弱色散重费密子合金模型的电阻率

本文从Yoshimori-Kasai模型出发,应用slave-boson技巧,计算重费密子合金的电阻率,在平均场近似下,应用相干势近似(CPA)方法,求出合金的剩余电阻,并计入slave-boson场的涨落,解释了高浓度情况下重费密子合金出现电阻率低温极大的实验结果。 关键词：     

CeCu_2Si_2和UBe_(13)的超导理论(Ⅰ) 模型,T_c及序参量

本文从周期性的Anderson晶格模型出发,考虑到局域电子与局域晶格形变的作用,对CeCu_2Si_2和UBe_(13)的重费密子超导现象进行了理论研究。通过计算,得到了合理的超导转变温度T_c;给出了描述同位素效应大小的参数α<1/2,甚至等于零(在BCS理论中α=1/2),说明现在的理论给出的同位素效应比BCS理论小,甚至可以不存在同位素效应,这与重费密子超导的实验相符合;此外还给出了序参量随温度及态密度变化的关系曲线,由此可以自然地得出f电子参加超导的结论。     

CeCu2Si2和UBe13的超导理论(Ⅰ) ——模型,Tc及序参量

本文从周期性的Anderson晶格模型出发,考虑到局域电子与局域晶格形变的作用,对CeCu₂Si₂和UBe₁₃的重费密子超导现象进行了理论研究。通过计算,得到了合理的超导转变温度T_c;给出了描述同位素效应大小的参数α<1/2,甚至等于零(在BCS理论中α=1/2),说明现在的理论给出的同位素效应比BCS理论小,甚至可以不存在同位素效应,这与重费密子超导的实验相符合;此外还给出了序参量随温度及态密度变化的关系曲线,由此可 关键词：     

重费密子体系的磁化率反常

作者之一提出重费密子体系是一种f电子可以随温度变化的Kondo体系,f电子被束缚在费密面附近的一个窄带上,由此模型,本文在理论上给出磁化率随温度的变化关系,统一地解释了磁化率的各种反常,理论的数值计算给出了八种重费密子的磁化率,它们都与实验曲线较好地符合,同时讨论了重费密子体系的磁化率对样品的依赖性。 关键词：     

三重简并拓扑半金属磷化钼的时间分辨超快动力学

拓扑半金属磷化钼(MoP)同时具有三重和二重简并费米子.为了研究其费米面以上的激发态超快动力学特性,对其进行了时间分辨超快泵浦-探测实验.获得了MoP的准粒子动力学,包含来源于电子-声子散射的快分量,寿命为0.3 ps,以及来源于声子-声子散射的慢分量,寿命为150 ps.温度依赖的研究表明,快分量和慢分量的弛豫寿命均随着温度的增加产生微小增大.同时还激发并探测到一支相干态声学支声子,其由热应力引起,频率为0.033 THz且不随温度而改变.对于MoP激发态准粒子超快动力学以及相干态声子的研究为理解该体系总体的激发态超快动力学特性以及电子-声子相互作用对温度的依赖提供了有益的实验依据.     

一维介观环中持续电流的电子-声子相互作用非经典效应

基于声子相干态功效和计及声子压缩态非经典效应,研究了电子-磁振子和电子-声子相互作用对一维介观环持续电流的影响. 与自由环比较,由于电子-磁振子相互作用,持续电流的振幅呈现指数减小. 对于正常态电子,电子-声子相互作用导致持续电流以Debye-Waller(D-W)因子衰减.但是计入跳步电子-单声子相干态关联效应导致系统本征态能量大幅度下降,从而持续电流I_n有大幅度增加.另一方面计入双声子相干态行为,由于声子压缩态效应压缩电子-相干(态)声子弹性散射行为,导致电子绕环运 关键词： 持续电流 电子-声子相互作用 声子相干态 声子压缩态效应     

一个可能的P波型重费密子超导体——UBe_(13)

在朗道的费密液体理论框架下,我们解释了重费密子超导体UBe_(13)的超导临界温度随压力变化的实验结果。所得结论是:PBe_(13)可能是一个P波型的重费密子超导体。同时也发现由于加压使得系统的f能级与费密能级的相对移动和f电子与导带电子杂化的增加对S波超导有利,而对P波超导不利。     

重费米子化合物LiV2O4电子结构的第一性原理研究

用第一性性原理的FP-LMTO能带计算方法研究了重费米子化合物LiV2O4的电子结构。结果表明：费米面附近的导带是由V原子的3d电子形成的宽度为2.5eV的窄能带,是3d态在立方晶体场中具有t2g对称性的子带;它与O的2p轨道构成的能带有近1.9eV的能隙。计算得出的费米能处电子态密度和线性电子比热系数分别是11.1states/eV f.u.和26.7mJ/molK^2。费米面处的能带色散具有电子型和空穴型和空穴型两种,呈现出一种复杂的费米面结构。LSDA以及LDA+GGA计算表明,LiV2O4有一个磁矩为每个钒原子1.13μB,总能比LDA基态低约148meV/f.u.的铁磁性基态。由目前的能带结构计算的结构无法确定这一类Kondo体系的局域磁矩的来源,表明这一化合物中的重费米子行为可能有别于在含有4f和5f稀土的重费米子合金中观察到的局域磁矩与传导电子的交换作用机制,其中存在量子相变的可能。     

一个可能的重费密子超导机制——电子-Slave Boson超导机制

采用Anderson晶格哈密顿量,在超出平均场的理论框架下,讨论了重费密子超导电性问题。发现在Slave Boson场的长波长极限情况下,同类准粒子之间通过交换Slave Boson而产生的相互作用是吸引的,而只有第一类准粒子——准f电子对重费密子超导电性有贡献。 关键词：     

一个可能的P波型重费密子超导体——UBe13

在朗道的费密液体理论框架下,我们解释了重费密子超导体UBe₁₃的超导临界温度随压力变化的实验结果。所得结论是:PBe₁₃可能是一个P波型的重费密子超导体。同时也发现由于加压使得系统的f能级与费密能级的相对移动和f电子与导带电子杂化的增加对S波超导有利,而对P波超导不利。 关键词：     

双导带Anderson晶格的Slave-Boson平均场理论

应用Slave-Boson技术和泛函积分方法,处理了双导带Anderson晶格模型。在鞍点近似下,求得了系统的电子态密度和一些低温热力学量。结果表明,由于系统的相干性和f-c混合作用,电子态密度在费密面附近出现赝能隙结构。系统的低温热力学量具有重费密子特性。 关键词：     

Exactly Solved Fermion-Boson Model for Heavy-Fermion Alloys

The exact eigenstates of the Hamiltonian of the fermion-boson model for heavy-fermion alloys are constructed by using the Bethe ansatz. The Bethe ansatz equations are obtained from the periodic boundary conditions.     

Feasibility of using overlapping Lorentzian functions for the density-of-states of disordered alloys

Approximating the density-of-state (DOS) of the transition-metal d-electrons by a two-peaked structure of two overlapping Lorentzian functions, it is shown that the Slater-Koster function for the disordered binary alloys of such metals can be solved analytically. The merit of using such forms of the DOS is discussed in the background of magnetic-moment calculations for some ferromagnetic alloys.     

Electronic structure evolution accompanying heavy fermion formation in CeCu_2Si_2

The cooper pairs in the heavy-fermion superconductor CeCu_2Si_2 are formed of heavy fermions. Therefore, the heavy fermions are fundamental to the emergence of unconventional superconductivity and associated non-Fermi-liquid behavior in the normal state. The interplay between localization and itinerancy manifested on the electronic structure is key for understanding the heavyfermion behavior. Here, via the first-principle density functional theory(DFT) combined with single-site dynamical mean-field theory(DMFT), we investigate the temperature(T) evolution of the electronic structure of CeCu_2Si_2 in the normal state, focusing on the role of the 4f states in the low energy regime. Two characteristic temperature scales of this evolution, which accompanied the heavy-fermion formation, are established. The coherence onset temperature is around 130K, whereas the heavy-fermion band formation temperature is between 40 and 80K; both characteristic temperature scales are higher than the transport coherence temperature. Furthermore, the heavy-fermion formation is confirmed by calculating its effective mass variation with the temperature. Based on the calculated T-dependent evolution of the 4 f orbital occupancy and electronic structure, an explanation on the behavior of the temperature evolution of the correlation strength of CeCu_2Si_2 is provided. Our results offer a comprehensive microscopic picture of the heavy-fermion formation in CeCu_2Si_2, which is essential for further understanding the emergent superconducting pairing mechanism.     

Effect of Pressure on Heavy-Fermion Metals

In this paper, we introduce a microscopic theory for the heavy-fermion metals under applied pressure in the framework of the slave-boson mean-field approximation of the U = ∞ Anderson lattice model. The density of states for ƒ electrons and its variation with the pressure are calculated self-consistently The pressure-dependencies of the low-temperature specific-heat coefficient, magnetic susceptibility, and the resistivity in the electron-type and hole-type heavy-fermion metals are obtained. The results provide a unified explanation on the two opposite pressure-dependent effects observed in Ce-based and Yb-based compounds.     

Electronic structure and elastic constants of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys: A first-principles study

The structural, electronic and elastic properties of TiC_xN_1−x, Zr_xNb_1−xC and HfC_xN_1−x alloys have been investigated by using the plane-wave pseudopotential method within the density-functional theory. The calculations indicate that the variations of the equilibrium lattice constants and bulk modulus with the composition are found to be linear. The calculated elastic constants C₄₄ and shear constants as a function of alloy concentration reveal the anisotropic hardness of these compounds. The partial and total density of states (DOS) for the binary and ternary compounds had been obtained, and the metallic behavior of these alloys had been confirmed by the analysis of DOS.     

Long-range antiferromagnetic order in CeCu5.5Au0.5

The magnetic ordering previously discovered in CeCu_6–xAu_x heavy-fermion alloys is shown to be of long-range antiferromagnetic type by elastic neutron scattering performed on a polycrystalline sample. The data are compatible with an incommensurate wave vector (0.17, 0, 0.514). Although a definite assignment needs a single-crystal study, the magnetic structure is clearly different from the type of magnetic correlations in pure CeCu₆ found in inelastic scattering.     

密度泛函理论研究鸟氨酸盐在Mg(0001)表面的吸附机理

镁及镁合金具有与人体自然骨的密度相近,良好的生物相容性等特点,但作为生物医用材料植入人体之后,及易降解和腐蚀。本论文用密度泛函理论研究了鸟氨酸盐在Mg(0001)表面的吸附,通过吸附能,态密度,电荷差分密度等分析发现鸟氨酸盐在Mg（0001）表面存在强烈的Mg-O和Mg-N相互作用,从而鸟氨酸盐有望在镁金属的表面可以形成一层致密的氧化膜,达到改善镁金属材料的耐腐蚀性,降低降解速度的目的。     

Glassy spin dynamics in non-fermi-liquid UCu5-xPdx, x = 1.0 and 1.5

Local f-electron spin dynamics in the non-Fermi-liquid heavy-fermion alloys UCu5-xPdx, x = 1.0 and 1.5, have been studied using muon spin-lattice relaxation. The sample-averaged asymmetry function G(t) indicates strongly inhomogeneous spin fluctuations and exhibits the scaling G(t,H) = G(t/H(gamma)) expected from glassy dynamics. At 0.05 K gamma(x = 1.0) = 0.35+/-0.1, but gamma(x = 1.5) = 0.7+/-0.1. This is in contrast to inelastic neutron scattering results, which yield gamma = 0.33 for both concentrations. There is no sign of static magnetism approximately greater than 10(-3)(B)/U ion in either material above 0.05 K. Our results strongly suggest that both alloys are quantum spin glasses.     

The influence of the dynamics of ionic multiplets onto electronic transport properties of heavy-fermion systems: a semi-phenomenological approach

We present calculations of the electronic transport properties of heavy-fermion systems within a semi-phenomenological approach to the dynamical mean field theory. In this approach the dynamics of the Hund's rules 4f (5f )-ionic multiplet split in a crystalline environment is taken into account. Within the scope of this calculation we use the linear response theory to reproduce qualitative features of the temperature-dependent resistivity and hall conductivity, the magneto-resistivity and the thermoelectric power typical for heavy-fermion systems. The model calculations are directly compared with experimental results on CeCu ₂ Si ₂. Received 30 June 2000 and Received in final form 15 December 2000