Full-potential theoretical investigations of electron inelastic mean free paths and extended x-ray absorption fine structure in molybdenum
作者： C T Chantler , J D Bourke
DOI: 10.1088/0953-8984/26/14/145401
关键词: Absorption spectroscopy 、 Extended X-ray absorption fine structure 、 Electronic band structure 、 Inelastic mean free path 、 Absorption (electromagnetic radiation) 、 X-ray absorption fine structure 、 Spectroscopy 、 X-ray absorption spectroscopy 、 Chemistry 、 Atomic physics
摘要: X-ray absorption fine structure (XAFS) spectroscopy is one of the most robust, adaptable, and widely used structural analysis tools available for a range material classes from bulk solids to aqueous solutions active catalytic structures. Recent developments in XAFS theory have enabled high-accuracy calculations spectra over an extended energy using full-potential cluster modelling, demonstrated particular sensitivity fundamental electron transport property—the inelastic mean free path (IMFP). We develop IMFP unique hybrid model that simultaneously incorporates second-order excitation losses, while precisely accounting optical transitions dictated by complex band solid. These advances are coupled with improved modelling determine wide energy-range molybdenum. This represents critical test case theory, as measurements molybdenum K-edge represent accurate determinations any material. find we able reproduce oscillatory spectrum, demonstrate first-time theoretical determination coefficient entire utilizing model.
sci-hub.se 参考文章(31)
N. D. Mermin, Lindhard Dielectric Function in the Relaxation-Time Approximation Physical Review B. ,vol. 1, pp. 2362- 2363 ,(1970) , 10.1103/PHYSREVB.1.2362
A. P. Sorini, J. J. Kas, J. J. Rehr, M. P. Prange, Z. H. Levine, Ab initio calculations of electron inelastic mean free paths and stopping powers Physical Review B. ,vol. 74, pp. 165111- ,(2006) , 10.1103/PHYSREVB.74.165111
F. Javier Pérez-Pérez, Isabel Abril, Rafael Garcia-Molina, Néstor R. Arista, Collective effects in the energy loss of large hydrogen clusters Physical Review A. ,vol. 54, pp. 4145- 4152 ,(1996) , 10.1103/PHYSREVA.54.4145
Wolfgang S. M. Werner, Kathrin Glantschnig, Claudia Ambrosch-Draxl, Optical Constants and Inelastic Electron-Scattering Data for 17 Elemental Metals Journal of Physical and Chemical Reference Data. ,vol. 38, pp. 1013- 1092 ,(2009) , 10.1063/1.3243762
Yves Joly, Delphine Cabaret, Hubert Renevier, Calogero R. Natoli, Electron Population Analysis by Full-Potential X-Ray Absorption Simulations Physical Review Letters. ,vol. 82, pp. 2398- 2401 ,(1999) , 10.1103/PHYSREVLETT.82.2398
J.D. Bourke, C.T. Chantler, Finite difference method calculations of long-range X-ray absorption fine structure for copper over k≈20 Å -1 Nuclear Instruments & Methods in Physics Research Section A-accelerators Spectrometers Detectors and Associated Equipment. ,vol. 619, pp. 33- 36 ,(2010) , 10.1016/J.NIMA.2009.10.121
C.M. Kwei, Y.F. Chen, C.J. Tung, J.P. Wang, Electron inelastic mean free paths for plasmon excitations and interband transitions Surface Science. ,vol. 293, pp. 202- 210 ,(1993) , 10.1016/0039-6028(93)90314-A
Y. Joly, X-ray absorption near-edge structure calculations beyond the muffin-tin approximation Physical Review B. ,vol. 63, pp. 125120- ,(2001) , 10.1103/PHYSREVB.63.125120
C. T. Chantler, Detailed Tabulation of Atomic Form Factors, Photoelectric Absorption and Scattering Cross Section, and Mass Attenuation Coefficients in the Vicinity of Absorption Edges in the Soft X-Ray (Z=30–36, Z=60–89, E=0.1 keV–10 keV), Addressing Convergence Issues of Earlier Work Journal of Physical and Chemical Reference Data. ,vol. 29, pp. 597- 1056 ,(2000) , 10.1063/1.1321055
Z.-J. Ding, R. Shimizu, Inelastic collisions of kV electrons in solids Surface Science Letters. ,vol. 222, pp. 313- 331 ,(1989) , 10.1016/0039-6028(89)90362-2