Verification of a Distortion in the Microstructure of GaN Detected by EXAFS Using Ab Initio Density Functional Theory Calculations

X-ray absorption fine structure (XAFS) measurements on a series of epitaxially grown GaN samples have shown a distortion in the microstructure of GaN. More specifically the central N atom is 4-fold coordinated but the four Ga atoms are not equidistant. It has been shown that 2.9 to 3.5 of them (depending on the growth conditions) are found in the expected from XRD distance of 1.94 A and the remaining are at a distance longer by approximately 15%. Second derivative calculation of the conformation energy using the Density Functional Theory (DFT) is used to investigate if the symmetric GaN cluster as given by XRD is the most energetically favorable configuration and if not which distorted structure corresponds to the most energetically favorable one. A very good agreement between DFT results and experimental XAFS spectra has been found. Generalization this technique to other dislocated clusters is also discussed

Local environment of Nitrogen in GaN{y}As{1-y} epilayers on GaAs (001) studied using X-ray absorption near edge spectroscopy

X-ray absorption near-edge spectroscopy (XANES) is used to study the N environment in bulk GaN and in GaN{y}As{1-y} epilayers on GaAs (001), for y \~5%. Density-functional optimized structures were used to predict XANES via multiple-scattering theory. We obtain striking agreement for pure GaN. An alloy model with nitrogen pairs on Ga accurately predicts the threshold energy, the width of the XANES ``white line'', and features above threshold, for the given X-ray polarization. The presence of N-pairs may point to a role for molecular N_2 in epitaxial growth kinetics.Comment: Four pages (PRL style) with two figure

Ca L2,3 edge XANES and Sr K edge EXAFS study of hydroxyapatite and fossil bone apatite

Upon burial, the organic and inorganic components of hard tissues such as bone, teeth, and tusks are subjected to various alterations as a result of interactions with the chemical milieu of soil, groundwater, and presence of microorganisms. In this study, simulation of the Ca L$_{2,3}$-edge X-ray absorption near edge structure (XANES) spectrum of hydroxyapatite, using the CTM4XAS code, reveals that the different symmetry of the two nonequivalent Ca$_{(1)}$ and Ca${(2)}$ sites in the unit cell gives rise to specific spectral features. Moreover, Ca L$_{2,3}$-edge XANES spectroscopy is applied in order to assess variations in fossil bone apatite crystallinity due to heavy bacterial alteration and catastrophic mineral dissolution, compared to well-preserved fossil apatite, fresh bone, and geologic apatite reference samples. Fossilization-induced chemical alterations are investigated by means of Ca L$_{2,3}$-edge XANES and scanning electron microscopy (SEM) and are related to histological evaluation using optical microscopy images. Finally, the variations in the bonding environment of Sr and its preference for substitution in the Ca$_{(1)}$ or Ca$_{(2)}$ sites upon increasing the Sr/Ca ratio is assessed by Sr K-edge extended X-ray absorption fine structure (EXAFS) spectroscopy

Characterization of fossil remains using XRF, XPS and XAFS spectroscopies

Synchrotron radiation micro-X-Ray Fluorescence (m-XRF), X-ray photoelectron (XPS) and X-ray Absorption Fine Structure (XAFS) spectroscopies are applied for the study of paleontological findings. More specifically the costal plate of a gigantic terrestrial turtle Titanochelon bacharidisi and a fossilized coprolite of the cave spotted hyena Crocuta crocuta spelaea are studied. Ca L2,3-edge NEXAFS and Ca 2p XPS are applied for the identification and quantification of apatite and Ca containing minerals. XRF mapping and XAFS are employed for the study of the spatial distribution and speciation of the minerals related to the deposition environment.Fil: Zougrou, I.M.. Aristotle University of Thessalonik; GreciaFil: Katsikini, M.. Aristotle University of Thessalonik; GreciaFil: Pinakidou, F.. Aristotle University of Thessalonik; GreciaFil: Brzhezinskaya, M.. No especifíca;Fil: Papadopoulou, L.. Aristotle University of Thessalonik; GreciaFil: Vlachos, Evangelos. Aristotle University of Thessalonik; Grecia. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Tsoukala, E.. Aristotle University of Thessalonik; GreciaFil: Paloura, E.C.. Aristotle University of Thessalonik; Greci

Extended X-ray absorption fine structure study of Er bonding in AlNO:Erx films with x <= 3.6%

The structural properties of Er-doped AlNO epilayers grown by radio frequency magnetron sputtering were studied by Extended X-ray Absorption Fine Structure (EXAFS) spectra recorded at the Er L3 edge. The analysis revealed that Er substitutes for Al in all the studied samples and the increase in Er concentration from 0.5 to 3.6 at.% is not accompanied by formation of ErN, Er2O3 or Er clusters. Simultaneously recorded X-ray Absorption Near Edge Structure (XANES) spectra verify that the bonding configuration of Er is similar in all studied samples. The Er-N distance is constant at 2.18-2.19 Å i.e. approximately 15% larger than the Al-N bondlength, revealing that the introduction of Er in the cation sublattice causes considerable local distortion. The Debye-Waller factor, which measures the static disorder, of the second nearest shell of Al neighbors, has a local minimum for the sample containing 1% Er that coincides with the highest photoluminescence efficiency of the sample set

Local bonding geometry of oxygen implanted in GAN: a depth \u2013 dependent study

The bonding environment of oxygen implanted in GaN is studied using near edge X-ray absorption fine structure spectroscopy at the O-K-edge. The 70 keV oxygen ions form a 200 nm-thick subsurface layer that is highly defective or amorphous depending on the implantation fluence which ranges from 1 71015 cm&#8722;2 to 1 71017 cm&#8722;2. The information depth of the fluorescence photons varies from 50 to 63 nm, depending on the angle of incidence. The spectra are simulated using the FEFF8 code and assuming various models, e.g., O interstitial, O substitutional in N sites, Ga and N vacancies, and various polymorphs of Ga2O3. The lattice disorder is modelled by displacing atoms from their equilibrium positions by adding to their Cartesian coordinates random numbers that belong to normal distributions. The simulation results reveal that at the low fluence limit, the O atoms occupy interstitial sites preferentially in the empty channels aligned to the c-axis and in the atomic planes containing the Ga atoms. When the fluence is equal to 1 71016 cm&#8722;2 the O atoms substitute N while at 1 71017 cm&#8722;2 they form mixed GaOxNy phases with the N/O ratio decreasing with increasing depth, i.e., as we approach the peak of the implanted O profile