G Smolentsev et al 2006 J. Phys.: Condens. Matter 18 7393 doi:10.1088/0953-8984/18/31/031
G Smolentsev1, A V Soldatov1, S Pascarelli2 and G Aquilanti2
Show affiliationsA first application of the multidimensional interpolation approach to a crystalline system, namely for the determination of the structural parameters of the high-pressure Cmcm phase of InAs, is reported. The method of local three-dimensional (3D) geometry investigation is based on the fitting of the experimental x-ray absorption near edge structure (XANES) data using a multidimensional interpolation of spectra as a function of structural parameters and full multiple scattering (MS) calculations. The procedure is divided into the following steps: the construction of an interpolation polynomial, the calculation of its energy-dependent coefficients using multiple scattering theory, and the minimization of the discrepancy between interpolated and experimental data varying structural parameters. Additionally, the method of XANES calculations has been tested for the reference phase of InAs (with Fm3m symmetry) with well-known structure. To achieve a higher sensitivity of the method on the structural parameters and to exclude the influence of non-structural factors on the results of the fitting, we have analysed the differences between spectra corresponding to the different crystal phases. The best-fit geometry with the cell parameters a = c = 5.366 Å and b = 5.411 Å and the internal cell parameter (which corresponds to the displacement of atoms in the y direction) δ = 0.025, has been found for InAs at 19 GPa.
62.50.-p High-pressure effects in solids and liquids
61.50.-f Structure of bulk crystals
61.05.cj X-ray absorption spectroscopy: EXAFS, NEXAFS, XANES, etc.
Issue 31 (9 August 2006)
Received 31 December 2005, in final form 15 May 2006
Published 21 July 2006
G Smolentsev et al 2006 J. Phys.: Condens. Matter 18 7393
Gregory J Galloway and Didier A Solis 2007 Class. Quantum Grav. 24 3125
Q Jia et al 2009 J. Phys.: Conf. Ser. 190 012157
S. C. Chapman et al. 2004 ApJ 611 732
A K Kazansky 1992 J. Phys. B: At. Mol. Opt. Phys. 25 L511
Yu Dai et al. 2010 The Astronomical Journal 139 626
Stephen E. Levine and Linda S. Sparke 1998 ApJ 503 125
Zbigniew Banach and Wieslaw Larecki 2004 J. Phys. A: Math. Gen. 37 11053
Hajime Tanida et al 2009 J. Phys.: Conf. Ser. 190 012061
A.I. Smolyakov et al 2009 Nucl. Fusion 49 125001