First-principles calculation of resonant x-ray emission spectra applied to ZnO | Zendy

A. R. H. Preston | Zendy; A. DeMasi | Zendy; Louis F. J. Piper | Zendy; Kevin E. Smith | Zendy; Walter R. L. Lambrecht | Zendy; Adisak Boonchun | Zendy; T. Cheiwchanchamnangij | Zendy; J. Arnemann | Zendy; Mark van Schilfgaarde | Zendy; B. J. Ruck | Zendy

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First-principles calculation of resonant x-ray emission spectra applied to ZnO

Author(s) -

A. R. H. Preston,

A. DeMasi,

Louis F. J. Piper,

Kevin E. Smith,

Walter R. L. Lambrecht,

Adisak Boonchun,

T. Cheiwchanchamnangij,

J. Arnemann,

Mark van Schilfgaarde,

B. J. Ruck

Publication year - 2011

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.83.205106

Subject(s) - spectral line , emission spectrum , x ray , atomic physics , materials science , physics , optics , quantum mechanics

A framework for calculating the k-conserving component of K edge resonant x-ray emission spectroscopy measurements of anisotropic solids is presented. The crystalline band structure is calculated using a quasiparticle self-consistent GW implementation. Coherent spectra are calculated in the Kramers-Heisenberg formalism, and the effect of the experimental geometry in the dipole approximation is fully considered. Coherent spectra are calculated for ZnO and successfully compared to previously measured data.

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