期刊
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
卷 53, 期 5, 页码 2811-2815出版社
KOREAN PHYSICAL SOC
DOI: 10.3938/jkps.53.2811
关键词
Ab initio calculations; Density functional theory; II-VI semiconductors; Quasiparticles; Density of states; Excitons; X-ray emission; X-ray photoelectron spectroscopy; Dielectric function
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.
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