Xclaim: A graphical interface for the calculation of core-hole spectroscopies

•The program Xclaim (X-ray core level atomic multiplets) calculates core-hole spectra.•Crystal field under an arbitrary point symmetry and hybridization with ligands.•X-ray absorption spectroscopy (XAS), X-ray photoemission spectroscopy (XPS), photoemission spectroscopy (PES) and inverse photoemissi...

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Veröffentlicht in:Journal of electron spectroscopy and related phenomena 2015-07, Vol.202 (C), p.81-88
Hauptverfasser: Fernández-Rodríguez, Javier, Toby, Brian, van Veenendaal, Michel
Format: Artikel
Sprache:eng
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Zusammenfassung:•The program Xclaim (X-ray core level atomic multiplets) calculates core-hole spectra.•Crystal field under an arbitrary point symmetry and hybridization with ligands.•X-ray absorption spectroscopy (XAS), X-ray photoemission spectroscopy (XPS), photoemission spectroscopy (PES) and inverse photoemission (IPES). Xclaim (X-ray core level atomic multiplets) is a graphical interface for the calculation of core-hole spectroscopy and ground state properties within a charge-transfer multiplet model taking into account a many-body Hamiltonian with Coulomb, spin–orbit, crystal-field, and hybridization interactions. Using Coulomb and spin–orbit parameters calculated in the Hartree–Fock limit and ligand field parameters (crystal-field, hybridization and charge-transfer energy) the program calculates X-ray absorption spectroscopy (XAS), X-ray photoemission spectroscopy (XPS), photoemission spectroscopy (PES) and inverse photoemission (IPES). The program runs on Linux, Windows and MacOS platforms.
ISSN:0368-2048
1873-2526
DOI:10.1016/j.elspec.2015.03.010