Si中S~0/Se~0,S~0/Te~0和Se~0/Te~0对的电子结构

利用紧束缚近似下的格林函数方法,讨论了Si中硫属元素混对杂质(即 S~0/Se~0,S~0/Te~0和Se~0/Te~0)基态的电子结构。混对杂质在Si禁带中引入两个A_1能级,其中成键性的A_1能级位置在反键性的A_1能级之上。数值计算得到的混对杂质能级与实验符合得相当好。理论分析表明,在Si中测到的那些未定的比最近邻混对杂质能级更浅的能级 (S~0/Se~0(X_1),S~0/Te~0(X_1),Se~0/Te~0(X_1)…)不是由非最近邻位型的混对杂质引入的。本文还指出了一个极性分子放入Si晶体中,两个不同原子间s波函数的转移方向与通常极性分子相反,并讨论其物理原因。     

关于B-0→K-0π0衰变过程研究

系统地计算B^0→K^0π^0衰变过程的强子矩阵元，它包括领头阶因子化部分，αs修正的硬胶子交换部分和软胶子交换部分．其中软胶子交换部分，无论在量子色动力学(QCD)因子化方法中，还是在微扰QCD中都不能进行计算．用光锥QCD求和规则系统地计算了这部分贡献．并发现在该衰变道中软胶子交换部分与领头阶因子化部分以及αs修正的硬胶子交换部分有相同的数量级，因此不能忽略．最后计算了该衰变过程的分支比，计算结果与实验结果相一致．     

Indentation studies on 〈1 0 0〉, 〈0 0 1〉 and 〈1 0 1〉 face of ammonium dihydrogen phosphate (ADP) single crystals: A novel nonlinear optical material

In the present work, Vickers microhardness measurements were carried out on different faces i.e. (1 0 0), (0 0 1) and (1 0 1) of ammonium dihydrogen phosphate (ADP) single crystals grown by slow evaporation solution technique at room temperature in the load ranging from 0.2 to 2 N. The obtained results show that the load independent hardness values are 0.8, 0.7 and 0.66 GPa, respectively at different faces of ADP crystal. From the crack length measurements, the fracture toughness values (K_c) was estimated using Evans and Anstis model and the present studies suggest that Evans model is more relevant when compared to Anstis model. The load variation of some mechanical properties viz. brittle index number (B_i) and yield strength (σ_y) for ADP have also been calculated for the first time.     

Long-range chemical interactions in solid-state reactions: effect of an inert Ag interlayer on the formation of L10-FePd in epitaxial Pd(0 0 1)/Ag(0 0 1)/Fe(0 0 1) and Fe(0 0 1)/Ag(0 0 1)/Pd(0 0 1) trilayers

The effect of 0, 0.5, and 1?μm-thick Ag interlayers on the chemical interaction between Pd and Fe in epitaxial Pd(0?0?1)/Ag(0?0?1)/Fe(0?0?1)/MgO(0?0?1) and Fe(0?0?1)/Ag(0?0?1)/Pd(0?0?1)/MgO(0?0?1) trilayers has been studied using X-ray diffraction, ⁵⁷Fe Mössbauer spectroscopy, X-ray photoelectron spectroscopy, and magnetic structural measurements. No mixing of Pd and Fe occurs via the chemically inert Ag layer at annealing temperatures up to 400?°C. As the annealing temperature is increased above 400?°C, a solid-state synthesis of an ordered L1₀-FePd phase begins in the Pd(0?0?1)/Ag(0?0?1)/Fe(0?0?1) and Fe(0?0?1)/Ag(0?0?1)/Pd(0?0?1) film trilayers regardless of the thickness of the buffer Ag layer. In all samples, annealing above 500?°C leads to the formation of a disordered Fe_xPd_1?x(0?0?1) phase; however, in samples lacking the Ag layer, the synthesis of Fe_xPd_1?x is preceded by the formation of an ordered L1₂-FePd₃ phase. An analysis of the X-ray photoelectron spectroscopy results shows that Pd is the dominant moving species in the reaction between Pd and Fe. According to the preliminary results, the 2.2?μm-thick Ag film does not prevent the synthesis of the L1₀-FePd phase and only slightly increases the phase’s initiation temperature. Data showing the ultra-fast transport of Pd atoms via thick inert Ag layers are interpreted as direct evidence of the long-range character of the chemical interaction between Pd and Fe. Thus, in the reaction state, Pd and Fe interact chemically even though the distance between them is about 10⁴ times greater than an ordinary chemical bond length.     

The γ-Fe formation in epitaxial Cu(0 0 1)/Fe(0 0 1) thin films by the solid-state synthesis: Structural and magnetic features

The γ-Fe formation in epitaxial Cu(0 0 1)/Fe(0 0 1) bilayers with the annealing temperature increasing has been studied. Using Mössbauer spectroscopy, X-ray diffraction, and magnetic analysis, structural and chemical characterization of the interface between cooper and iron layers has been performed. After annealing at 850 °C and subsequent cooling to room temperature, paramagnetic γ-Fe(0 0 1) precipitates with an average size of 30 nm coherent to a Cu(0 0 1) matrix form. Conditions of intermixing and the γ-Fe formation at the Cu/Fe interface are explained in terms of the solid-state synthesis in thin films. Specific features of the martensitic transition γ↔α are discussed.     

Supersymmetric Box Contributions toe + e −→Z 0 h 0 ande + e −→A 0 h 0

Within the MSSM we calculate the electroweak 1-loop box contributions to the processese ⁺ e ^–Z ⁰ h ⁰ ande ⁺ e ^–Z ⁰ h ⁰. We present detailed results for c.m. energies and as well as for tan =2 and tan =50. The box contributions to the processe ⁺ e ^–Z ⁰ h ⁰ are, depending on and tan , of the order –2 to –20% and toe ⁺ e ^– A ⁰ h ⁰ of 2 to 10%.     

TheC-metric withm = 0,e ≠ 0

TheC-metric with parametersm = 0,e 0 is transformed to Weyl form; the sources then appear as a spherical cap of chargee, and an uncharged semi-infinite line mass. Next, the Weyl metric is enlarged by a further transformation. The enlarged space-time has as its source two uniformly accelerated charged caps. In an appropriate approximation, the electromagnetic field components of this solution are identical to those of the Born solution of classical electrodynamics.     

氨分子在0_0~0和2_0~1带的选择光离解

本文利用脉冲紫外激光(UV)选择激发氨分子到A~1A″_2电子激发态的两个最低振动能级υ′_2=0和υ′_2=1(ν_2振动),然后检测新生态H原子的飞行谱(TOF),研究了氨分子的光碎片动力学。光谱证实了最近所测的离解能D_0~0(H-NH_2)=4.645eV;绝大多数生成的NH_2(X~2B_1)基处于非振动激发,但是具有围绕a惯性轴的高度转动激发。通过NH_3(A)的υ′_2=1光离解产生的NH_2(X)基具有较高的内部激发,并且显示了在N=K_a转动能级上的反转布居。     

Surface studies of 2,4-pentanedione on γ-Al2O3/NiAl (1 0 0) and NiAl (1 0 0)

The chemical compound 2,4-pentanedione (Hacac) has been shown to etch the oxidized metal surfaces metals such as copper and nickel, but not their unoxidized surfaces. Here it is shown that on the γ-Al₂O₃/NiAl (1 0 0) surface (oxidized NiAl (1 0 0)) etching of aluminum occurs at 170 K and 750 K. Reflection-absorption infrared spectroscopy (RAIRS) is used to show that Hacac binds to both the clean, metallic and oxidized surfaces, but decomposition and combustion products dominate on the metallic surface and no etching occurs. The binding process that involves a deprotonation reaction of the enol species was identified by redshift in the carbonyl peaks and the appearance of an Al-H peak observed in the IR spectrum. The implication of these results is that there is both an unusual low temperature and high temperature etching of the alumina by bound acac.     

Search for the rare decays K(L)→π0π0μ+μ- and K(L)→π0π0X0→π0π0μ+μ-

The KTeV E799 experiment has conducted a search for the rare decays, K(L)→π(0)π(0)μ(+)μ(-) and K(L)→π(0)π(0)X(0)→π(0)π(0)μ(+)μ(-), where the X(0) is a possible new neutral boson that was reported by the HyperCP experiment with a mass of (214.3 ± 0.5) MeV/c(2). We find no evidence for either decay. We obtain upper limits of Br(K(L)→π(0)π(0)X(0)→π(0)π(0)μ(+)μ(-)) < 1.0 × 10(-10) and Br(K(L)→π(0)π(0)μ(+)μ(-)) < 9.2 × 10(-11) at the 90% confidence level. This result rules out the pseudoscalar X(0) as an explanation of the HyperCP result under the scenario that the dsX(0) coupling is completely real.     

Pure annihilation decays of B_s~0→a_0~+a_0~- and B_d~0→K_0~(*+)K_0~(*-) in the PQCD approach

We study the CP-averaged branching fractions and the CP-violating asymmetries in the pure annihilation decays ofB _s~0→a_0~+a _0~-andB _d~0→K_0~(*+)K_0~(*-),where a_0[K_0~*]denotes the scalar a_0(980) and a_0(1450)[K_0~*(800)(ork)and K_0~*(1430)],with the perturbative QCD factorization approach under the assumption of two-quark structure for the a_0and K_0~*states.The numerical results show that the branching ratios of theB _d~0→K_0~(*+)K_0~(*-)decays are in the order of 10~(-6),while the decay rates of theB_s~0→a_0~+a _0~-modes are in the order of 10~(-5).In light of the measured modes with the same quark components in the pseudoscalar sector,namely,B _d~0→K~+K~-and B_s~0→p p~(+-),the predictions for the considered decay modes in this work are expected to be measured at the Large Hadron Collider beauty and/or Belle-Ⅱ experiments in the (near) future.Meanwhile,it is of great interest to find that the twist-3 distribution amplitudes φ~S and φ~T with inclusion of the Gegenbauer polynomials for the scalar a_0(1450) and K_0~*(1430)states in scenario2 contribute slightly to the branching ratios while significantly to the CP violations in the B_d~0→K_0~*(14 30)~+K_0*(14 30)~-and B_s~0→a_0(1450)~+a_0(1450)~-decays,which indicates that,compared to the asymptotic φ~Sand φ~T,these Gegenbauer polynomials could change the strong phases evidently in these pure annihilation decay channels.These predictions await for the future confirmation experimentally,which could further provide useful information to help explore the inner structure of the scalars and shed light on the annihilation decay mechanism.     

Influence of cold-rolling texture and heating rate on {1 1 0}〈0 0 1〉 development in inhibitor-free 3%Si–Fe sheets

This paper presents cold-rolling and annealing methods to obtain a high-magnetic induction in inhibitor-free 0.1-mm-thick 3% silicon–iron sheets containing 18 or 150 ppm sulfur. In case of the two-step cold-rolling, the sheets containing 150 ppm sulfur showed a strong {1 0 0} final texture at 400 °C/h, and some fraction of {1 1 0} component was observed at 25 °C/h. However, three-step cold-rolling resulted in a sharp {1 1 0}〈0 0 1〉 final texture at 25 °C/h. This is due to the difference in intensity ratio of {1 0 0}〈0 1 1〉 to {1 1 1}〈1 1 2〉 in the cold-rolling texture which influences the nucleation of {1 1 0}〈0 0 1〉 component and the selective growth kinetics of various grains. In case of 18 ppm sulfur, the final texture was mainly composed of a sharp {1 1 0}〈0 0 1〉 component even at 400 °C/h, due to the relatively low segregation concentration.     

Analysis of the coupling constants ga0ηπ0 and ga0η＇ π0 with light-cone QCD sum rules

In this article, we take the point of view that the light scalar meson a0（980） is a conventional qqstate, and calculate the coupling constants ga0ηπ0 and ga0ηπ0 with the light-cone QCD sum rules. The central value of the coupling constant ga0ηπ0 is consistent with that extracted from the radiative decay φ（1020） → a0（980）γ→ηπ0γ. The central value and lower bound of the decay width Γa0→ηπ0 =127＋8448 MeV are compatible with the experimental data of the total decay width Γa0（980） = （50-100） MeV from the Particle Data Group with a very model dependent estimation （the decay width can be much larger）, while the upper bound is too large. We give a possible explanation for the discrepancy between the theoretical calculation and experimental data.     

Interaction of H2S with α-Fe2O3(0 0 0 1) surface

The atomic-scale structural changes in an α-Fe₂O₃ (hematite) (0 0 0 1) surface induced by sulfidation and subsequent oxidation processes were studied by X-ray photoemission spectroscopy, LEED, and X-ray standing wave (XSW) measurements. Annealing the α-Fe₂O₃(0 0 0 1) with a H₂S partial pressure of 1 × 10⁻⁷ Torr produced iron sulfides on the surface as the sulfur atoms reacted with the substrate Fe ions. The oxidation state of the substrate Fe changed from 3+ to 2+ as a result of the sulfidation. The XSW measured distance of the sulfur atomic-layer from the unrelaxed substrate oxygen layer was 3.16 Å. The sulfide phase consisted of three surface domains identified by LEED. Formation of the two-dimensional FeS₂ phase with structural parameters consistent with an outermost layer of (1 1 1) pyrite has been proposed. Atomic oxygen exposure oxidized the surface sulfide to a sulfate () and regenerated the α-Fe₂O₃(0 0 0 1) substrate, which was indicated by a (1 × 1) LEED pattern and the re-oxidization of Fe to 3+.     

Photoemission from α and β phases of the GaAs(0 0 1)-c(4 × 4) surface

We prepared α- and β surface phases of GaAs(0 0 1)-c(4 × 4) reconstruction by molecular beam epitaxy (MBE) using As₄ and As₂ molecular beams, respectively, and examined them by angle-resolved ultraviolet photoelectron spectroscopy (UPS) and X-ray photoelectron spectroscopy (XPS) with synchrotron radiation as an excitation source. The UPS valence band spectra and the XPS 3d core level data show pronounced differences corresponding to the surface composition and the atomic structure of the two phases, as proposed in the literature. In UPS, the β phase is characterized by an intensive surface state 0.5 eV below the top of the valence band at low photon energy, while an analogous peak in the α phase spectra is missing. The surface state is interpreted in terms of dangling bonds on As dimers. The As3d and Ga3d core level photoelectron lines exhibit phase-specific shapes as well as differences in the number, position and intensity of their deconvoluted components. The location of various atoms in the surface and subsurface layers is discussed; our photoemission results support models of the β phase and the α phase with As-As dimers and Ga-As heterodimers, respectively.     

Oxidation mechanism and ferryl domain formation on the α-Fe2O3 (0 0 0 1) surface

Recent experimental evidence calls for a reinterpretation of the oxidized structure in chemically distinct domains of the hematite (0 0 0 1) surface as the ferryl (FeO) termination rather than the bulk terminated O₃-Fe-Fe-R structure. Although this interpretation is consistent with experimental data and ab initio thermodynamics calculations, it raises serious questions about how molecular oxygen can be dissociated on a surface where reactive iron centers are slightly more than 5 Å apart. Here, we propose a novel cooperative bimolecular mechanism that provides a reasonable pathway for the formation of the unusual ferryl surface termination and should be readily reversible, which is important for understanding the function of hematite surfaces as an oxidation catalyst.     

CrO2块体及其(0 0 1)和(1 0 0)表面的电子结构和磁性质

基于密度泛函理论的第一性原理计算,我们研究了CrO2块体以及其(1 0 0)和(0 0 1)表面的磁性和电子结构。CrO2(1 0 0)表面中表面层Cr原子向内收缩,而(0 0 1)表面中的表面层Cr原子却向外伸展;越往内层,原子驰豫幅度越小。由于表面效应。表面层原子的磁矩有了大幅的提升,其中(1 0 0)表面中表面层Cr原子的磁矩最高,为3.03μB。电子结构计算表明,CrO2 (1 0 0)和(0 0 1)表面均保持了块体中良好的半金属性,并且半金属带隙在(1 0 0)表面中受到了进一步的拓宽,因此具有更稳定的半金属性     

Current–voltage temperature characteristics of Au/n-Ge (1 0 0) Schottky diodes

The variation in electrical characteristics of Au/n-Ge (1 0 0) Schottky contacts have been systematically investigated as a function of temperature using current–voltage (I−V) measurements in the temperature range 140–300 K. The I–V characteristics of the diodes indicate very strong temperature dependence. While the ideality factor n decreases, the zero-bias Schottky barrier height (SBH) (Φ_B) increases with the increasing temperature. The I–V characteristics are analyzed using the thermionic emission (TE) model and the assumption of a Gaussian distribution of the barrier heights due to barrier inhomogeneities at the metal–semiconductor interface. The zero-bias barrier height Φ_B vs. 1/2 kT plot has been used to show the evidence of a Gaussian distribution of barrier heights and values of Φ_B=0.615 eV and standard deviation σ_s0=0.0858 eV for the mean barrier height and zero-bias standard deviation have been obtained from this plot, respectively. The Richardson constant and the mean barrier height from the modified Richardson plot were obtained as 1.37 A cm⁻² K⁻² and 0.639 eV, respectively. This Richardson constant is much smaller than the reported of 50 A cm⁻² K⁻². This may be due to greater inhomogeneities at the interface.     

Si中S~0对、Se~0对和Te~0对的电子结构

利用紧束缚近似下的格林函数方法,讨论了Si中(S~0)_2,(Se~0)_2及(Te~0)_2基态的能级和波函数。分析了几种不同的观点。(S~0)_2,(Se~0)_2及(Te~0)_2均在禁带中引入一个对称性的A_(1g)能级和一个反对称性的A_(2u)能级,二者都是填满的。现有实验观测到的是较高的A_(1g)能级。从理论上指出了对称性的A_(1g)能级反而高于反对称性的能级的原因。而Si中(Se_2)~ 的g因子测量值和(S_2)~ ,(Se_2)~ 的ESR实验结果也支持本文的观点。