High-temperature electronic and thermal properties of icosahedral quasicrystals

We discuss the high-temperature electronic and thermal properties of an icosahedral quasicrystal within the framework of the fractional multicomponent Fermi-surface model. When intervalley electron-phonon scattering sets in above a characteristic temperature T^∗ of the order of the Debye temperature ΘD the quasicrystal becomes more “metallic”. In this regime the electrical conductivity and the electronic contribution to the thermal conductivity vary as T and T², respectively. We predict that at elevated temperatures the electronic specific heat will vary faster than γT and the low-frequency Drude-type component of the optical conductivity σ₁(ω) will gain weight.     

Band-structure properties of photonic superlattices

The band structure of a one-dimensional periodic array composed of two different layers of dimensions a and b characterized by refractive indices n ₁ and n ₂, respectively, is investigated. Refractive indices may take on positive as well as negative values. Within the Maxwell framework and using a transfer matrix technique for one dimensional periodic eigen-problems, we have determined a general equation, which governs the photonic band structure and the density of states (DOS) of one-dimensional photonic crystals. In addition to the well-known existence of the band gaps, we show that, depending on the width relationship b/a between the layer materials, super-lattices with null photonic band gap may exist and the conditions for such occurrences are established. Furthermore, we have been able to study the so-called 〈n〉 = 0 non-Bragg gap, ground ω₀, for which the average refraction felt by the propagating radiation is null. The text was submitted by the authors in English.     

杂质浓度对Zr替位掺杂γ-TiAl合金的结构延性和电子性质的影响

以Zr替代Ti(或Al)掺杂γ-TiAl体系为研究对象, 掺杂浓度(摩尔比)分别为1/54, 1/36, 1/24和1/16. 采用基于密度泛函理论的第一性原理方法, 计算研究了Zr掺杂γ-TiAl体系的晶体结构及其稳定性、延性和电子性质等. 结果显示, Zr替位掺杂, 可以改变γ-TiAl基合金的结构对称性. 计算的形成能表明, Zr替代Ti原子会使体系的形成能降低, 而Zr替代Al原子会使体系的形成能增加. 因而, 在掺入γ-TiAl时, Zr更倾向于替代Ti 原子, 但是Zr替代Al原子也具有一定的可能性, 从而会产生多样的掺杂体系, 对于改善合金的性质具有重要意义. 对各个体系轴比的计算与分析表明, 当掺杂浓度为1.85 at%–6.25 at% 时, Zr替代Al原子会使体系的轴比减小、接近于1, 从而改善合金的延性效果明显. 能带结构显示各个Zr掺杂γ-TiAl体系均具有金属导电性. 对电子态密度和布居数的分析表明, Zr替代Al原子后, Zr与其邻近Ti原子的共价键结合强度大为降低, 导致合金体系中的Ti-Al(Zr)键的平均强度明显减弱, 金属键增强, 这是改善γ-TiAl合金延性的重要因素.     

Physical properties of icosahedral and glassy Pd−U−Si alloys

The transformations of glassy Pd₆₀U₂₀Si₂₀ alloys into an icosahedral state with quasicrystalline order and into the crystalline state have been studied by differential scanning calorimetry and X-ray diffraction. In addition, the electrical resistivity, the Hall coefficient and the magnetic susceptibility have been measured to high temperatures. The electronic structure has been investigated by photoelectron spectroscopy and the top surface layers have been probed by ion scattering spectroscopy. The physical properties in the icosahedral and glassy phase are similar. Comparisons with other uranium rich or dilute alloys are made in order to study the valence change or the development of a magnetic moment for uranium. Finally, the novel scanning tunneling microscope has been used to study the topography and the local tunneling barrier height with the aim of correlating micromorphology with local chemical structure.Dedicated to professor Harry Thomas on the occasion of his 60th birthday     

Effects of hydrogen on the electronic properties of dilute GaAsN alloys

Nitrogen has profound effects on the electronic structure of GaAs, as only a few percent of N can drastically lower the band gap. It is, however, not recognized that the same amount of N can also qualitatively alter the electronic behavior of hydrogen: First-principles calculations reveal that, in GaAsN, a H atom bonds to N and can act as a donor in its own right, whereas in GaAs and GaN, H is amphoteric, causing passivation instead. At high Fermi energy and H concentration, a N complex with two H was found to have lower energy than the single-H configuration. By removing the effect of N, this electrically inactive complex restores the gap of GaAs.     

Magnetic and electronic properties of CuRh alloys

The electronic properties of the disordered partly metastable alloy Cu_xRh_1−x are studied by band theory assuming five ordered structures. The calculated total energies yield the heats of formation from which metastability is deduced in a certain range of composition in agreement with experiment. Using the fixed spin moment method the spin susceptibility is calculated. The experimentally observed maximum in the susceptibility as a function of composition can be explained by the present results. It is caused by a band filling connected with covalent interactions between Rh and Cu.     

Structure and electronic properties of niobium-ruthenium alloys

The electronic specific heat, the Debye temperature, the paramagnetic susceptibility and the superconducting transition temperature have been measured in the niobium-rich region of the Nb-Ru system. Structural investigation proved that the single phase region extends up to at least 45 at. % Ru at low temperatures, with a gradually increasing tetragonal deformation above 37% Ru. The results reveal a flat minimum in the density of states near a concentration of 5.7 valence electrons per atom. Comparison of specific heat and susceptibility data lends support to the suggestion that a van Vleck type paramagnetic contribution might be important in this and related alloy systems. The superconducting transition temperature of very pure niobium was found to be 9.49°K.     

Theoretical calculations on structural and electronic properties of BGaAsBi alloys

The structural and electronic properties of cubic B _x Ga_1?x As_1?y Bi _y alloys with bismuth (Bi) concentration of 0.0625, 0.125, 0.1875 and 0.25 are studied with various boron (B) compositions by means of density functional theory (DFT) within the Wu-Cohen (WC) exchange correlation potential based on generalized gradient approximation (GGA). For all studied alloy structures, we have implemented geometric optimization before the volume optimization calculations. The obtained equilibrium lattice constants and band gap of studied quaternary alloys are investigated for the first time in literature. While the lattice constant behavior changes linearly with boron concentration, increasing small amount of bismuth concentration alter the lattice constant nonlinearly. The present calculation shows that the band gap decreases with increasing bismuth concentration and direct band gap semiconductor alloy became an indirect band gap with increasing boron concentration. From the band offset calculation we have shown that increasing B and Bi concentration in host GaAs reduced the valance band offset in a heterostructure formed by GaAs and studied alloys.     

Features of the electronic spectrum of alloys with electronic topological transition and their influence on physical properties

Occurrence of a discrete spectrum of electrons of small groups as result of the electronic topological transition in Mo-Re alloys is expected on the basis of the experimental results. Such a spectrum arises against the background of the continuous spectrum of electrons of large groups and corresponds to partial localization of electrons.     

Random cluster models for icosahedral phase alloys

We present results on computer generated random cluster models for icosahedral phase alloys. By the application of physically motivated constraints on the local atomic cluster configurations, the model achieves long range translational order comparable to, or greater than, that found in simple icosahedral alloys such asi-AlMnSi andi-AlLiCu. The parallel and perpendicular space structures are explored in some detail including a comparison with experimental powder diffraction patterns and an examination of the phason fluctuations. The latter are shown to decrease markedly with increased constraint on the local environment, but the remaining phason strain would seem finally not to vanish with increasing model size. Our model is compared with other cluster models for quasicrystalline materials and is shown to possess a density and connectivity very close to those of Elser's (best) model and those predicted by Henley for a canonical tiling. The relation of this model to recently discovered icosahedral phase alloys with resolution limited diffraction peak widths, which are essentially free of phason strain, is also discussed.     

Nuclear magnetic resonance in icosahedral Al-Pd-Mn alloys

²⁷Al and⁵⁵Mn nuclear magnetic resonance shift,K, and²⁷Al spin lattice relaxation time,T ₁, have been measured for the six-dimensional face-centered icosahedral quasicrystals, Al_75-x Pd₁₅Mn_10+x withx=0, 2 and7. The Al₇₅Pd₁₅Mn₁₀ quasicrystal exhibits a temperature independent Knight shiftK and(T ₁ T)^–1=0.022±0.002 (K s)^–1 in a temperature range from room temperature to 5 K because there exist no Mn atoms with local magnetic moment. The replacement of Al with Mn drastically decreases the²⁷AlK, the⁵⁵MnK andT ₁ of²⁷Al, andthe²⁷AlK becomes negative. There is an additional contribution to the spin lattice relaxation time independent of temperature. This is considered to be due to the presence of a localized magnetic moment in the replaced Mn atoms.     

Structure-related effects in the electronic properties of Fe80B20 alloys

The electronic properties of the amorphous and sintered Fe₈₀B₂₀ alloys have been studied by electron energy loss spectroscopy. A correlation among energy loss data and X-ray absorption near edge structures has been attempted.Structure-related effects in the electronic properties of Fe₈₀B₂₀ alloy have been found and discussed.