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Article Dans Une Revue Computer Physics Communications Année : 2011

MsSpec-1.0: A multiple scattering package for electron spectroscopies in material science

Résumé

We present a multiple scattering package to calculate the cross-section of various spectroscopies namely photoelectron diffraction (PED), Auger electron diffraction (AED), X-ray absorption (XAS), low-energy electron diffraction (LEED) and Auger photoelectron coincidence spectroscopy (APECS). This package is composed of three main codes, computing respectively the cluster, the potential and the cross-section. In the latter case, in order to cover a range of energies as wide as possible, three different algorithms are provided to perform the multiple scattering calculation: full matrix inversion, series expansion or correlation expansion of the multiple scattering matrix. Numerous other small Fortran codes or bash/csh shell scripts are also provided to perform specific tasks. The cross-section code is built by the user from a library of subroutines using a makefile.

Dates et versions

hal-00846578 , version 1 (19-07-2013)

Identifiants

Citer

Didier Sébilleau, Calogero Natoli, George M. Gavaza, Haifeng Zhao, Fabiana da Pieve, et al.. MsSpec-1.0: A multiple scattering package for electron spectroscopies in material science. Computer Physics Communications, 2011, 182 (12), pp.2567-2579. ⟨10.1016/j.cpc.2011.07.012⟩. ⟨hal-00846578⟩
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