单频导纳谱法测量锗硅量子阱的能带偏移

提出了用单频导纳谱法测量储硅单量子阶的能带偏移，与常规的多频导纳谱相比，它只需测一个频率的导纳谱就能得到更精确的实验结果。用该方法对Ｓｉ／Ｇｅ_０．３３Ｓｉ_０．６７／Ｓｉ单量子阱进行测试，得到激活能为Ｅ_a＝０．２０ｅＶ。为了计算出能带偏移值，必须能准确确定具有单量子阱结构样品中的费密能级位置，由于在单量子阱结构中费密能级的位置与阱材料、垒材料的掺杂浓度、阱的高度（即能带偏移）及温度等几个因素均有关。为此，本文通过解泊松方程，计算出结合本文样品 关键词：     

Y掺杂SrTiO3晶体材料的电子结构计算

采用基于第一性原理的密度泛函理论平面波超软赝势法, 研究了Y掺杂SrTiO₃体系的空间结构和电子结构性质, 得到了优化后体系的结构参数, 掺杂形成能, 能带结构和电子态密度. 对比掺杂浓度为0125, 025, 033时,Sr_1-xY_xTiO₃和SrTi_1-xY_xO₃的掺杂形成能,发现Y替代Sr能形成更稳定的结构. 对Sr_1-xY_xTiO₃（x=0, 0125, 025, 033） 的结构进行了优化,结果表明Y替代Sr后, 随着掺杂浓度增大, 体系的晶格常数逐渐减小, 稳定性逐渐增强. 对不同掺杂浓度的Sr_1-xY_xTiO₃能带结构的计算结果表明：纯净的SrTiO₃是绝缘体, 价带顶在R点, 导带底在Γ点, 费米能级处于价带顶; 掺杂Y后, 费米能级进入到导带底中, 体系呈金属性;掺杂浓度越大,费米能级进入导带的位置越深,禁带宽度也近似变宽. 关键词： 3')" href="#">SrTiO₃ 电子结构 掺杂 VASP     

Surface properties of Si from photoelectric emission at room temperature and 80 °K

The position of the Fermi level with respect to the energy bands at a semiconductor surface as well as changes in the work function can be determined from the energy distributions of photoelectrically emitted electrons. Prior studies involved the photoelectric yield spectrum and required assumptions concerning the photoelectric threshold; the present method is free of such assumptions. Measurements at room temperature indicate that the Fermi level lies 0.23 eV and 0.41 eV above the top of the valence band for degenerate p and n-type materials, respectively. These results confirm those of Allen and Gobeli¹). Cooling to 80 °K increases the work function of p-type material by 0.025 eV while that of n-type Si remains unchanged; the results show that the electron and hole gases in the surface states are degenerate. The density of surface states lies between 7 × 10¹³ and 10¹⁵ eV⁻¹ cm⁻². On the cesiated surface, the Fermi level lies 0.16 eV below the conduction band at room temperature and coincides with its bottom at 80 °K.     

The orbital characters and kz dispersions of bands in iron-pnictide NaFeAs

The electronic structure and orbital characters of iron-pnictide NaFeAs have been studied by polarization dependent angle-resolved photoemission spectroscopy. Some of the bands are mixed with the orbitals of opposite symmetries, which could be interpreted by the hybridization among the bands. According to the photon energy dependent experiment, the k_z dispersions of the bands that cross the Fermi energy are weak in both paramagnetic and spin density wave states. However, a band well below the Fermi level shows a k_z dispersion of 41 meV, which mainly contains the d_z² orbital.     

6H-SiC（0001）-6[KF（]3[KF）]×6[KF（]3[KF）]R30°重构表面的同步辐射角分辨光电子能谱研究

利用同步辐射角分辨光电子能谱（SRARPES）对6H-SiC（0001）-6[KF（]3[KF）]×6[KF（]3[KF）] R30°重构表面的电子结构和表面态进行了研究.通过鉴别价带谱中来自于体态的信息,可以推断出重构表面的费米能级位于体态价带顶之上（2.1±0.1）eV处.实验测出的体能带结构与理论计算的结果较为符合.在重构表面上发现三个表面态,分别位于结合能-0.48 eV（S₀）,-1.62 eV（S₁）和-4. 关键词： 角分辨光电子能谱 碳化硅（SiC） 电子结构 表面态     

Nd-(Ce)-Cu-O的电子结构和超导电性

本文应用线性化缀加平面波(WLAPW)方法自洽地计算了Nd₂CuO₄的电子结构,由于局域的Nd₄f电子与导带电子的相互作用(杂化),使Cu—O(1)的dp带在高于Fermi能0.18ev处出现了峰值≈4state/eV·cell的态密度(DOS)峰,可能用来说明Nd_2-xCe_xCuO₄随x变化而出现的超导电性转变。 关键词：     

Electronic structure and Fermi surface of Bi2Sr2CaCu2O8

Applying angle-resolved photoemission spectroscopy of high angular and energy resolution we have measured the electronic structure of single crystals of Bi₂Sr₂CaCu₂O₈ near the Fermi energy. Along the high symmetry direction X a band is observed to disperse upwards and to cross the Fermi level, whose unoccupied part constitutes the hole-like carriers responsible for the superconductivity. From spectra along the M direction we find evidence for an electron pocket around the M point. The measured band widths appear to be drastically reduced compared with band structure calculations indicating strong electronic correlation effects. From the observation of Fermi-Dirac-like cut-offs in the spectra due to band crossings through the Fermi level we can confirm the existence and, in particular, the shape of the Fermi surface as calculated by band structure calculations.     

Electronic structure of a superconducting Bi2212 crystal by angle resolved ultra violet photoemission

The electronic structure of a high quality superconducting Bi₂Sr₂CaCu₂O_8+δ (Bi2212) single crystal is studied by angle resolved ultra violet photoemission (ARUPS) using He I (21.2 eV). Our results appear to show two bands crossing the Fermi level in ΓX direction of the Brillouin zone as reported by Takahashiet al. The bands at higher binding energy do not show any appreciable dispersion. The nature of the states near the Fermi level is discussed and the observed band structure is compared with the band structure calculations.     

Evolution of the d∥ band across the metal-insulator transition in VO2

We studied the evolution of the electronic structure of VO₂ across the metal-insulator transition. The electronic structure was calculated using the standard TB-LMTO-ASA method. The calculated DOS was compared to previous photoemission and X-ray absorption spectra. The electronic structure is discussed in terms of the usual molecular-orbital scheme. In the metallic phase, the d_∥ band appears at the bottom of the V 3d bands and crosses the Fermi level. In the insulating phase, the d_∥ band is split around 2 eV opening a pseudo band gap at the Fermi level. The largest effect of the splitting appears in the unoccupied part of the d_∥ band. The calculated value of the splitting accounts for 77% of the experimental value, 2.6 eV. The results suggest that electron-lattice interaction seems to be the dominant factor in the splitting of the d_∥ band.     

Threshold and probability of impact ionization by electrons in narrow-gap p-type semiconductors with highly degenerate holes

The process of electron-initiated impact ionization of states in the heavy-hole band is investigated theoretically for a p-type narrow-gap semiconductor with energy bands governed by the Kane dispersion law, subject to the condition that the Fermi level of the holes lies in the valence band. The dependence of the minimum electron energy for ionization of a state at the Fermi level in the valence band on the heavy-hole Fermi momentum is determined. The probability of impact ionization for electrons with near-threshold energies is calculated for the case in which the heavy-hole Fermi momentum exceeds the hole threshold momentum for the given ionization process. Relations between the temperatures of holes and electrons with energies of the order of the threshold value are found, thereby establishing the validity domain of the final results. Fiz. Tverd. Tela (St. Petersburg) 39, 275–279 (February 1997)     

使用等价轨道法计算AB型晶体的倍频系数

在忽略电子-声子相互作用的基础上,本文探讨了从能带波函数出发计算AB型晶体倍频系数的可能性。采用计算AB型晶体能带的近似方法——等价轨道法。计算了k=0点的倍频系数,然后通过带宽的修正,使k=0点的倍频系数近似地表为不同k点倍频系数的平均,这一平均值乘以第一布里渊区内k点的总数就是晶体的宏观倍频系数。计算了十七种闪锌矿型和纤维锌矿型晶体的倍频系数,计算值和实验值的吻合相当满意。从中得出几点有用的结论:(1)倍频系数的双能级跃迁模型对闪锌矿型结构是适用的;但对纤维锌矿型结构并不适用。(2)纤维锌矿型晶体的X₃₃₃^2ω系数可表示成两项之和:单重态(Γ₁,Γ₃)的贡献和双重态(Γ₅,Γ₆)的贡献。其中单重态对倍频系数贡献正值,双重态贡献负值。(3)使用Pauling的离子性标度f_i来表征A—B键的离子性是适宜的。 关键词：     

Emission cross sections of the second positive and first negative systems of N2 and N+2 excited by electron impact

Cross sections have been measured for emission of the 2nd positive system of N₂ and the 1st negative system of N⁺₂ by electron excitation. The electron energy ranged from the threshold to 400 eV. To obtain absolute values, comparison with the emission cross section of the 5¹S He level has been used.The results for the (0, 2) band of the 2nd positive system and for the (0, 1) band of the 1st negative system are (2.87 ± 0.40) × 10^-18 and (5.35 ± 0.5) × 10^-18cm², respectively, at the peak. The cross sections are given for 23 bands of the 1st negative systems.Use of the (0, 1) band of the 1st negative system is proposed for reference in obtaining absolute values.     

Infrared modulated reflectance spectra of n and p type gallium antimonide and n type indium antimonide

We have observed the modulated reflectance spectra of n and p type GaSb at 300, 80, and 5 K from 0.56 to 2 eV. The modulated reflectance of intrinsic n type InSb was measured at 80 K from 0.2 to 2 eV. The “dry sandwich” vapor deposition technique was used to make the electroreflectance (ER) samples. The low-temperature spectrum of the undoped p type GaSb sample shows three peaks at the band edge that could be associated with transitions from the top of the valence band, the light (0.903 eV) and heavy (1.014eV) hole state Fermi levels to the conduction band. The energies of the observed peaks are in agreement with the Fermi level determination from Hall effect and Faraday rotation measurements. This modulation mechanism is based on band population effects. The ER signal of InSb under flatband condition at 80 K has five half oscillations at the direct band gap. The contribution of piezoelectric strain to ER is present since the dc bias required to achieve flatband condition is different at the band gap than at E₁. The ER signal corresponding to the direct gap energy E₀ and to the spin-orbit energy E₀ + Δ₀ was determined in the n and p type samples of GaSb at different temperatures. We have measured the intrinsic energy gap in GaSb at room temperature. E_g = 0.74 eV. The corresponding spin-orbit splitting was found to be Δ₀ = 0.733 ± 0.002 eV.     

A photoelectron spectroscopic study of the second ionisation of the CF(X2Π) radical

The CF(X²Π) radical has been re-investigated with vacuum ultraviolet photoelectron spectroscopy. Two bands were observed and assigned to the ionisations CF⁺(X¹Σ⁺)←CF(X²Π) and CF⁺(a³Π)← CF(X²Π). The first band, which has been observed previously, has an adiabatic ionisation energy of (9.11±0.02) eV and a vertical ionisation energy of (9.55±0.02) eV. For the second band, three vibrational components were observed with the first, the most intense, at an ionisation energy of (13.94±0.02) eV. Analysis of the vibrational structure in the two observed bands allowed ω_e and r_e to be determined as 1810±30 cm⁻¹ and 1.154±0.005 Å, respectively for the first ionic state, CF⁺(X¹Σ⁺), and 1614±30 cm⁻¹ and 1.213±0.005 Å, respectively for the second ionic state, CF⁺(a³Π). Comparison of the ionisation energies and spectroscopic constants obtained has been made with values obtained from recent multi-reference configuration interaction calculations.     

Angle-resolved photoemission from molecular N2 adsorbed on Ni(100)

Angle-resolved photoemission has been used to study the band structure of the ordered c(2 × 2) molecular nitrogen overlayer chemisorbed on Ni(100). The molecular nitrogen chemisorbs to the Ni(100) with the molecular axis perpendicular to the surface. The 1π_u, 3σ_g and 2σ_u (1π, 5σ and 4σ of adsorbed N₂) orbitals of N₂ are identified at 8.1 ± 0.05, 8.3 ± 0.1 and 12.8 ± 0.2 eV below the nickel Fermi energy at Г̄gG respectively. Angle-resolved photoemission of adsorbed molecular N₂ exhibits several satellite lines with less kinetic energy than the primary molecular orbital emission. These satellite lines are a final state effect. A k_∥ (parallel momentum vector) dependence of the satellite line intensity was observed.     

Electronic structure of p-type transparent conducting oxide CuAlO2

Copper-based delafossite oxides are excellent candidates for the p-type transparent conducting oxide (TCO), which is essential in realizing transparent semiconductor applications. Using angle-resolved photoemission spectroscopy (ARPES), we report the low-energy electronic structure of CuAlO₂. We found that the band structure near the valence band top is characterized by hole bands with their maxima along the Brillouin zone boundary. Furthermore, the effective masses along the Γ–M and Γ–K directions were found to be (0.6 ± 0.1) m₀ and (0.9 ± 0.1) m₀, respectively, which impose an important benchmark against the existing band calculations.     

Vacancies and the energy spectrum of refractory metal compounds: TiC and TiO

The influence of structural vacancies in metal and non-metal sublattices on the electronic structure of titanium carbide and oxide is studied by the nonempirical Hartree-Fock-Slater method in the cluster approximation. The main valence band changes for non-stoichiometric compounds are connected with the narrowing of bands due to subtraction of a number of electronic states and an increase of density of states near the Fermi level. Vacancy states appear to be localized in the unoccupied region of the energy spectrum; their admixture in the valence band is very small. The valency of metal atoms is shown to vary continuously in accordance with the stoichiometry ratio. The vacancy charge is very much smaller than the formal ionicity of the atom removed. It is shown that in defect compounds there is essentially no bonding charge connected with the vacancy center.The results obtained are compared with the data of previous calculations and physico-chemical properties.     

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.     

Topological phase transition in the trirutile-type MgBi2O6

Based on the first-principle calculations and k⋅p effective model analysis, we predicted a new topological semimetal (TSM) MgBi₂O₆. Without spin-orbit-coupling (SOC) and under the generalized-gradient-approximation (GGA), MgBi₂O₆ is a nodal-line semimetal. When the exchange-correlation energy was changed to HSE06, MgBi₂O₆ was trivial insulator in the equilibrium volume, but it became TSM under 7% hydrostatic tensile strain. MgBi₂O₆ might be an important platform to study the topological properties because of the two following advantages for measurements: (1) The nodal line, drumhead-liked surface state and Fermi Arc are very closely to the Fermi level; (2) The band structure is very “clean” (no other bulk bands except the related inverted conduction and valence bands around the Fermi level), which avoids the surface states been embedded into the bulk states.     

Negative differential conductivity of metal-insulator-metal tunneling structures

The tunneling characteristics of a metal-insulator-metal junction are calculated in the framework of the two-band model, which takes into account the presence of the valence band for the insulator layer. It is demonstrated that, in the case where the Fermi level E _F of the structure under investigation lies below the middle of the band gap of the insulator, the dependence of the tunneling current on the bias voltage across the junction contains portions with a negative differential resistance at V > E _F/e. The iron-aluminum oxide-iron magnetoresistive junctions are considered as samples in which the effect under discussion can be observed. It is shown that, in the given case, the appearance of a portion with a negative differential resistance should be expected at voltages exceeding the Fermi energy \(E_{F_1 } \) for the spin-up electron band.