Title

Electronic structure of polycrystalline cadmium dichloride studied by X-ray spectroscopies and ab initio calculations

Document Type

Article

Publication Date

8-15-2012

Publication Title

Materials Chemistry and Physics

First page number:

1036

Last page number:

1043

Abstract

The electronic structure of cadmium dichloride has been studied by X-ray absorption near edge structure (XANES) and, for the first time, by resonant inelastic X-ray scattering (RIXS) at the Cl K edge. Good agreement was obtained between the non-resonant X-ray emission (XES) along with XANES experimental spectra and the calculated Cl 3p local partial density of states (DOS). The calculations were performed using the full-potential linearized-augmented-plane-wave with the local orbitals (FP-(L)APW_lo) method utilized in the WIEN2k code. It was shown that the position of the RIXS band in CdCl2 follows a linear dispersion according to the Raman–Stokes law if the excitation energy is tuned below the absorption threshold. The situation changes for core excitation above the photoabsorption threshold where the dispersion relation is split into two branches. The position of the resonant contribution does not depend on the excitation energy, while the excitonic sideband follows the Raman–Stoke law. Combined XANES and RIXS measurements compared to calculated band structure allowed us to determine the direct band gap of CdCl2 to be at 5.7 ± 0.05 eV.

Keywords

Band structure; Cadmium compounds; Electronic structure; Energy gap (Physics); XANES; X-ray absorption near edge structure; X-ray scattering; X-ray spectroscopy; X-rays – Scattering

Disciplines

Biological and Chemical Physics | Chemistry | Inorganic Chemistry

Language

English

Permissions

Use Find in Your Library, contact the author, or use interlibrary loan to garner a copy of the article. Publisher copyright policy allows author to archive post-print (author’s final manuscript). When post-print is available or publisher policy changes, the article will be deposited

Identifier

DOI: http://dx.doi.org/10.1016/j.matchemphys.2012.06.010

Publisher Citation

I.N. Demchenko, M. Chernyshova, W.C. Stolte, D.T. Speaks, A. Derkachova, Electronic structure of polycrystalline cadmium dichloride studied by X-ray spectroscopies and ab initio calculations, Materials Chemistry and Physics, Volume 135, Issues 2–3, 15 August 2012, Pages 1036-1043, ISSN 0254-0584, 10.1016/j.matchemphys.2012.06.010.

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