(E) is predicted to decrease with decreasing energy. The energy dependence of the root mean square radius is similar to that of R_V(E). The potential depth U_v slightly increases when E decreases from 40 to 15 MeV and slightly decreases between 10 and 5 MeV; it is consequently approximately constant in the energy domain 5 < E < 20 MeV, in keeping with empirical evidence. The depth U_v increases linearly with decreasing E in the domain −10 MeV < E < 0. These features are shown to persist when one modifies the detailed input of the calculation, namely the empirical values of [r^q]_v(E) for E > 0 and the parametrization [r_q]_w(E) of the energy dependence of the radial moments of the imaginary part of the empirical optical-model potentials. In the energy domain −10 MeV < E < 0, the calculated V(r; E) yields good agreement with the experimental single-particle energies; the model thus accurately predicts the shell-model potential (E < 0) from the extrapolation of the optical-model potential (E > 0). In the dispersion relation approach, the real part V(r; E) is the sum of a Hartree-Fock type contribution V_HF(r; E) and of a dispersive contribution ΔV(r; E). The latter is due to the excitation of the ²⁰⁸Pb core. The dispersion relation approach enables the calculation of the radial moment [r^q]_ΔV(E) from the parametrization [r^q]_w(E): several schematic models are considered which yield algebraic expressions for [r^q]_ΔV(E). The radial moments [r^q]_HF(E) are approximated by linear functions of E. When in addition, it is assumed that V_HF(r; E) has a Woods-Saxon radial shape, the energy dependence of its potential parameters (U_HF, R_HF, a_HF) can be calculated. Furthermore, the values of ΔV(r; E) can then be derived. It turns out that ΔV(r; E) is peaked at the nuclear surface near the Fermi energy and acquires a Woods-Saxon type shape when the energy increases, in keeping with previous qualitative estimates. It is responsible for the peculiar energy dependence of R_V(E) in the vicinity of the Fermi energy.     

Some quantum operators with discrete spectrum but classically continuous spectrum

We consider a number of simple quantum Hamiltonians H(?i?,x) with the following property: H(?i?,x) has discrete spectrum even though {(p,q) | H(p,q) <E} has infinite volume.     

Chemical shifts of the LIII absorption discontinuity of rhenium

Chemical shifts of the X-ray L_III absorption discontinuities of rhenium in some of its binary and ternary compounds have been studied using a bent crystal X-ray spectrograph. The chemical shifts (ΔE) are found to be governed by the effective charges (q) on the absorbing ions, which have been calculated using Suchet's theory. For the compound ReCl₅, however, the effective ionic charge cannot be calculated since the pentavalent radius of rhenium is not known. The ΔE, q plot has been used to determine the charges on the rhenium ions in ReCl₅ as well as in two ternary compounds KReO₄ and NaReO₄. Our work has enabled us to determine the ionic radius of pentavalent rhenium.     

Raman scattering and photoluminescence studies of two-dimensional electron systems in Ge/GaAs heterostructures

Resonant Raman scattering experiments on n-Ge/n-GaAs (100) heterostructures reveal transitions involving quasi-two-dimensional electron states in Ge-accumulation layers. The experiments were performed in the range of the E₁-gap of Ge. The electronic scattering transforms into E₁-luminescence as the laser energy is tuned above the resonance. Spectra obtained at higher excitation energies show luminescence bands associated with the E₁ and E₁ + Δ₁-gap of Ge. The latter results are compared with recent data for bulk heavily-doped Ge.     

Polarization effects and work function differences for transition metal surfaces: A perturbation LCAO MO approach

An analytical LCAO MO perturbation model has been developed for treating the polarization p-d contributions to the internal surface dipole moments of transition metal surfaces. The results are applied for treating changes in work functions (Ø) under chemisorption. The main conclusions are as follows. (1) Chemisorption of electropositive A (such as alkali metals) will always decrease Ø on all surfaces. (2) Chemisorption of electronegative A (such as H or halogens) can result in either increase or decrease in Ø depending on the nature of A and M. The smallest differences in A vs. M electronegativity are most likely to produce the paradoxical change ΔØ<0. The results obtained agree with experiment.     

Author index

The mean adsorption lifetimes of F, Cl and Br on (100) and (111) Mo surfaces have been obtained from the first order desorption kinetics observed in low converage conditions (θ < 10^?2 of a monolayer) using a pulsed ionic beam method. The mean adsorption lifetimes τ fit a general expression $\text{τ = τ}{}_0\text{exp}\text{(}\text{E}\text{kT}\text{)}$ in a large temperature range (1700–2400 K) allowing the determination of the binding energies E. The main results of this study are (1) the binding energies decrease from F through Br; (2) the binding energies on both (100) and (111) orientations are similar, E(F)～4.65 eV, E(Cl)～4.15 eV, and E(Br)～3.65 eV. These results are discussed and compared with those previously reported on (100) and (111) Nb and W surfaces. The close binding energies of F, Cl and Br on (100) and (111)^?Nb and Mo surfaces suggest that halogens have a different chemisorption behaviour with respect to O and N.     

Raman E 1, E 1+Δ1 resonance in unstrained germanium quantum dots

Raman scattering by optical phonons in unstrained Ge quantum dots obtained in GaAs/ZnSe/Ge/ZnSe structures was studied using molecular beam epitaxy. A shift in the E ₁, E ₁+Δ1 resonance energy due to the quantization of the spectrum of electron and hole states in quantum dots was observed. The properties observed were explained with the use of a simplest model of localization with allowance for the spectrum of Ge electron states.     

Time evolution of coherent ground-state correlations and the TDHF approach

We present a formalism and some of its applications aimed at describing RPA-like correlations on top of a time-dependent mean field. These correlations correspond to the zero-point oscillations of collective modes orthogonal to the TDHF trajectory. They are not the result of some instantaneous local RPA equations but they evolve freely from some given initial conditions. A generalized time-dependent generator coordinate (TDGCM) variational formulation leads to explicit equations of motion for both f(q, t) and |φ_q(t〉 in |ψ(t)〉 = ∝dqf(q, t)|φ_q(t)〉, the correlated time-dependent wave functions. The q-distorted Slater determinants |φ_q(t)〉, obey well known TDHF equations of motion while f(q, t) obey a time-dependent generator coordinate integral equation. This last one is further simplified by the assumption of gaussian overlaps for the correlations, so that one can then solve for the time dependence of the correlations by evaluating a few TDHF trajectories differing by small amounts in the collective variables q considered. This TDGCM method is applied in a one-dimensional TDHF scheme. Momentum, energy and breathing fluctuations are studied, as well as their mutual interaction. We find that the fluctuations can be enlarged by an order of magnitude over the values predicted by pure TDHF.     

The four quasi-particle 178Hf isomeric state,its excitation energy and multipolarities of deexciting transitions

The decay properties of the 31 y ¹⁷⁸Hf isomeric state have been investigated by means of a Ge(Li)-NaI(Tl) Compton suppression device and a Si(Li) detector, as well as with Ge(Li) and Ge(Li), intrinsic Ge and Si(Li) coincidence arrangements. From the E3 character of the unobserved isomeric transition (11.7 ≦ E_IT ≦ 16.7 keV), deduced from L-subshell and M/L ratios, I^π, K of the isomeric level was determined as 16⁺, 16. The {p[404] ↓ + p1514] ↑ + n[514] ↓ + n[624]↑}_16⁺ + four quasi-particle configuration was assigned to this level at 2447.5 ± 2.5 keV. As proposed earlier the isomeric E3 transition decays to the 13^? level of the band built upon the I^π = 8^? isomer. The |g_K?g_R| values derived from $\text{E}\text{2}\text{M}\text{1}$ ratios of interband transitions show that the 8^? isomer contains about 36 % of the p[404] ↓ + p[514] ↑ configuration and about 64 % of the n[624] ↑ + n[514] ↓ configuration.     

Charge-exchange reaction on 12C with 217 MeV 3He particles

Differential cross sections for the (³He, t) charge-exchange reaction have been measured on a ¹²C target with 217 MeV ³He particles. High energy tritons were detected using a thick Ge(Li) crystal (43 mm) and a 4 mm Si(Li) detector in an E-ΔE telescope. Microscopic DWBA calculations have been carried out, using the rather well known wave functions of the ¹²C levels from Gillet and Vinh-Mau. The sensitivity of this reaction to the different terms of the two-body effective interaction is discussed. A comparison of the (³He, t) and (³He, ³He') reactions populating analog final states is also presented. The two-step mechanisms (³He,α)(α, t) and (³He, d)(d, t) are introduced for the first two levels 1⁺(g.s.) and 2⁺(0.969 MeV) and the results emphasize the importance of such processes at high energy.     

Strengths of (p, γ) resonances in 33Cl, 35Cl and 28Si

Absolute strength measurements have been performed for the E_p = 580 and 588 keV ³²S(p,γ)³³Cl, E_p = 1214keV³⁴S(p,γ)³⁵Cl and E_p = 633 and 744 keV²⁷Al(p,γ)²⁸Si resonances with a Ge(Li) detector. Results are discussed with regard to the decay of isobaric analog resonances in ³⁵Cl and ³⁷Cl.     

Fröhlich 极化子的非经典基态

本文计及波矢 q,q' 声子间动力学关联效应,采用双模-压缩(声子)相干态作为再一次正则变换方案,基于Huybrechts变分近似,求解 Fröhlich 大极化子的非经典基态.由于双模-压缩(声子)相干态导致声子相干态-压缩声子态关联效应,相干参量 f_q 与双模压缩角 φqq' 关键词： 双模-压缩(声子)相干态 位移-声子压缩态 Frö hlich 极化子 非经典基态     

The gallium-site donors germanium and silicon in gallium phosphide

The node in the Bloch part of the electron wave function expected for a Ga-site donor in GaP removes the usual valley-orbit splitting and associated chemical shift. However, the T₂ ground state can still show a small spin-valley splitting into Γ₈ and Γ₇ states, as previously verified for the Sn donor. We find that the optical properties of the Ge and Si donors deviate appreciably from this “normal” behaviour. The Ge donor is anomalously deep, E_D ～ 202 meV, yet binds an exciton by ～63 meV consistent with the Haynes rule for neutral donors in GaP. We find that this exciton possesses the large oscillator strength, f～3.5 × 10^-3, Zeeman and piezo-optical splittings characteristic of a Γ₆, 1s(A₁) ground state, like a P rather than Ga-site donor. However, f and the exciton localization energy are consistent with expectation for E_D ～ 200 meV, as measured from the lowest set of X conduction band minima, if we assume a symmetric A₁-like wave function. A possible explanation for this unexpected result is advanced. The much shallower Si donor, E_D～82 meV, binds an exciton by only ～ 14 meV, also consistent with the Haynes rule. By contrast, we find this Ga-site donor to be normal except that our Zeeman and piezo-optical results indicate an inverted spin-valley splitting, about 25% of that for the still shallower Sn donor. We also discuss the numerous low-lying excited states, some anomalous phonon replicas in the Ge and Si donor bound exciton spectra and the magneto-optical properties of a sharp line near 2.24 eV, attributed to the decay of excitons bound to (S)_p-(Ge)_p donor-acceptor associates.     

On the normalization of the Gamov resonant wave function in the configuration space

The regularization of the normalization integral for the resonant wave function, proposed by Zeldovich, is valid only when |Req _res| > |Imq _res|. A new normalization procedure is proposed and implemented, which is valid when this condition fails. First, an arbitrarily normalized vertex function g(k) is calculated using the formula with the potential V(r) in the integrand. This Fourier integral converges for a potential with the asymptotics V(r) → constr ^?n exp(?μr) if |Imq _res| < μ/2. Then the function g(k) is normalized using the generalized normalization rule, which is independent of the resonance pole position. The proposed method is approved by the example of calculation for a virtual triton.