Conductance of metallic nanoribbons with defects

The conductances of two typical metallic graphene nanoribbons with one and two defects are studied using the tight binding model with the surface Green’s function method. The weak scattering impurities, U ～ 1 eV, induce a dip in the conductance near the Fermi energy for the narrow zigzag graphene nanoribbons. As the impurity scattering strength increases, the conductance behavior at the Fermi energy becomes more complicated and depends on the impurity location, the AA and AB sites. The impurity effect then becomes weak and vanishes with the increase in the width of the zigzag graphene nanoribbons (150 nm). For the narrow armchair graphene nanoribbons, the conductance at the Fermi energy is suppressed by the impurities and becomes zero with the increase in impurity scattering strength, U > 100 eV, for two impurities at the AA sites, but becomes constant for the two impurities at the AB sites. As the width of the graphene nanoribbons increases, the impurity effect on the conductance at the Fermi energy depends sensitively on the vacancy location at the AA or AB sites.     

Self-consistent calculation of hyperfine fields and adiabatic potential of impurities in iron

Hyperfine fields of impurities of the atomic number Z=1–56 at the substitutional site and those of light impurities of Z=1–9 at the interstitial sites in ferromagnetic iron are calculated by the KKR method adapted to the system containing a single impurity atom. The potential of the impurity atom is determined self-consistently by use of the local spin density functional formalism. The results for nonmagnetic sp valence impurities agree with those of the previous nonself-consistent calculation by Katayama-Yoshida, Terakura and Kanamori except for a few cases, confirming their theory of the systematic variation of hyperfine fields. The calculation for magnetic impurities of transition elements is presented for the first time in this paper. The calculations mentioned so far assume that impurities are situated at the center of each site. For the purpose of discussing the stability of the impurity positions, the change of the adiabatic potential due to displacements from the center is calculated by carrying out similar self-consistent calculations for off-center impurity positions. It is concluded that positive muon and some light impurities including boron will be displaced from the center when trapped in a vacancy.     

Localized magnetic excitations of coupled impurities in a Heisenberg ferromagnet: Optical defect modes

A Green's function method is used to obtain the spectrum of excitations of two neighboring impurities in a semi-infinite ferromagnet. The equations of motion for Green's functions are determined in the framework of the Heisenberg model. The energies of non-resonant localized modes are calculated as a function of the interaction parameters for the exchange coupling between impurity-spin pairs, host-spin pairs, and impurity-host neighbors, as well as the effective field parameter at the impurity sites. With two impurities the system is less symmetric and has more localized modes when compared with a single impurity case.     

Impurity pair modes in a diatomic linear chain: nearest neighbour pair

The behaviour of the impurity modes due to a pair of substitutional impurities characterized by both mass as well as force-constant changes and occupying nearest neighbour positions in a diatomic linear chain, is studied. The results are compared with those for the case of impurity pairs occupying next nearest neighbour sites discussed earlier as well as the existing three dimensional calculations of Elliott and Pfeuty. The nearest neighbour impurity pair gap and local modes can be interpreted in terms of two single impurities substituted in the two different sublattices unlike the next nearest neighbour pair modes. The inband resonant modes are totally new features characteristic of the pair. Finally, the predictions of the theory are compared with the available experimental data for Si-impurity-pair-complexes and qualitative agreement is shown.     

Role of defects on the electronic and magnetic properties of CrAs, CrSe and CrSb zinc-blende compounds

We present an extended study of single impurity atoms and atomic swaps in half-metallic CrAs, CrSb and CrSe zinc-blende compounds. Although the perfect alloys present a rather large gap in the minority-spin band, all defects under study, with the exception of void impurities at Cr and sp sites and Cr impurities at sp sites (as long as no swap occurs), induce new states within the gap. The Fermi level can be pinned within these new minority states depending on the lattice constant used for the calculations and the electronegativity of the sp atoms. Although these impurity states are localized in space around the impurity atoms and very fast we regain the bulk behavior, their interaction can lead to wide bands within the gap and thus loss of the half-metallic character.     

Energy and impurity solubility in a crystal containing interstitial impurities

The energy and the impurity solubility are calculated for a crystal containing impurities in octahedral, tetrahedral, and triangular interstitial sites. The energy advantage is derived for distribution of implanted atoms in various types of interstitial sites, along with the accompanying increase in the impurity solubility that accompanies this process.State University, Dnepropetrovsk. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 31–38, August, 1994.     

Influence of impurities on the dynamics and synchronization of coupled map lattices

The influence of impurities and defects on the dynamics and synchronization of coupled map lattices (CML) is studied. In the context of CML we define impurities as sites in the lattice which have another local dynamics that from the whole lattice and defects as sites in the lattice without any dynamics. We show that synchronization and spatial intermittence are obtained as a function of the number of impurities present on a one-dimensional lattice. We also derive an analytical condition for a signal to “transpose” an impurity. For open flow models, we show that not only the presence of the impurity but also its position along the lattice and its local dynamics can be used to manipulate the lattice in order to obtain a regular or irregular motion. We also show how defects can be used to store information in a lattice.     

The Effect of Impurities in a Three-Qubit Ising Spin Model

The dynamics of genuine three-qubit entanglement in Ising spin model is investigated under the effect of impurities with different sites. The analytic expression for the three-tangle measurement is obtained. Results show that the impurity parameters exert great effect on the entanglement value. When the impurity on the boundary sit of the spin chain, the positive contribution of the impurity coefficient on the exchange interaction is greater, the stay time in the greater entanglement is longer. When the impurity sitting in the spin chain, the entanglement variation is periodic with the evolution time only at some given impurity coefficient. The realization of efficient control of the entanglement by appropriate combinations of the tunable parameters should be possible.     

Magnetic hyperfine fields of 5sp impurities in vacancy complexes in ferromagnetic metals

A survey is given of recent experimental results for the hyperfine interactions of 5sp impurities in vacancy complexes in ferromagnetic 3d host metals. Emphasis is put on changes of the impurity magnetic hyperfine fields in such complexes as compared to substitutional lattice sites. Systematic trends are presented, which are beginning to emerge from studies of Cd and Sn impurities in particular.     

Hyperfine fields at nonmagnetic impurities in ferromagnetic GdZn and GdCd

Hyperfine fields at sp impurities in ferromagnetic CsCl type compounds GdZn and GdCd have been measured by NMR method. The impurity hyperfine fields are always negative, indicating the negative polarization of s-like conduction electrons at impurities on the Zn(Cd) sites, and are smaller at the beginning and end of each sp series. This trend of the hyperfine fields is similar to that in Gd metal and is qualitatively understood by the Daniel-Friedel mechanism.     

Mobility of electrons upon scattering by a multicomponent correlated system of impurity centers

A system that contains two sorts of impurity centers spatially distributed in a random way is considered. Not all impurities of the first sort are ionized, and all the impurities of the second sort are ionized. Spatial correlations in the system of impurity ions of the first sort are investigated under conditions when the correlation radius of an impurity ion is limited from above due to a deficit of neutral impurities. The influence of randomly spatially arranged small-sized donors (impurities of the second sort) on correlations in the system of impurity ions is analyzed. The equations for describing the effect of small-sized donors on correlations in the system of impurity ions are obtained. The electron mobility at zero temperature is calculated by the example of HgSe: Fe (the correlated system of impurity centers consists of iron atoms and small-sized donors whose concentration is higher than the Mott concentration).     

Solubility of Substitutional Impurities in Interstitial Solid Solutions

The solubility coefficient of a substitutional impurity in interstitial solid solutions is calculated within a dynamic model. The presence of an interstitial component increases solubility. In solutions where the interaction between interstitial atoms is negative, a long-range order occurs at interstitial sites at temperatures lower than a certain value. This also causes changes in solubility. An increase in solubility of substitutional impurities is due to ordering at temperatures close to the transition point in the case where the concentration of the interstitial component exceeds 11 at. %. Conversely, solubility decreases due to ordering at lower concentrations. It is shown that an isotopic effect must be observed in solubility of substitutional atoms.     

States of local moment induced by nonmagnetic impurities in cuprate superconductors

By using a model Hamiltonian with d-wave superconductivity and competing antiferromagnetic (AF) orders, the local staggered magnetization distribution due to nonmagnetic impurities in cuprate superconductors is investigated. We show that the net moment induced by a single impurity corresponds to a local spin with S(z)=0 or 1/2 depending on the strength of the AF interaction U and the impurity scattering strength epsilon. Phase diagram of epsilon versus U for the moment formation is presented. We discuss the connection of this result with the Kondo problem. When two impurities are placed at the nearest neighboring sites, the net moment is always zero, unusually robust to parameter changes. For two neighboring strong impurities, separated by a Cu-ion site, the induced net moment has S(z)=0, 1/2, or 1.     

杂质对镁合金耐蚀性影响的电子理论研究

利用大角重位点阵模型建立了Mg合金［0001］对称倾斜晶界模型，应用实空间的连分数方法计算了杂质在晶界的偏聚能，杂质原子间相互作用能和不同体系的费米能级，讨论了杂质在晶界的偏聚行为，杂质间的相互作用与有序化的关系及杂质对镁合金腐蚀性能影响的物理本质. 计算结果表明，杂质原子偏聚于晶界，且主要偏聚于晶界的压缩区；杂质原子间相互排斥，因此在晶界区形成有序相；费米能级与材料的腐蚀电位存在这样的关系：材料的费米能级越高，其腐蚀电位就越低，容易被腐蚀，相反费米能级低，其腐蚀电位就高，不容易腐蚀. 体系中成分不同区域的费米能级差导致电子从费米能级高的区域流向费米能级低的区域，正是费米能级差构成了镁合金电化学腐蚀的电动势. 关键词： 电子理论 晶界偏聚 镁合金 腐蚀机理     

Dislocation nucleation and precipitation of impurity in calcium-doped NaCl-KCl crystals

In calcium-doped mixed NaCl-KCl crystals, Ca²⁺ ion sites were selectively sensed by a suitable etchant. Different impurity substructures, viz. arrays, close-networks, unevenly distributed clusters were formed by the dopant ions in the lattice. Non-uniform distributions of the impurity ions in the lattice does not nucleate dislocations. Non-structural impurities like precipitates were found to take different forms, viz. elongated rods, rectangular forms, with different orientations. Dislocations showed strong preference for the nucleation of the precipitates. The nucleation of the precipitates at sites other than those of dislocations is discussed.     

Effect of magnetic impurities in chiral <Emphasis Type="Italic">p</Emphasis>-wave superconducting nanoloops

The effect of many magnetic impurities in symmetric chiral p-wave superconducting nanoloops is investigated by numerically solving the BdG equations self-consistently. Two magnetic impurities can lead to the appearance of two impurity bound levels close to the Fermi level. The arising bound states can cross the Fermi level at the same impurity strength for the case of two independent midway impurities, while multiple zero-energy states can be obtained at two separated values of impurity strength when two independent edge impurities are present. Moreover, the multiple zero modes can only show up for appropriate relative positions between two edge impurities due to the quantum interference effect. Particularly, for some appropriate strength of two independent midway impurities, the impurity bound levels cross the Fermi level twice with increasing threaded flux, while the multiple zero modes can not emerge in the flux evolution.     

Restwiderstand von Bleischichten nach Implantation von Manganionen

The method of ion-implantation is applied to doping thin lead films with small amounts of manganese. The incident ion intensity is integrated to determine the concentration of magnetic impurities. A marked increase in film resistivity is caused by radiation damage induced in the host lattice and by resonance scattering of conduction electrons on the magnetic impurity sites. Both effects can be observed separately.     

Hydrogen impurities and μSR in ferromagnetic Ni: A self-consistent calculation

We present the first spin-polarized band calculation for hydrogen impurities in ferromagnetic Ni. A set of impurity states is split off from the bottom of the Ni conduction bands. The impurities are effectively screened, and one electron per impurity is filled in states above the pure Ni Fermi energy. The work function is raised by hydrogenation, and the magnetic moment of the Ni atoms surrounding the impurity is reduced. The contact spin density at the impurity compares favourably with μSR data.     

Local magnetic ordering of Fe impurities in Pd2MnSn

Mössbauer effect of Fe⁵⁷ embedded as very dilute substitutional impurities in Pd₂MnSn was studied. The impurities are seen to replace the three elements in the alloy. Although the Curie temperature of the alloy is 189K, well below the room temperature, the Mössbauer spectrum recorded at room temperature consisted of two distinct 6-finger magnetic hyperfine spectra and a single unsplit line. One of the 6-finger patterns which corresponds to an internal magnetic field ofH _int=?375 kOe is inferred to arise due to local magnetic coupling of the localized magnetic moments of Fe impurities at the Pd sites with those of the 4 Mn first nearest neighbours of the Fe impurities. The other 6-finger pattern which corresponds to an internal magnetic field ofH _int=?335 kOe is inferred to arise due to the local magnetic coupling of the localized magnetic moments of the Fe impurities at the Sn sites with those of the 6 Mn second nearest neighboours of the Fe impurities. The difference in the internal magnetic fields observed at the Pd and Sn sites in the alloy could be understood qualitatively, on the basis of RKKY theory, as arising due to the different conduction electron polarization contributions to the net internal magnetic field at the Fe impurity sites. The results of the measurements suggest that the localized magnetic moments of Fe⁵⁷ impurities at Pd and Sn sites are antiferromagnetically coupled with the moments of their neighbouring Mn atoms.     

Ab initio study of the EFG tensor at Cd impurities in Sc2O3 semiconductor

We present an ab initio study of diluted Cd impurities localized at both cation sites of the semiconductor Sc₂O₃. The electric-field-gradient (EFG) tensor at Cd impurities located at both cationic sites of the host structure was determined from the calculation of the electronic structure of the doped system. Calculations were performed with the full-potential augmented-plane wave plus local orbitals (APW+lo) method within the framework of the density functional theory. We studied the atomic structural relaxations and the perturbation of the electronic charge density induced by the impurities in the host system in a fully self-consistent way. We showed that the Cd impurity introduces an increase of 8% in the nearest oxygen neighbors bond-lengths, changing the EFG sign for probes located at the asymmetric cation site. The APW+lo predictions for the charged state of the Cd impurity were compared with EFG results existent in the literature, coming from time-differential γ–γ perturbed-angular-correlations experiments performed on ¹¹¹Cd-implanted Sc₂O₃ powder samples. From the excellent agreement between theory and experiment, we can strongly suggest that the Cd acceptor impurities are ionized at room temperature. Finally, we showed that simple calculations like those performed within the point-charge model with antishielding factors do not correctly describe the problem of a Cd impurity in Sc₂O₃.