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This article presents a Bayesian sparse modeling method to analyze extended x-ray absorption fine structure (EXAFS) data with basis functions built on two-body signals. This method does not require any structural model and allows us to evaluate regression coefficients proportional to the radial distribution functions of the respective elements and their errors and is very effective for analysis of EXAFS with weak absorption intensity and severe signal-to-noise ratios. As an application example, we used it to analyze the EXAFS of an yttrium oxyhydride (YOxHy) epitaxial thin film. These EXAFS data show weak absorption intensity and a severe signal-to-noise ratio due to the small amount of x-ray absorption in the thin film sample. However, this approach revealed that the radial distance ratio of the second neighbor yttrium to the first neighbor oxygen coincides with that of a tetrahedral configuration. This result demonstrates that the interstitial oxygen position is tetrahedral in the YOxHy thin film. [ABSTRACT FROM AUTHOR]

Dielectric polymers such as polyethylene (PE) have a wide range of energy and electronic applications. While recent studies have shown significant effects of chemical defects on the electronic structure of PE, those on the dielectric properties remain elusive. Here, first-principles quantum-mechanical calculations show anisotropic dielectric constants of PE, which are sensitive to the type of defects. Specifically, addition of iodine defects increases the high-frequency dielectric constant. Addition of hydroxyl or carboxyl group, on the other hand, causes noticeable anisotropic changes in the static dielectric constant, which is well elucidated through the rotation and concerted motions of chemical groups. The sensitivity of these defects may be exploited to rationally alter the behavior of PE. [ABSTRACT FROM AUTHOR]