Experimental evidence of thermal fluctuations on the X-ray absorption near-edge structure at the aluminum K-edge

After a review of temperature-dependent experimental x-ray absorption near-edge structure (XANES) and related theoretical developments, we present the Al K-edge XANES spectra of corundum and beryl for temperature ranging from 300K to 930K. These experimental results provide a first evidence of the role of thermal fluctuation in XANES at the Al K-edge especially in the pre-edge region. The study is carried out by polarized XANES measurements of single crystals. For any orientation of the sample with respect to the x-ray beam, the pre-edge peak grows and shifts to lower energy with temperature. In addition temperature induces modifications in the position and intensities of the main XANES features. First-principles DFT calculations are performed for both compounds. They show that the pre-edge peak originates from forbidden 1s to 3s transitions induced by vibrations. Three existing theoretical models are used to take vibrations into account in the absorption cross section calculations: i) an average of the XANES spectra over the thermal displacements of the absorbing atom around its equilibrium position, ii) a method based on the crude Born-Oppenheimer approximation where only the initial state is averaged over thermal displacements, iii) a convolution of the spectra obtained for the atoms at the equilibrium positions with an approximate phonon spectral function. The theoretical spectra so obtained permit to qualitatively understand the origin of the spectral modifications induced by temperature. However the correct treatment of thermal fluctuation in XANES spectroscopy requires more sophisticated theoretical tools

Temperature Dependent Polarized XANES Spectra for Zn-doped LSCO system

The cuprates seem to exhibit statistics, dimensionality and phase transitions in novel ways. The nature of excitations [i.e. quasiparticle or collective], spin-charge separation, stripes [static and dynamics], inhomogeneities, psuedogap, effect of impurity dopings [e.g. Zn, Ni] and any other phenomenon in these materials must be consistently understood. Zn-doped LSCO single crystal were grown by TSFZ technique. Temperature dependent Polarized XANES [near edge local structure] spectra were measured at the BL13-B1 [Photon Factory] in the Flourescence mode from 10 K to 300 K. Since both stripes and nonmagnetic Zn impurities substituted for Cu give rise to inhomogeneous charge and spin distribution it is interesting to understand the interplay of Zn impurities and stripes. To understand these points we have used Zn-doping and some of the results obtained are as follows: The spectra show a strong dependence with respect to the polarization angle, $\theta$, as is evident at any temperature by comparing the spectra where the electric field vector is parallel with ab-plane to the one where it is parallel to the c-axis. By using the XANES [temperature] difference spectra we have determined T* [experimentally we find, T* $\approx$ 160-170 K] for this sample. The XANES difference spectra shows that the changes in XANES features are larger in the ab-plane than the c-axis, this trend is expected since zinc is doped in the ab-plane at the copper site. Our study also complements the results in literature namely that zinc doping does not affect the c-axis transport.Comment: To appear in Physica C [ISS2001 Special Issue], related talk presented at ISS2001 as PC-16, 10 pages revtex and 7 pages of figures (pdf

XANES in (TMTSeF)2Re04: Polarization Dependence of the Se K-Edge

We have measured XANES (X-ray Absorption Near Edge Spectra) near the Re Li (i=l,II,III) edges in (TMTTF)2Re04 and (TMTSeF) 2Re04 and the Se K edge in the latter compound. An important dependence of the XANES at the Se K edge on the polarisation of the incident beam with respect to the crystal axes was observed, whose interpretation can give information on the symmetry of the unoccupied conduction band states. The positions of the Re L edges were compared with those in several inorganic compounds containing Re in various oxidation states, and were found to be, within experimental error, the same as those in KRe04, suggesting the molecular environment in the organic materials affects little the chemical state of the perrhenate anion

Role of the exchange and correlation potential into calculating the x-ray absorption spectra of half-metallic alloys: the case of Mn and Cu K-edge XANES in Cu2_2MnM (M = Al, Sn, In) Heusler alloys

This work reports a theoretical study of the x-ray absorption near-edge structure spectra at both the Cu and the Mn K-edge in several Cu$_2$MnM (M= Al, Sn and In) Heusler alloys. Our results show that {\it ab-initio} single-channel multiple-scattering calculations are able of reproducing the experimental spectra. Moreover, an extensive discussion is presented concerning the role of the final state potential needed to reproduce the experimental data of these half-metallic alloys. In particular, the effects of the cluster-size and of the exchange and correlation potential needed in reproducing all the experimental XANES features are discussed.Comment: 15 pages, 5 figure