Si中掺Er的原子构型与电子特性

采用定域密度泛函-离散变分方法(LDF-DVM)计算了Si中掺Er的原子构型与电子特性，并计算了O共掺杂对Si中掺Er体系的原子构型与电子特性的影响.结果表明，在没有O共掺杂时，Er处于四面体间隙位置时能量最低，此时Er的5d轨道在Si的导带中引入浅的共振态.处于替代位置的Er形成能略高，Er的5d轨道在Si的导带顶附近引入了受主态.当有O存在时，体系的形成能降低，能量最低的构型是Er处于六角形间隙位置，周围有6个O，此时Er的5d轨道在Si的导带下约为0.3eV处引入杂质态.从而解释了Si中掺Er体系在 关键词：     

Electronic structure of icosahedral alloys: The case of Al65Cu20Os15

Measurements with photoemission spectroscopy in the photon-energy range 35–130 eV have been used to determine the valence band of the stable icosahedral Al₆₅Cu₂₀Os₁₅. Resonant photoemission near the Os 5p 5d and 4f 5d transitions has been employed to show that the feature in the valence band with the maximum intensity at 1.5 (1) eV below the Fermi level is predominantly of the Os 5d character. This has been additionally verified by conducting the photoemission measurements in the constant-initial-state mode and by using the effect of the Cooper minimum in the photoionization cross section of the Os 5d orbitals. The valence band feature with the maximum intensity at 3.7 (1) eV below the Fermi level has been shown as being due mainly to the states of the Cu 3d character. The Os 5d and Cu 3d empirical partial density of states have been determined from the photoemission spectra. The decrease of intensity towards the Fermi level has been interpreted as being indicative of the presence of a theoretically predicted pseudogap around the Fermi level. It has been indicated, however, that the Fermi cut-off also contributes to the observed intensity decrease. It has been demonstrated that the energy resolution of the spectroscopic measurements performed so far on quasicrystals was not high enough to unambiguously determine the presence of such a pseudogap. No unusual features in the valence band of icosahedral Al₆₅Cu₂₀Os₁₅, which could be ascribed to its quasiperiodic nature, have been observed within the resolution of the experiment. High energy-resolution spectroscopic measurements were also shown to be essential to observe the theoretically predicted spikiness of the density of states in quasicrystals. A critical review of published spectroscopic data on the electronic structure of quasicrystals has also been presented.     

0.5NdAlO3-0.5CaTiO3电子结构及光学性质的第一性原理计算

采用基于第一性原理密度泛函理论的平面波赝势方法,对0.5NdAlO₃-0.5CaTiO₃晶体进行结构优化,并对其能带结构,态密度和光学性质进行了理论计算.结构优化后晶格参数与实验数据相符合,误差小于1%;能带计算结果表明0.5NdAlO₃-0.5CaTiO₃为间接带隙,带隙值为0.52eV;费米面附近的能带由Nd-4f,O-2p,Nd-4p,Al-3p,Ti-4d层的电子态密度确定.同时也计算了该结构的介电函数,反射率和复折射率等光学性质.     

The electronic structure and magnetism of GdSi2 by first-principles study

We have investigated electronic and magnetic properties of hexagonal, tetragonal, and orthorhombic GdSi₂, using the full-potential linearized augmented plane-wave method based on general gradient approximation for exchange-correlation potential. Antiferromagnetic (AFM) states of the GdSi₂ are found from total energy calculations to be energetically more stable, compared to ferromagnetic (FM) states in all of the considered present crystal structures. It is in good agreement with an experimental result. The calculated magnetic moments of valence electrons of the Gd atoms are 0.16, 0.14, and 0.14 μ_B for hexagonal, tetragonal, and orthorhombic crystal structures in AFM states, respectively, and the Si atoms are coupled antiferromagnetically to the Gd atoms irrespective of crystal structure even though their magnitudes are negligible.     

Magnetic properties and electronic structure of GdNi4Si compound

Electronic structure of the ternary GdNi₄Si compound, crystallizing in hexagonal CaCu₅ structure (P6/mmm space group) was studied by magnetic measurements, X-ray photoelectron spectroscopy (XPS) and ab initio calculations. Core levels and valence band were investigated. The valence band of the XPS spectra is determined mainly by the Ni(3d) and Gd(4f) bands. The peaks’ positions are in good agreement with binding energies of a metallic gadolinium and nickel. The experimental valence band spectrum as well as the calculated density of states exhibit the domination of the Ni(3d) states in region from −4 eV to the Fermi level.     

Electronic structure of graphene/Y2C heterostructure and related doping effect

Until now, many attempts have been made to dope graphene in various ways, but each method turned out to have pros and cons. In this study, to overcome the limitations of doping methods, yttrium hypocarbide (Y₂C) is investigated as one prospective material to dope graphene, using density functional theory calculations. In monolayer Y₂C, the anionic electrons localized away from Y atomic layers are confirmed to contribute to occupied states near the Fermi level. Next, we investigate the electronic structure of graphene in heterojunction with Y₂C. Anionic electrons of Y₂C occupy the empty states of graphene in graphene/Y₂C heterostructure, which makes the Dirac cone of graphene located at about 1.7 eV below the Fermi level. Such charge transfer of anionic electrons to graphene and the flatness of electric cloud of anionic electrons leads to evenly n-doped graphene in graphene/Y₂C heterostructure. This suggests that Y₂C is a good candidate to dope graphene.     

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 of LaNi and its hydride LaNi H

The electronic structure of LaNi₅ and its hydride LaNi₅H₇ are obtained using the self-consistent cluster-embedding calculation method. The Fermi level of LaNi₅H₇ is 5.172 eV higher than that of LaNi₅. In both materials, the La 5d electrons locate nearby the Fermi levels, and make only a small contribution to the density of states (DOS) of the valence bands. There is no significant charge transfer from La to Ni in LaNi₅. But for LaNi₅H₇, there is a charge transfer of 1.16 electrons from La to H, and H atoms are combined mainly with Ni to form hybridized orbitals in the energy regions far below the Fermi level. An explanation of hydrogenation of LaNi₅ is proposed: It is easy for hydrogens to take off some localized La 5 d electrons near the Fermi level, and combine with Ni to form hybridized orbitals in lower energy regions. This process is therefore in favor of energy, and forces a lattice expansion until the Fermi level rises to zero. Received 13 July 2001 / Received in final form 10 December 2001 Published online 17 September 2002     

高温超导体MgB2的电子结构研究

用第一性原理能带理论计算了高温超导体MgB₂的电子结构.计算得出的电子能带说明MgB₂是一种宽能带化合物,价带主要由Mg和B原子s和p的杂化形成.费米能级处的态密度N(E_F)是0.72(states/eV).根据这些结果,初步推断出MgB₂的超导电性的微观机制不可能是电子声子耦合的BCS模型,而是有待于探索的新机制 关键词： 高温超导体 电子结构     

Gd-doping of HfO2

An increase in the density of states between the oxygen 2p bands and the Fermi level is seen with increasing Gd concentrations. In addition, for the Gd-doped HfO₂ films, the Gd 4f photoexcitation peak at 5.5 eV below the valence band maximum was identified using resonant photoemission. Electrical measurements show pronounced rectification properties for lightly-doped Gd:HfO₂ films on p-Si and for heavily-doped Gd:HfO₂ films on n-Si, suggesting a crossover from n-type to p-type behavior with increasing doping level. In addition, there is an increase in the reverse bias current with neutron irradiation.     

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.     

LiV2O4: electronic,magnetic structure and heavy-fermion behaviour from first principles

First principles studies based on density functional theory (DFT) calculations within the generalized gradient approximations (GGA) and GGA + U approach using the full-potential, augmented plane wave + local orbitals (APW + lo) method, as implemented in the WIEN2k code, have been used to investigate the structural, electronic and magnetic properties of spinel-structure LiV₂O₄, in particular regarding the heavy fermion (HF) behaviour. The calculations were performed for ferromagnetic, anti-ferromagnetic, and ferrimagnetic configurations using two kinds of magnetic structures (tetragonal and rhombohedral). The GGA results showed that the Fermi energy lies in the V 3d (t_2g) bands with 1.5 electrons per V atom occupying this band, and the V 3d bands are separated by a ～1.9 eV energy gap from the O 2p bands and further split into t_2g and e_g bands with a ～1.0 eV energy gap, which are in good agreement with the photoelectron spectra. The GGA + U method indicates that the ground state of LiV₂O₄ is the tetragonal anti-ferromagnetic configuration with metallic character, and ferromagnetic order character at slightly higher energy, which is consistent with experimental result. The geometric frustration and hybridization between 3d (V) and 2p (O) could induce spin fluctuation and help to explain the instability of specific heat, susceptibility and HF behaviour.     

New efficient mechanism of excitation of electroluminescence from erbium ions in crystalline silicon

In p–n junctions based on c-Si : Er we have realized highly efficient excitation of erbium electroluminescence at 1.54 μm with an efficiency close to unity. A possible mechanism is Auger recombination of electrons occupying the upper subband of the conduction band with free holes in the valence band whereas the energy of the recombination process is transferred by Coulomb interaction to 4f-electrons of an erbium ion transmitting it to the second excited state ⁴I_11/2 (excitation energy 1.26 eV). The observed three-level excitation of erbium ions is promising for development of a Si : Er laser.     

Vacancy-induced states on VC0.80 (110) identified using angle-resolved photoelectron spectroscopy

Angle-resolved photoemission measurements have been performed on the (110) face of a VC_0.80 single crystal using resonance radiation. A vacancy-induced peak is identified at about 1.7 eV below the Fermi energy. Comparison of the experimental peak dispersions with direct transitions between energy bands of VC_1.0 is also made.     

Electronic surface states of Cu(1 1 0) surface

Surface states are a unique and important class of quantum states that shave an important effect on the electronic properties of Cu(1 1 0) surface. The Cu(1 1 0) surface has been studied using ultraviolet photoemission spectroscopy (PES), inverse photoemission spectroscopy (IPES), and reflection anisotropy spectroscopy (RAS), and shows a resonance in the RAS spectra at 2.1 eV due to a transition between occupied and unoccupied surface states. The unoccupied surface state involved in the RAS transition at an energy of 1.7 eV at the point of the surface Brillouin zone has been investigated using IPES and the occupied surface state is seen in PES spectra at 0.45 eV below the Fermi level. The energy difference of the surface states, 2.15 eV, is a good match to the transition energy found in the RAS experiments.     

Nonlinear optical spectroscopy of electronic transitions in hexagonal manganites

The hexagonal rare-earth manganites RMnO₃ (R = Sc, Y, Ho, Er, Tm, Yb, Lu) are a group of materials with an unusual combination of magnetic, electric and optical properties. The electronic structure of these materials was studied by second harmonic (SH) spectroscopy in the range from 1.2 to 3.0 eV. Faraday rotation and absorption spectra were measured in the range from 1.0 to 1.6 eV. Broad bands at ∼1.7 eV and ∼2.7 eV are assigned to electronic transitions between Mn³⁺(3d⁴) levels. The SH spectra are discussed on the basis of a recently developed microscopic theory. Received: 26 April 2001 / Published online: 18 July 2001     

MgCNi3的电子结构、光学性质与超导电性

用第一性原理的密度泛函能带计算方法研究了新近发现的超导体MgCNi3的电子能带结构.计算结果表明其电子结构的基本特征是：Ni的3d态和C的2p态的杂化组成了MgCNi3的导带，费米面附近的物理性质主要由来源于Ni的3d电子态决定.在费米能级(EF)以下30eV的范围内，Ni 3d态构成了能带色散微弱的密集电子态，EF恰好落在Ni 3dyz+zx和3d3z2-r2电子态密度.C 2p态分布在EF以下40—70eV的区域内，Mg主要是以二价离子Mg2+的形式存在.Mg原子的掺杂导致了Ni原子的3d态基本上全部占据，引起Ni原子磁矩的消失.费米能级EF处的态密度N(ＥＦ)是550(states/eV·cell)，由此得到的Sommerfeld常数γeal～445mJ/mol·K2.基于第一性原理的光学性质的计算结果表明：在0—12eV的范围内光吸收主要是从占据的Ni 3d态向C　2p和Ni4s的跃迁.根据这些结果得出结论：MgCNi3的超导电性基本上是强耦合的BCS电子-声子作用机理. 关键词： MgCNi3 高温超导体 电子结构 光学性质     

Light-emitting Si: Er structures prepared by molecular-beam epitaxy: Structural defects

The structural defects in silicon layers grown by molecular-beam epitaxy and doped with erbium up to concentrations [Er] = 4 × 10¹⁹ cm^?3 are studied using transmission electron microscopy and high-resolution electron microscopy. It is established that the main types of extended structural defects at erbium concentrations [Er] ≥ 2 × 10¹⁹ cm^?3 are 4-to 25-nm Er spherical precipitates located at the “epitaxial layer-substrate” boundary and platelike ErSi₂ precipitates residing in the { 111} planes throughout the thickness of the layer.     

Combined experimental and theoretical investigation of the premartensitic transition in Ni2MnGa

Ultraviolet-photoemission (UPS) measurements and supporting specific-heat, thermal-expansion, resistivity, and magnetic-moment measurements are reported for the magnetic shape-memory alloy Ni2MnGa over the temperature range 100T(PM) is due to the Ni d minority-spin electrons. Below T(M) this peak disappears, resulting in an enhanced density of states at energies around 0.8 eV. This enhancement reflects Ni d and Mn d electronic contributions to the majority-spin density of states.     

Trap statistics and the gap density of states in amorphous materials

We present a one-electron theory of non-equilibrium trap occupancy in amorphous materials, with simple results for electrons in states above the equilibrium Fermi level. The density of these states can then be obtained by analysis of transient photoconductivity. Specific values are given for a-Si: H samples for energies in the range 0.55–0.40 eV below the conduction band mobility edge. We conclude that the state density there can be low, as suggested by the results of deep level transient spectroscopy.