Influence of the Magnetic Moment on the Atomic Distance in Amorphous Ce_xRu_(100-x)

We perform the extended x-ray absorption fine structure(EXAFS) measurement to investigate the local structure of amorphous alloys Ce_xRu__(100-x)(x = 9,43 and 80).The interatomic distances of the nearest Ru-Ce and Ru-Ru pairs derived from EXAFS are fully independent of Ce concentration.On the other hand the distance between neighboring Ce atoms increases sharply with the Ce content,which is exactly proportional to the Ce effective magnetic moment.We discuss the relation between the atomic distance and the effective magnetic moment from the point of view of the magneto-volume effect.     

Icosahedral order in Cu-Zr amorphous alloys studied by means of X-ray absorption fine structure and molecular dynamics simulations

We have used the X-ray absorption fine structure method and molecular dynamics (MD) simulations to characterize atomic order in Cu-Zr metallic glasses (MGs). The microstructure of these MGs is described in terms of interconnected icosahedral-like clusters (superclusters) which are basic building units reproducing the stoichiometry of the system. The equilibrium MD configurations are used as an input for ab initio calculations of the extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES) spectra. The theoretical EXAFS and XANES spectra are compared with those measured for rapidly quenched glassy Cu-Zr alloys. We demonstrate that the experimental results are well reproduced by EXAFS modeling of the population of the superclusters derived from the MD configuration. The average local structural motif can be approximated by Cu-centered icosahedral-like cluster satisfying the condition of maximal local packing efficiency and approximating the system stoichiometry. The simulated XANES exhibits good agreement with experiment, indicating that the atomic order of the MD configuration is consistent with that of the real alloy structure over distances of about 1?nm.     

Effect of pressure on magnetoelastic coupling in 3d metal alloys studied with x-ray absorption spectroscopy

Using x-ray absorption spectroscopy, we have studied the effect of pressure on femtometer-scale bond strain due to anisotropic magnetostriction in a thin FeCo film. At 7 GPa local magnetostrictive strain is found to be larger than at ambient, in agreement with spin-polarized ab initio electronic structure calculations, but contrary to the expected effect of compression on bond stiffness. The availability of high pressure data on local magnetostrictive strain opens new capabilities for validating theoretical predictions and can lead to the development of materials with the desired properties.     

Iron oxidation, interfacial expansion, and buckling at the Fe/NiO(001) interface

In order to provide a structural basis for a physical understanding of exchange bias in metal/magnetic-oxide interfaces, we have determined the structure of the Fe/NiO(001) interface by means of x-ray absorption spectroscopy and ab initio density functional theory calculations. A Fe-Ni alloyed phase on top of an interfacial FeO planar layer is formed. The FeO layer exhibits a 7% expanded interlayer distance and a 0.3 A buckling; its presence is predicted to increase the spin magnetic moment of the interface Fe atoms by 0.6 mu(B), compared to the ideally abrupt interface.     

Magnetic ordering in digital alloys of group-IV semiconductors with 3<Emphasis Type="Italic">d</Emphasis>-transition metals

The ab initio investigation of the magnetic ordering in digital alloys consisting of monolayers of 3d-transition metals Ti, V, Cr, Mn, Fe, Co, and Ni introduced into the Si, Ge, and Si_0.5Ge_0.5 semiconductor hosts is reported. The calculations of the parameters of the exchange interactions and total-energy calculations indicate that the ferromagnetic order appears only in the manganese monolayers, whereas the antiferromagnetic order is more probable in V, Cr, and Fe monolayers, and Ti, Co, and Ni monolayers are nonmagnetic. The stability of the ferromagnetic phase in digital alloys containing manganese monolayers has been analyzed using the calculations of magnon spectra.     

Shape resonances of oriented molecules: ab initio theory and experiment on hydrocarbon molecules

We report ab initio calculations of the x-ray absorption cross section for the near edge x-ray absorption fine structure of C2H6, and C2H4, and C2H2 at the C K-edge, based on a full multiple scattering formalism. The angular dependence of the electric dipole transition in the calculations as well as the angular dependent experiments for the oriented molecules give a good opportunity to compare both. The resonance can be assigned to a sigma(*) shape resonance. The multiple scattering formalism and the experiment agree well and thereby support the existence of such features in the spectra.     

Magnetism in systems with reduced dimensionality and chemical disorder: The local environment effects

We study influence of the local chemical environment, the so-called local environment effects, on the electronic structure and properties of magnetic systems with reduced dimensionality and chemical disorder, and show that they play a crucial role in a vicinity of magnetic instability. As a model, we consider Fe–Ni Invar. We present results obtained from ab initio calculations of the electronic structure, magnetic moments, and exchange interactions in random fcc Fe–Ni alloy, for a single monolayer alloy film on a Cu (0 0 1) substrate as well as in the bulk. We analyze the difference between the film and the bulk magnetization, which is found to be most pronounced for dilute alloys. We also analyze a sensitivity of the individual magnetic moments and effective exchange parameters to the local chemical environment of the atoms.     

A first-principles study aided with Monte Carlo simulations of carbon doped iron-manganese alloys

We have investigated the complex magnetic properties of Fe_1?x Mn _x C _y alloys by using an iterative combination of ab initio calculations and Monte Carlo simulations. The latter gives insight into finite temperature magnetism and allows to determine the critical temperature of magnetic phase transitions. We restrict the investigation to ordered systems with 25, 50 and 75% manganese and study the influence of carbon at octahedral interstitial sites on the magnetic properties. The combination of ab initio calculations with Monte Carlo simulations turns out to be a powerful tool to determine the complex magnetic structures, which originate from the competition of ferro- and antiferromagnetic interactions in the FeMn alloys.     

Evidence of cobalt-vacancy complexes in Zn(1-x)Co(x)O dilute magnetic semiconductors

We investigate the local structure of ferromagnetic Zn(1-x)Co(x)O epilayers by coupling polarization-dependent x-ray absorption spectroscopy and ab initio calculations of selected defect structures. We give clear evidence of the presence of oxygen vacancies, located close to the Co atoms in a specific complex configuration. We also establish the upper concentration limit of metallic parasitic nanophases and their contribution to magnetism. Our results lead to the conclusion that oxygen vacancies play an important role in originating the high temperature ferromagnetism of Zn(1-x)Co(x)O.     

Direct observation of orbital magnetism in cubic solids

We present x-ray magnetic circular dichroism determinations of the orbital/spin magnetic moment ratios of dilute 3d-series impurities in Au (and Cu) host matrices. This is the first direct measurement of considerable orbital moments in cubic symmetry for a localized impurity in a bulk metal host. It is shown that the unquenching of orbital magnetism depends on a delicate balance of hybridization effects between the local impurity with the host and the filling of the 3d states of the impurity. The results are accompanied by ab initio calculations that support our experimental findings.     

Influence of the magnetic state on the chemical order-disorder transition temperature in Fe-Ni permalloy

In magnetic alloys, the effect of finite temperature magnetic excitations on phase stability below the Curie temperature is poorly investigated, although many systems undergo phase transitions in this temperature range. We consider random Ni-rich Fe-Ni alloys, which undergo chemical order-disorder transition approximately 100 K below their Curie temperature, to demonstrate from ab initio calculations that deviations of the global magnetic state from ideal ferromagnetic order due to temperature induced magnetization reduction have a crucial effect on the chemical transition temperature. We propose a scheme where the magnetic state is described by partially disordered local magnetic moments, which in combination with Heisenberg Monte Carlo simulations of the magnetization allows us to reproduce the transition temperature in good agreement with experimental data.     

Co-substitution effects on the Fe valence in the BaFe2As2 superconducting compound: a study of hard x-ray absorption spectroscopy

The Fe K x-ray absorption near edge structure of BaFe(2-x)Co(x)As(2) superconductors was investigated. No appreciable alteration in shape or energy position of this edge was observed with Co substitution. This result provides experimental support to previous ab initio calculations in which the extra Co electron is concentrated at the substitute site and do not change the electronic occupation of the Fe ions. Superconductivity may emerge due to bonding modifications induced by the substitute atom that weakens the spin-density-wave ground state by reducing the Fe local moments and/or increasing the elastic energy penalty of the accompanying orthorhombic distortion.     

Resolving complex atomic-scale spin structures by spin-polarized scanning tunneling microscopy

The spin-polarized scanning tunneling microscope (SP-STM) operated in the constant current mode is proposed as a powerful tool to investigate complex atomic-scale magnetic structures of otherwise chemically equivalent atoms. The potential of this approach is demonstrated by successfully resolving the magnetic structure of Cr/Ag(111), which is predicted on the basis of ab initio vector spin-density calculations to be a coplanar noncollinear periodic 120 degrees Néel structure. Different operating modes of the SP-STM are discussed on the basis of the model of Tersoff and Hamann.     

Structural and Magnetic Properties of Codoped ZnO based Diluted Magnetic Semiconductors

Zn1-xCoxO （x = 0.01, 0.02, 0.05, 0.10 and 0.20） diluted magnetic semiconductors are prepared by the sol-gel method. The structural and magnetic properties of the samples are studied using x-ray diffraction （XRD）, extended x-ray absorption fine structure （EXAFS） and superconducting quantum interference device （SQUID）. The XRD patterns does not show any signal of precipitates that are different from wurtzite type ZnO when Co content is lower than x = 0.10. An EXAFS technique for the Co K-edge has been employed to probe the local structures around Co atoms doped in ZnO powders by fluorescence mode. The simulation results for the first shell EXAFS signals indicate that Zn sites can be substituted by Co atoms when Co content is lower than x = 0.05. The SQUID results show that the samples （x 〈 0.05） exhibit clear hysteresis loops at 300K, and magnetization versus temperature from 5 K to 350K at H = 100 Oe for the sample x = 0.02 shows that the samples have ferromagnetism above room temperature. A double-exchange mechanism is proposed to explain the ferromagnetic properties of the samples.     

Co1-xMnx合金电子结构和磁性的理论研究

Co_1-xMn_x合金的磁性强烈地依赖于其结构以及Mn的相对含量.从第一性原理出发,用线性缀加平面波(LAPW)方法,分别计算了x=0.00,0.25,0.50,0.75,1.00的情况下,面心立方(fcc)和体心立方(bcc)结构的Co_1-xMn_x合金的电子结构和基态磁性.随x的增大,fcc结构的Co_1-xMn_x合金的磁性从铁磁性和亚铁磁性变为反铁磁性;bcc结构Co相似文献   

Charge distributions in metallic alloys: a charge-excess functional theory approach

The distribution of local charge (DLC) excesses in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological charge-excess functional theory is obtained which is determined by three concentration dependent, material specific parameters that can be obtained from ab initio calculations. The theory requires modest computational efforts and reproduces with an excellent accuracy the DLC and the electrostatic energies of ordered, substitutionally disordered, or segregating metallic alloys and, hence, can be considered an efficient approach alternative to conventional electronic structure calculations. The substantial reduction of computing time opens new perspectives for the understanding of metallic systems and their mechanical properties.     

Probing NiO nanocrystals by EXAFS spectroscopy

The structure relaxation in nanocrystalline NiO (nano-NiO, 13 nm crystallite size) has been studied by X-ray absorption spectroscopy at the Ni K-edge at 300 K. Conventional single-scattering analysis of the EXAFS signals from the first two coordination shells showed a lattice volume expansion by about 1% and a contraction of the Ni–O bonds by about 0.5% in nano-NiO compared to microcrystalline NiO. A more sophisticated approach, based on a combination of classical molecular dynamics and ab initio multiple-scattering EXAFS theory, allowed us to interpret both static relaxation and lattice dynamics in nano-NiO.     

Phase transition of solid bismuth under high pressure

As a widely used pressure calibrator, the structural phase transitions of bismuth from phase I, to phase II, to phase III,and then to phase V with increasing pressure at 300 K have been widely confirmed. However, there are different structural versions for phase III, most of which are determined by x-ray diffraction(XRD) technology. Using x-ray absorption fine structure(XAFS) measurements combined with ab initio calculations, we show that the proposed incommensurate composite structure of bismuth of the three configurations is the best option. An abnormal continuous increase of the nearest-neighbor distance of phase III with elevated pressure is also observed. The electronic structure transformation from semimetal to metal is responsible for the complex behavior of structure transformation.     

Metal-induced gap states at well defined alkali-halide/metal interfaces

In order to search for states specific to insulator/metal interfaces, we have studied epitaxially grown interfaces with element-selective near edge x-ray absorption fine structure. An extra peak is observed below the bulk edge onset for LiCl films on Cu and Ag substrates. The nature of chemical bonds as probed by x-ray photoemission spectroscopy and Auger electron spectroscopy remains unchanged, so we regard this as evidence for metal-induced gap states (MIGS) formed by the proximity to a metal, rather than local bonds at the interface. The dependence on the film thickness shows that the MIGS are as thin as one monolayer. An ab initio electronic structure calculation supports the existence of the MIGS that are strongly localized at the interface.