Ab-Initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO and CdO
Schleife, A., Roedl, C., Fuchs, F., Furthmueller, J., Bechstedt, F., Jefferson, P. H., Veal, T. D. (Tim D.), McConville, C. F. (Chris F.), Piper, L. F. J., DeMasi, A., Smith, K. E., Loesch, H., Goldhahn, R., Cobet, C., Zuniga-Perez, J. and Munoz-Sanjose, V. (2008) Ab-Initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO and CdO. In: 13th International Conference on II-VI Compounds, Jeju City, South Korea, Sep 10-14, 2007. Published in: European Polymer Journal, Vol.53 (No.5 Part 2 Sp. Iss. SI). pp. 2811-2815.Full text not available from this repository.
We present ab-initio calculations of excited-state properties within single-particle and two-particle approaches in comparison with corresponding experimental results. For the theoretical treatment of the electronic structure, we compute eigenvalues and eigenfunctions by using a spatially nonlocal exchange-correlation potential. From this starting point, quasiparticle energies within the fully frequency-dependent G(0)W(0) approximation are obtained. By solving the Bethe-Salpeter equation, we evaluate optical properties, including the electron-hole attraction and the local-field effects. The results are compared with experimental spectra from soft X-ray emission, as well as from X-ray photoelectron spectroscopy or ellipsometry measurements. In more detail, we compute the valence-band densities of states, bound excitons, and the dielectric function. For the latter, we discuss both the absorption edge and higher critical points.
|Item Type:||Conference Item (UNSPECIFIED)|
|Subjects:||Q Science > QC Physics|
|Journal or Publication Title:||European Polymer Journal|
|Number:||No.5 Part 2 Sp. Iss. SI|
|Number of Pages:||5|
|Page Range:||pp. 2811-2815|
|Access rights to Published version:||Restricted or Subscription Access|
|Title of Event:||13th International Conference on II-VI Compounds|
|Type of Event:||Conference|
|Location of Event:||Jeju City, South Korea|
|Date(s) of Event:||Sep 10-14, 2007|
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