N ov 2 00 8 On the ab initio calculation of CVV Auger spectra in closed-shell systems

Content Provider	Semantic Scholar
Author	Fratesi, Guido Trioni, Mario Italo Brivio, Gian Paolo Ugenti, Simona Perfetto, Enrico Cini, Michele
Copyright Year	2008
Abstract	We propose anab initio method to evaluate the core-valence-valence (CVV) Auger sp ctrum of systems with filled valence bands. The method is based on the Cini-Saw atzky theory, and aims at estimating the parameters by first-principles calculations in the framewo rk of density-functional theory (DFT). Photoemission energies and the interaction energy for the two hole s in the final state are evaluated by performing DFT simulations for the system with varied population of ele ctronic levels. Transition matrix elements are taken from atomic results. The approach takes into account t he non-sphericity of the density of states of the emitting atom, spin-orbit interaction in core and valen ce, and non quadratic terms in the total energy expansion with respect to fractional occupation numbers. I t i tested on two benchmark systems, Zn and Cu metals, leading in both cases to L23M45M45 Auger peaks within 2 eV from the experimental ones. Detailed analysis is presented on the relative weight of the various c ntributions considered in our method, providing the basis for future development. Especially problematic i s the evaluation of the hole-hole interaction for systems with broad valence bands: our method underestimate s its value in Cu, while we obtain excellent results for this quantity in Zn. PACS numbers: 79.20.Fv, 71.15.Mb, 82.80.-d
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Language	English
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Subject Keyword	Ab initio quantum chemistry methods Bands Benchmark (computing) C little e Ag:PrThr:Pt:RBC^donor:Ord Card security code Central Core Myopathy (disorder) Copper measurement Density functional theory Electron shell Energy, Physics Estimated Fill Functional theories of grammar Interaction energy Metals Photoelectric effect Physics and Astronomy Classification Scheme Simulation Stochastic matrix
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Resource Type	Article