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Phys. Rev. B 83, 205106 (2011) [7 pages]

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

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A. R. H. Preston*, A. DeMasi, L. F. J. Piper†, and K. E. Smith
Department of Physics, Boston University, 590 Commonwealth Ave., Boston, Massachusetts 02215, USA

W. R. L. Lambrecht, A. Boonchun, T. Cheiwchanchamnangij, and J. Arnemann
Department of Physics, Case Western Reserve University, Cleveland, Ohio 44106-7079, USA

M. van Schilfgaarde
School of Materials, Arizona State University, Tempe, Arizona 85284, USA

B. J. Ruck
The MacDiarmid Institute, School of Chemical and Physical Sciences, Victoria University of Wellington, P. O. Box 600, Wellington 6140, New Zealand

Received 13 July 2010; revised 7 January 2011; published 16 May 2011

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.

©2011 American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.83.205106
DOI:
10.1103/PhysRevB.83.205106
PACS:
71.55.Gs, 78.70.En, 78.70.Dm, 71.15.Mb

*andrew.preston@gmail.com; http://preston.co.nz

†Permanent address: Department of Physics, Applied Physics and Astronomy, Binghamton University, Binghamton, New York 13902, USA.

 
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