Electronic structure and plasticity anomalies of the intermetallic compound Co3Ti

In order to explain the physical causes of the mechanical anomalies of the intermetallic compound Co₃Ti we theoretically determine the dependence of the stacking-fault energy on the composition. The problem of evaluating that energy for Co₃Ti is reduced to a problem of examining the difference of the specific energies of close-packed disordered phases of Co−Ti alloys in the ground state. The energies are calculated within the framework of a model based on the locator method of the electron theory of alloys. The stacking-fault energy is found to become zero in the direct vicinity of the Co₃Ti composition. The possibility that alloying may have an effective influence on that quantity is demonstrated. The density ofd states and the enthalpy of formation of Co−Ti alloys are calculated. V. D. Kuznetsov Siberian Physicotechnical Institute at Tomsk State University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 6, pp. 14–21, June, 1996.     

Optical absorption and electronic structure of intermetallic compound RuIn3

The optical properties of intermetallide RuIn₃ are investigated by ellipsometry in the spectral range of 0.22–10 μm. The experimental data point to the existence of an energy gap of about 0.5 eV in the electronic spectrum of the compound. The density of the electron states and interband optical conductivity are calculated in terms of the density functional theory. The experimental and theoretical spectra of the optical conductivity are compared. It is found that the formation of basic absorption bands is caused by interband transitions of electrons of the d-band of Ru and p-band of In.     

Dislocation structure of intermetallic Ti3Al subjected to high-temperature deformation

Transmission electron microscopy was used to examine the dislocation structure of intermetallic Ti₃Al subjected to deformation at tempertures T = 1073–1273 K. The microstructure of samples subjected to high-temperature deformation is established to contain mobile superdislocations of a and 2c + a types, and single dislocations with Burgers vector [0001] are also observed on the prismatic planes. Possible models of destruction of barriers associated with 2c + a superdislocations on the pyramidal planes are discussed using the results of computer simulations of the structure of a superdislocation core in in Ti₃Al.     

Magnetism and electronic structure of the intermetallic compound Ce5CuBi3

We have studied the electronic structure as well as magnetic, electronic transport and thermodynamic properties of the intermetallic compound Ce₅CuBi₃. It was found that Ce₅CuBi₃ undergoes three successive phase transitions at 25?K, 13.7?K and 3.5?K. We attribute the multiple magnetic phase transition to be associated with the two non-equivalent magnetic sublattices of the magnetic Ce ions. The investigated compound is characterized by an enhanced ratio C_p /T at 2?K, which may be interpreted as being due to the nearness of the 4f-level to the Fermi level and some contribution of magnon excitation. The core-level photoemission spectra indicate that Ce ions in Ce₅CuBi₃ are very close to trivalent which is consistent with the magnetic susceptibility data. The calculated band structures using the scalar-relativistic linear muffin-tin orbital method in the atomic sphere approximation and the all-electron full potential linear augmented plane wave plus local orbitals method have been performed for the non-magnetic ground state and as well as for collinear ferromagnetic and ferrimagnetic spin alignments. The largest stabilization energy is found in the case of a ferromagnetic structure. The calculated moments on the two sites of the Ce atoms are in agreement with the experimental value (0.93?μ _B /Ce). The calculations predict that the studied compound has a pseudogap in the DOS curve. Analysis of the partial DOS suggests some differences in hybridization strengths between the Ce-Bi and Ce-Cu orbitals.     

The structure of the triethylenediamine molecule in an excited electronic state

Ultraviolet absorption spectrum has been observed of triethylenediamine (1,4 diazabicyclo[2.2.2]octane) ($\text{D}{}_{\mathrm{<mtext>3</mtext><mtext>A</mtext><mtext>?</mtext>}}$) vapor in the 2200–2600 Å region, and an analysis has been made of its vibrational structure. The vibronic 0-0 transition was determined to be at 2513.65 Å (39782.8 cm^?1), and in the 2540–2590 Å region there were four hot bands found: two from the a₁′-type vibrational levels and two from the a₂″-type vibrational levels of the ground electronic state. The fine structures of these hot bands were examined with 0.49 Å/mm dispersion (slit width = 50 μm). For each of the two a₂″-type hot bands, a progression with 30 ～ 40 cm^?1 spacings was observed; whereas, no such progressions were found for the a₁′-type hot bands, in which absorption peaks are much more concentrated within narrow ranges. These progressions were attributed to a large-amplitude twisting motion of triethylene-diamine molecule. For explaining the whole energy-level structure, another large-amplitude motion, has been postulated. That is a double-minimum deformation motion along the molecular axis; in each minimum, one of the two NC₃ umbrellas is half-way open and the other NC₃ umbrella is half-way closed. The height of the potential barrier between these two minima has been estimated to be 1586 cm^?1.     

准二维无序系统的电子结构

对形如N_t×N_l型准二维无序系统，只考虑格点之间的最近邻跳跃积分，采用特殊的格点编号方案，在单电子近似下，系统的哈密顿量可表示为简明对称矩阵，借助豪斯荷尔德变换将其约化为对称三对角矩阵，再利用负本征值理论及传输矩阵等方法,对系统态密度、局域长度及电导等电子结构特性进行数值计算. 重点研究了准一维四平行链和五平行链无序系统， 将结果与一维单链、准一维双链及三链系统进行对比，发现随维度的增加，系统的能带有所展宽，能态密度分布发生很大的变化，其峰值数量呈偶数规律增加. 并且在能带中心处存在有局域长度大于系统大小的扩展态，处于这些态下的系统具有较大电导. 从单链到多链，相当于扩大了系统的关联范围，使系统出现了类似非对角长程关联的行为. 关键词： 准二维无序系统 态密度 局域长度 电导     

Superconducting properties of the atomically disordered MgB2 compound

The effect of disorder induced by neutron irradiation in a nuclear reactor (thermal neutron fluence 1×10¹⁹cm^?2) on the superconducting transition temperature T _c and the upper critical field H _c2 of polycrystalline MgB₂ samples was investigated. Despite the appreciable radiation-induced distortions (more than ten displacements per atom), the initial crystal structure (C32) was retained. The temperature T _c decreased from 38 to 5 K upon irradiation and was practically completely restored after the subsequent annealing at a temperature of 70°C. A weak change in the dH _c2/dT derivative upon irradiation is explained by the fact that the irradiated samples are described by the “pure” limit of the theory of disordered superconductors. The suppression of T _c upon disordering may be due to the isotropization of the originally anisotropic (or multicomponent) superconducting gap or to a decrease in the density of electronic states at the Fermi level.     

Theoretical approaches to the electronic structure of disordered solids

A short review is presented on a theoretical numerical approach to the calculation of the electronic structure of disordered and amorphous solids. A chemically specific approach is thereby advocated. A new procedure to fit in a tight-binding method the band structure of complex solids is introduced. The electronic structure of different defect models of a-Si and a-Si:H is described. Then the interplay of disorder and electron–electron interactions in the disordered cubic tungsten bronzes, Na_xWO₃, is addressed which leads to a pseudogap at the Fermi level. This work results in an understanding of the metal–insulator transition for finite doping degree.     

钛原子位置对立方BaTiO3电子结构的影响

本文基于密度泛函理论(DFT)的第一原理方法,计算了Ti原子位置对BaTiO3电子结构的影响.Ti的位置变化导致晶格畸变,使电子结构发生变化;从能带结构、能态密度(DOS)、电子密度、Mulliken布居等计算结果分析表明,导带和价带主要由Ti的3d电子和O的2p电子,Ti原子位置的变化,使Ti的3d电子能量分布上移,而O的2p电子能量下移;Ti位置变化,Ti的3d电子与的sp电子形成的杂化轨道更趋向离子化,以致于使OI出现了正电荷,表明发生了的2p电子向Ti的转移;O原子电子的转移使得Ti原子在导带的3d电子能量降低,与O原子在价带的2p电子能量重叠,禁带消失;随着畸变程度提高,转移逐渐增强,使禁带宽度逐渐减小,直至完全消失.     

Computer simulation of Ti3Al intermetallic cleavage fracture

The decohesion energy and the energy of unstable stacking faults for all cracking planes and dislocation slip systems observed experimentally are calculated using the molecular dynamics method with N-particle atomic potentials. A dimensionless parameter characterizing the brittle behavior of the material is calculated for basis, prism, and pyramid faces in terms of the model elaborated by Kelly et al. and extended by Rice and Thompson. Cleavage in Ti₃Al is due to low decohesion energy values, which facilitates cracking, and high energies of unstable stacking faults, which prevents the formation of a plastic zone and stress relaxation at its vertex.     

Features of the electronic structure of cerium-based systems

Ce-based systems were studied by means of x-ray photoelectron spectroscopy. The density of states was calculated by the TB-LMTO-ASA and APW+LO band methods. A correlation was found between 4f level localization and x-ray photoelectron spectra with characteristics of the heavy fermion state. It was shown that a high value of interatomic interaction is characteristic of Ce-based systems with heavy fermions under normal conditions.     

A self-consistent model calculation of the electronic structure of ordered,disordered and hydrogenated Pd3Fe

We study, within the Bethe lattice approximation, the electronic structure of the ordered, disordered and hydrogenated intermetallic Pd₃Fe. We employ a simple one-orbital per site model hamiltonian, which includes a Hubbard-like Coulomb interaction term. This is treated in the Hartree-Fock approximation. We present results for the number of electrons, magnetic moments, and density of states at the Fermi level. Good agreement with available experimental data is obtained.     

On singularities of electronic state density in liquid metals and disordered metallic alloys

We have performed a qualitative consideration of the problem of structurally dependent singularities of the density of electronic states,N(E), in disordered metallic systems: liquids, glasses and alloys. The appearance of Kohn anomalies atq ₀2K _F (q ₀ being the maximum position of the structure factorS(q);K _F , the Fermi momentum) in thermodynamic properties of liquid and amorphous metals is analyzed. It has been shown that the appearance of these contributions is due to the presence of a diffuse (inelastic) part ofS(q) and that they are no analogs of the Van Hove singularities (VHS) in crystals. The corollary of the hypothesis about the quasicrystalline structure of liquids, i.e. the appearance of blurred VHS's inN(E), is treated. A strict solution of the problem of the Gaussian static disorder effect on the VHS in crystalline alloys is presented. A new energy scale in the relaxation time and, consequently, in kinetic coefficients has been revealed.     

温度和压强对金属化合物Co_2Zr和Co_2Ti的结构和热力学性质影响的研究

基于平面波赝势密度泛函理论(DFT)和广义梯度近似(GGA)的第一性原理计算了高温高压下金属化合物Co_2Zr和Co_2Ti的结构和热力学性质.Co_2Zr和Co_2Ti均为立方晶体,且结构类型为Cu2Mg结构.通过计算得出的晶格参数跟实验值符合较好.用准谐德拜模型计算了Co_2Zr和Co_2Ti的热力学性质.在0~100 GPa的压强和0~1500 K的温度作用下,两种物质的德拜温度Θ,热容CV,热膨胀系数α随压强和温度的变化而变化.随着压强的增大,德拜温度单调的增加;相同压强下,Co_2Ti的德拜温度始终大于Co_2Zr.热容CV和热膨胀系数α均随温度的增加而增加,增大压强时反而减小,说明减小温度和增大压强对CV以及α有相同的影响.     

Thermal stability and electronic structure of atomically uniform Pb films on Si(111)

Atomically uniform Pb films are successfully prepared on Si(111), despite a large lattice mismatch. Angle-resolved photoemission measurements of the electronic structure show layer-resolved quantum well states which can be correlated with dramatic variations in thermal stability. The odd film thicknesses N = 5, 7, and 9 monolayers show sharp quantum well states. The even film thicknesses N = 6 and 8 do not, but are much more stable than the odd film thicknesses. This correlation is discussed in terms of a total energy calculation and Friedel-like oscillations in properties.     

Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study

The effect of doping with Cr on the electronic structure and magnetism of Co₃Al has been studied by density functional calculations. It has been found that the Cr atom has a strong site preference for the B-site in Co₃Al. With the substitution of Cr for Co, the total densities of states (DOS) change obviously: A DOS peak appears at E_F in the majority spin states and an energy gap is opened in the minority spin states. The effect of Cr in Co₃Al is mainly to push the antibonding peak of the Co (A,C) atoms high on the energy scale and to form the energy gap around E_F, and also to contribute to the large DOS peak at E_F in the majority spin direction. The calculations indicate a ferromagnetic alignment between the Co and Cr spin moments. The calculated total magnetic moment decreases and becomes closer to the Slater–Pauling curve with increasing Cr content. This is mainly due to the decrease of the Co (A,C) spin moments. At the same time, the moments of Co (B) and Cr (B) only change slightly.     

Magnetic properiies of atomically disordered Fe 3−x V x Al alloys withx≦0.8

The magnetic properties of polycrystalline Fe_3−xV_xAl alloys with x≤0.8 having atomically disordered structure of the A2 type were investigated by magnetostatic and Mossbauer methods. It was ascertained that the magnetic moment and the Curie temperature decrease approximately linearly with increasing x. Above the Curie temperature investigated alloys do not obey the Curie-Weiss law. Marked nonlinear variations of magnetic susceptibility with magnetic field intensity indicate the existence of magnetic clusters. Mossbauer investigations also confirmed the existence of magnetic clusters with short relaxation time. This work was partially supported by the Institute of Physics, PAN, in problem CPBP No 01. 04. 0. II. 2. 6.