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    "info": {
        "author": "David Kalliecharan",
        "author_email": "david@david.science",
        "bugtrack_url": null,
        "classifiers": [
            "Intended Audience :: Developers",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: ISC License (ISCL)",
            "Natural Language :: English",
            "Operating System :: OS Independent",
            "Programming Language :: Python :: 3",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Scientific/Engineering :: Physics"
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        "description": "# surfsci\n\nA suite of tools for handling surface science related data. This project will\ncontain tools for the following:\n\n* X-ray photoelectron spectroscopy (XPS)\n\n## Future\n\n* Docmuentation (priority)\n\n## X-ray Photonelectron Spectroscopy\n\n### Example\n\nAn example analyzing a Ge peak fit within CasaXPS.\n\n\tfrom surfsci import xps\n\n\t# Shortcut for the XPS machine at Dalhousie\n\t# xps_mach = 'Dalhousie'\n\t# mach = xps.mach_param[xps_mach]\n\tmach = {\n\t\t'coef' : [0.9033, -4.0724, 5.0677, 1.1066],\n\t\t'scale'     : 0.01,\n\t\t'work_func' : 4.6,\n\t}\n\thv = xps.photon_energy['Al']\n\n\t# Pass energy [eV], found from XPS operator\n\tpe = 30\n\n\tsfwagner_Ge = xps.sf.Ge['3d'].area\n\n\tdata = xps.parser.CasaXPS('Ge_example.csv')\n\n\t# Labels defined by user in CasaXPS fits\n\tpk_lbl = 'Ge 3d'\n\tbe = data.binding_energy(pk_lbl)\n\tarea = data.area(pk_lbl)\n\n\tke = xps.kinetic_energy(be, hv, mach['work_func'])\n\n\tt_fn = xps.transmission(ke, pe, mach['coef'], mach['scale'])\n\tt_fn_wagner = 1/ke # Proportional to 1/KE\n\n\tsf_mach = xps.sf_machine(sfwagner_Ge, t_fn, t_fn_wagner)\n\n\tpk_corr = xps.peak_correction(area, sf_mach)\n\n\t# NOTE Use the surfsci.xps.XPSPeak(...) helper for convienence\n\t# analyzed_Ge = xps.XPSPeak(pk_lbl, be, area, sfwagner_Ge, hv, pe, mach)\n\n\t# NOTE Returns pandas.DataFrame with all parameters calculated.\n\t# The user can also query parameters individually\n\t# df = analyzed_Ge.df()\n\n### Matrix Factor corrections\n\nIf using multple elements within a matrix (e.g. an alloy), you can utilize the\n`surfsci.xps.matrix_factor` function. You require the inelastic mean free path\nof electron scattering (*imfp*) of both species in bulk and the density, as\nwell as the *imfp* of the matrix at the measured kinetic energies of both\nelements. For example, if you have two corrected peaks: `pk_Mn_corr`, and\n`pk_Ge_corr`. The *imfp* can be calculated using the TPP-2M equation for\ninelastic mean free path, found in the following reference:\n\nS. Tanuma, C. J. Powel, D. R. Penn, *Surf. Interf. Anal.*, Vol 21, 165 (1994)\n\n\n\tfrom surfsci import xps\n\t# pk_Mn_corr and pk_Ge_corr calculated as in the example above\n\n\t# a is the kinetic energy used to determine imfp of Ge in Bulk\n\timfp_matrix_a = 21.17\n\timfp_Ge_a = 29.84\n\trho_Ge_a = 5.32\n\n\t# b is the kinetic energy used to determine imfp of Mn in Bulk\n\timfp_matrix_b = 14.17\n\timfp_Mn_b = 14.87\n\trho_Mn_b = 7.43\n\n\tmat_fact = xps.matrix_factor(imfp_Ge_a, imfp_Mn_b,\n\t\t\t\t\t\t\t\t mfp_matrix_a, mfp_matrix_b,\n\t\t\t\t\t\t\t\t rho_Ge_a, rho_Mn_b)\n\trelative_pk_Ge_corr = (pk_Ge_corr/pk_Mn_corr)*mat_fact\n\n\t# NOTE because Mn is used as the normalizing component we can use its\n\t# corrected peak value directly, all other elements require the matrix\n\t# factor correction\n\tprint('Ratios of Mn and Ge in MnGe matrix')\n\tprint('Mn : {:0.4e}'.format(pk_Mn_corr))\n\tprint('Ge : {:0.4e}'.format(relative_pk_Ge_corr))\n\n### sfwagner.{db,py}: Empirically derived set of atomic sensitivity factors for XPS\n\nThe data in Appendix 5 is reproduced and provided here for non-profit use with\npermission of the publisher John Wiley & Sons Ltd.\n\n\"Practical Surface Analysis by Auger and X-ray Photoelectron Spectroscopy\",\nD. Briggs and M. P. Seah,\nAppendix 5, p511-514,\nPublished by J. Wiley and Sons in 1983, ISBN 0-471-26279\n\nCopyright (c) 1983 by John Wiley & Sons Ltd.\n\nThe original set of data first appeared in the following resource:\nC. D. Wagner, L. E. Davis, M. V. Zeller, J. A. Taylor, R. M. Raymond and L. H. Gale,\nSurf. Interface Anal., 3. 211 (1981)\n\nAny use of this data must include the citations above in any work.\n\n## Electron Inelastic Mean Free Path (IMFP)\nElectron IMFP can be calculated from using the Tanuma, Powel, Penn modified\n(TPP-2M) equation derived from equations (3), (4b,c,d,e) and (8) in the\nfollowing reference:\n\nS. Tanuma, C. J. Powel, D. R. Penn, *Surf. Interf. Anal.*, Vol 21, 165 (1994)\n\nFor convienence the IMFP TPP-2M equation is located in `surfsci.scatter` and\ncan be used as such:\n\n\tfrom surfsci import scatter\n\n\t# Mn example\n\tkinetic_energy = 1000 # Can be calculated from surfsci.xps.kinetic_energy\n\n\trho = 7.43         # [g/cc]\n\tNv = 7             # valence electrons\n\tM = 53.938         # atomic mass\n\tbandgap_energy = 0 # [eV]\n\n\t# Return SI units [m]\n\timfp_Mn = scatter.imfp_TPP2M(kinetic_energy, rho, M, Nv,\n\t\t\t\t\t\t\t\t bandgap_energy, 'SI')\n\nThe value here can be used in the `surfsci.xps.matrix_factor` calculations\noutlined above.\n\n\n",
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