Li2C2中电声耦合及超导电性的第一性原理计算研究

通过第一性原理密度泛函和超导Eliashberg理论计算, 我们研究了Li₂C₂在Cmcm相的电子结构和电声耦合特性, 预言这种材料在常压和5GPa下是由电声耦合导致的转变温度分别为13.2 K 和9.8 K的超导体, 为实验上探索包含一维碳原子链的材料中是否可能存在超导电性、发现新的超导体提供了理论依据. 如果理论所预言的Li₂C₂超导电性得到实验的证实, 这将是锂碳化物中转变温度最高的超导体, 高于实验观测到的LiC₂的1.9 K和理论预言的单层LiC₆的8.1 K超导转变温度.     

Metallic Rb4C60 and Rb5C60 on the top layer of C60 single crystal

Photoemission studies reveal the existences of metallic Rb₄C₆₀ and Rb₅C₆₀ surface phases on the top layer of C₆₀ single crystal. After Rb₃C₆₀ thin film with thickness of nanometers has formed on the (1 1 1) surface layers of the C₆₀ single crystal, the excess deposition of Rb atoms do not induce the bulk-like face-centered cubic to body-centered tetragonal or body-centered cubic structure transitions at room temperature. The large size of C₆₀ molecule offers the surface vacancies for the formation of Rb₄C₆₀ and Rb₅C₆₀ monolayer that is further verified by Rb 3d core-level photoemission measurements. Valence band photoemission results exhibit the surface phases are metallic.     

Optical absorption, disorder and the Anderson transition

The optical gap, E_g, of amorphous indium-oxide films is measured as a function of static disorder near the metal-insulator transition. On the insulating side of the transition the optical gap obeys a scaling relation, ΔE_g = -E_*Δg where E_* is of the order of the Fermi energy of the given sample and g≡K_Fl. These results are ascribed to the continuous shift of the mobility-edge in the conduction band with disorder.     

Microwave studies of the superconducting state in Rb3C60

Methods of electron-spin resonance (ESR) and direct, non-linear field-modulated microwave absorption (FMMA) were applied for the measurements in low- and high-purity samples of rubidium-doped fullerene, Rb₃C₆₀. The coexistence of the normal strong ESR signals and regular series of weak absorption lines similar to those seen in systems of Josephson junctions was observed in the high-purity sample. The possible influence of the vortex lattice on the ESR signals was also studied. We determined from FMMA investigations using the Portis model the critical field μ₀H^* = 40 μT, the depinning current density J_c^*(μ₀H₀ = 1 mT) 4 × 10⁸ A/m² in low magnetic field and J_c^*(μ₀H₀ > 100 mT) 1.6 × 10⁸ A/m² in higher fields. These values were generally one order of magnitude higher than the highest corresponding values previously observed in high-temperature superconductors (HTS's).     

Pinning model derived from resistive measurements on melt processed Bi2Sr2CaCu2O8

On melt processed samples of the 86 K superconductor Bi₂Sr₂CaCu₂O₈ we have performed resistive measurements in the low field limit B0.13 T and 40 KT77 K. The voltage drop is found to rise exponentially with current E ∝exp j/j₀, which is interpreted in terms of thermal activation of pinned flux lines. An activation energy U₀(T)90 meV is derived from the transition width j₀(T) and is related to a plausible core pinning interaction of flux lines with normal conducting precipitates. This reproduces the measured j_c(B, T) values in the whole regime investigated. We conclude that pinning centers must have a minimum size in order to control flux creep. Finally we demonstrate that conventional summation of the single site pinning forces cannot account for the observed macroscopic depinning current density.     

An empirical study of the Mn partial density of states in icosahedral Al70Pd20Mn10

Using the line-shape analysis of the Mn 2p_3/23d3d Auger transitions and by observing the Mn 3p→3d transitions in electron energy-loss spectroscopy, we have studied the local density of electronic states of the crystalline cubic and the quasicrystalline icosahedral phases of Al₇₀Pd₂₀Mn₁₀. We find that, in the cubic phase the Mn 3d states coincide with the Fermi level E_F, but in the quasicrystalline state the Mn 3d band is fully occupied and shifted to lower binding energies causing a significant reduction in the density of states at E_F.     

Ti掺杂W$lt;sub$gt;18$lt;/sub$gt;O$lt;sub$gt;49$lt;/sub$gt;纳米线的电子结构与NO$lt;sub$gt;2$lt;/sub$gt;敏感性能的第一性原理研究

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,通过理论建模,研究了Ti掺杂的非化学计量比W₁₈O₄₉纳米线的几何与能带结构以及电子态密度,并通过进一步计算NO₂/Ti-W₁₈O₄₉纳米线吸附体系的吸附能、电荷差分密度与电荷布居,分析了Ti掺杂W₁₈O₄₉纳米线的气体吸附与敏感性能. 计算发现,Ti掺杂改变了W₁₈O₄₉纳米线的表面电子结构,引入的额外的杂质态密度和费米能级附近能带结构的显著变化,使掺杂纳米线带隙与费米能级位置改变,纳米线导电性能增强. 吸附在W₁₈O₄₉纳米线表面的NO₂作为电子受体从纳米线导带夺取电子,导致纳米线电导降低,产生气体敏感响应. 与纯相W₁₈O₄₉纳米线相比,NO₂/Ti-W₁₈O₄₉纳米线吸附体系内部存在更多的电子转移,从理论上定量地反映了Ti掺杂对改善W₁₈O₄₉纳米线气敏灵敏度的有效性. 对Ti掺杂纳米线不同气体吸附体系电子布居的进一步计算表明,Ti掺杂纳米线对NO₂气体具有良好的灵敏度和选择性. 关键词： 密度泛函计算 Ti掺杂 18O₄₉纳米线')" href="#">W₁₈O₄₉纳米线 气敏     

Photoelectron spectroscopy measurements of the valence band structures of polymerized thin films of C60 and La0.1C60

The electronic valence band structures of polymerized thin films of C₆₀ and La_0.1C₆₀ have been studied by using ultra-violet photoelectron spectroscopy. Additionally, the films have been characterized by using Raman spectroscopy, X-ray photoelectron spectroscopy, and X-ray diffraction. The valence band of the C₆₀ film shows major peaks at binding energies of 2.6, 7.2, 10.3, and 12.6 eV. In the case of the doped film, we observe (i) an additional peak with a binding energy of 13.7 eV, (ii) evidence for redistribution of the density of electronic states due to hybridization between the 5d orbitals of La and the C₆₀ cage, and (iii) significantly higher density of the electronic states near the Fermi energy. The valence band spectra of the doped film are in good agreement with recent results of the density functional theory that support strong hybridization between the d-valence orbitals of La and the C₆₀ cage.     

Electronic structure and Fermi surface topology of the infinite-layered superconductor Sr1−xCaxCuO2

Superconductivity reported at 110 K, and recently at 150–170 K, in the infinite-layered (Sr_xCa_1−x)CuO₂ system is investigated by means of the full potential linear muffin-tin orbital (FLMTO) method. As in other high-T_c cuprates, the electronic structure of the parent compounds, CaCuO₂ and SrCuO₂, and of the separately calculated composition Sr_0.7Ca_0.3CuO₂ using the experimental lattice parameters, displays strong 2D features including a low density of states at E_F (lower than in the other cuprates) and a simple 2D Fermi surface (rounded square) with strong nesting due to a single hybridized Cu d-O p band. As in La₂CuO₄, a major van Hove saddle-point singularity exists near E_F. The drastic changes of the Fermi surface when Ca/Sr vacancies shift the Fermi energy to the van Hove singularity may have a strong influence on the superconducting properties of the compounds and indicate the need for Sr/Ca vacancies in inducing the high T_c.     

过渡金属硼碳化物TM_3B_3C和TM_4B_3C_2稳定性和性能的理论计算

在过渡金属轻元素化合物中,寻找新的硬质或者超硬材料是当前的一个研究热点.目前寻找范围多集中在过渡金属硼化物、碳化物和氮化物等二元体系,三元相的研究则相对较少.本文以已知Nb_3B_3C和Nb_4B_3C_2结构为模板,采用元素替代法构建了29种TM_3B_3C (TM为过渡金属元素)结构和29种TM_4B_3C_2结构,采用基于密度泛函理论的第一性原理计算方法,成功找到了热力学、动力学以及力学都稳定的Ta_3B_3C和Ta4B_3C2两种新相.结构搜索计算确认了这两相为全局能量最优结构.能带结构和态密度的计算显示这两相均为导体,导电性主要源于Ta原子的d电子.这两种新相的硬度大约为26 GPa,说明Ta_3B_3C和Ta_4B_3C_2属于高硬度材料,但不是超硬材料.     

N=2 6-dimensional supersymmetric E6 breaking

We study the N=2 supersymmetric E₆ models on the 6-dimensional space–time where the supersymmetry and gauge symmetry can be broken by the discrete symmetry. On the space–time M⁴×S¹/(Z₂×Z₂′)×S¹/(Z₂×Z₂′), for the zero modes, we obtain the 4-dimensional N=1 supersymmetric models with gauge groups SU(3)×SU(2)×SU(2)×U(1)², SU(4)×SU(2)×SU(2)×U(1), and SU(3)×SU(2)×U(1)³ with one extra pair of Higgs doublets from the vector multiplet. In addition, considering that the extra space manifold is the annulus A² and disc D², we list all the constraints on constructing the 4-dimensional N=1 supersymmetric SU(3)×SU(2)×U(1)³ models for the zero modes, and give the simplest model with Z₉ symmetry. We also comment on the extra gauge symmetry breaking and its generalization.     

Raman phonon anomalies in Sr(Fe1-xCox)2As2

Phonon anomalies have been reported in iron-pnictide superconductors indicating a diverse interplay between different orders in the materials.Here,we report Raman scattering measurements on Sr(Fe_1-xCo_x)₂As₂(x=0 and x=0.04)single crystals in the B;symmetry with respect to a 1 Fe unit cell.Upon cooling,we observe a larger split(13 cm;)of Eg Raman phonon modes pertaining to in-plane Fe and As displacements as the crystals undergo the tetragonal-toorthorhombic structural phase transition,although a considerable split(9 cm;)has been reported in BaFe_1-xCo_x)₂As₂.Furthermore,the splitting of E;phonon modes is strongly reduced upon doping.We perform an order-parameter analysis revealing a similar doping dependence of E;phonon splitting as reported in other compounds of the 122 family,indicating these phonon anomalies widely exist in 122 iron-based superconductors and might share the same mechanisms.     

Ti掺杂NbSe2电子结构的第一性原理研究

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法, 计算了理想2H-NbSe₂和Ti掺杂2H-NbSe₂晶体的几何结构及电子结构; 对掺杂前后超胞的能带图、态密度及分波态密度图进行了分析. 结果表明, 掺杂后费米能级附近能量区域的电子态密度出现了较高的峰值, 且费米能级位置发生了改变. 理论上可以认为Ti的掺杂会使得NbSe₂的导电性增强, 有利于开发新型的电接触复合材料.     

Neutrino masses in an extended gauge model with E6 particle content

Naturally light singlet neutrinos which mix with the usual doublet neutrinos are possible if the supersymmetric standard gauge model is extended to include a specific additional U(1) factor derivable from an E₆ decomposition. The low-energy particle content of the model is limited to the fundamental 27 representations of E₆.     

Superconductivity of M3C60 Within Eliashberg Theory

The important feature of the alkali-metal-doped C₆₀ is that the intramolecular high, frequency vibration modes arising from the covalent interaction and the intermolecular lowfrequency vibration modes arising from the weak Van der Wads interaction both play important roles in the properties of superconductivity. We propose a two-peak form for the phonon density of states. By solving the Eliashberg equations we get the formula for the reduced gap 2Δ₀/k_BT_c and the transition temperature T_c whidh are all in accordance with the experimental values.     

Specific heat of the cubic high-Tc superconductor Ba0·6K0·4BiO3

We report magnetic susceptibility and specific heat measurements on polycrystalline samples of the 30 K superconductor Ba_0·6K_0·4BiO₃. Normal-state magnetization measurements indicate a Pauli-paramagnetic susceptibility of χ_pauli = 2.3 × 10⁻⁵ emu/mole, from which we infer a value for the density of states at the Fermi level of N(0) = 8.6 × 10 ²¹ev⁻¹cm.⁻³ Specific heat measurements performed between 1.6 K and 40 K indicate that considerable lattice softening occurs at low temperatures; the effective Debye temperature drops from 280 K at 35 K to 210 K at 4 K, implying that soft phonon modes are present in this compound. This result indicates that conventional phonon-mediated interactions may be responsible for the high transition temperature exhibited by Ba_0·6K_0·4BiO₃.     

Antiferromagnetically coupled multilayers of (Co90Fe10 tF/Ru tRu)×N and (Ni81Fe19 tF/Ru tRu)×N prepared by ion beam deposition

This work describes multilayers of Co₉₀Fe₁₀ t_F/Ru t_Ru/Co₉₀Fe₁₀ t_F and Ni₈₁Fe₁₉ t_F/Ru t_Ru/Ni₈₁Fe₁₉ t_F (20 Åt_F200 Å) prepared at ambient temperature by ion beam deposition on Si/SiO₂ 3 kÅ substrates. The samples exhibited a maximum antiferromagnetic coupling with t_Ru=3.2 Å and M–H curves characterized by zero remanent magnetic moment and enhanced saturation field. Antiferromagnetic peaks were present with t_Ru17 and 30 Å.     

Superconductivity and pseudogap states studied by microwave conductivity measurements of λ-(BEDT-TSF)2GaCl4

We have investigated the microwave response at 45 GHz in an organic superconductor λ-(BEDT-TSF)₂GaCl₄ with T_c = 4.8 K. We determine the μ₀H_c2–T phase diagram from microwave loss and find that the superconducting state is in the pure limit (l/ξ_GL  10). Although the real part of the complex conductivity (=σ₁ + iσ₂) does not show a coherence peak just below T_c, the London penetration depth completely saturates at low temperatures down to T/T_c = 0.2, which may provide an evidence for a conventional s-wave pairing. In the metallic state below about 50 K, (parallel to the c-axis) deviates downward from , while σ₂, which should be zero in a conventional metal, increases exponentially toward T_c. In spite of the fact that the Hagen–Rubens limit is well satisfied as far as the dc conductivity is concerned, a Drude model is unable to explain the large positive σ₂. In order to explain such anomalies in the metallic state, we propose a possible existence of so-called a pseudogap near a Fermi level. The anomalous increase of the positive σ₂ may be attributed to an appearance of pre-formed electron pairs in the pseudogap state. This appearance can be regarded as a precursor to the superconducting transition. Such a precursory phenomenon has been observed also in the isostructural FeCl₄ salt with the anomalous metallic states, which shows a negative σ₂ in contrast to the GaCl₄ salt. Just the opposite of ground states in between the GaCl₄ and FeCl₄ salts may result in the contrasting anomalous metallic states with different precursory phenomena with opposite signs of σ₂.     

Cu NMR study of the superconducting thiospinel Cu1.5Rh1.5S4

The ⁶³Cu NMR Knight shift K and spin-lattice relaxation rate 1/T₁ have been measured to study the thiospinel superconductor Cu_1.5Rh_1.5S₄ from a microscopic viewpoint. K is negative and has a weak dependence on temperature, and the hyperfine coupling constant H_hf^d is estimated to be −52.4 kOe/μ_B. 1/T₁ is proportional to the temperature in the normal state. In the superconducting state, 1/T₁ takes a coherence peak just below T_c, and decreases exponentially well below T_c, from whose temperature dependence the superconducting energy gap has been proved to be close to 2Δ = 3.52k_BT_c given by the BCS theory.     

Correlation lengths and E8 mass spectrum of the dilute A3 lattice model

The exact perturbation approach is used to derive the elementary correlation lengths ξ_i and related mass gaps mi of the two-dimensional dilute A_L lattice model in regimes 1 and 2 for L odd from the Bethe ansatz solution. In regime 2 the A₃ model is the E₈ lattice realisation of the two-dimensional Ising model in a magnetic field at T = T_c The calculations for the A₃ model in regime 2 start from the eight thermodynamically significant string types found in previous numerical studies. These string types are seen to be consistent in the ordered high field limit. The eight masses obtained reduce with the approach to criticality to the ES masses predicted by Zamolodchikov, thus providing a further direct lattice determination of the Es mass spectrum.