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All-electron many-body approach to resonant inelastic X-ray scattering.
Vorwerk, Christian; Sottile, Francesco; Draxl, Claudia.
Afiliação
  • Vorwerk C; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 2, Berlin, Germany. claudia.draxl@physik.hu-berlin.de.
  • Sottile F; LSI, Ecole Polytechnique, CNRS, CEA, Institut Polytechnique de Paris, F-91128 Palaiseau, France.
  • Draxl C; Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 2, Berlin, Germany. claudia.draxl@physik.hu-berlin.de.
Phys Chem Chem Phys ; 24(29): 17439-17448, 2022 Jul 27.
Article em En | MEDLINE | ID: mdl-35708135
We present a formalism for the resonant inelastic X-ray scattering (RIXS) cross section. The resulting compact expression in terms of polarizability matrix elements, particularly lends itself to the implementation in an all-electron many-body perturbation theory (MBPT) framework, which is realized in the full-potential package exciting. With the carbon K edge RIXS of diamond and the oxygen K edge RIXS of ß-Ga2O3, respectively, we demonstrate the importance of electron-hole correlation and atomic coherence in the RIXS spectra.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Ano de publicação: 2022 Tipo de documento: Article