Ab-initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO and CdO
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 G0W0 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 valenceband densities of states, bound excitons, and the dielectric function. For the latter, we discuss both the absorption edge and higher critical points. Being a possible candidate for applications in optoelectronic devices and being environmentally friendly, ZnO has strongly re-attracted interest in the last years.
- Research Organization:
- Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source
- Sponsoring Organization:
- Doe - Office Of Science
- DOE Contract Number:
- DE-AC02-98CH10886
- OSTI ID:
- 979996
- Report Number(s):
- BNL-92914-2010-JA; KPSJAS; TRN: US201015%%1381
- Journal Information:
- Journal of the Korean Physical Society, Vol. 53, Issue 5; ISSN 0374-4884
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ABSORPTION
APPROXIMATIONS
BETHE-SALPETER EQUATION
DIELECTRIC MATERIALS
EIGENFUNCTIONS
EIGENVALUES
ELECTRONIC STRUCTURE
ELLIPSOMETRY
EMISSION
EQUIPMENT
EXCITONS
OPTICAL PROPERTIES
SPECTRA
USES
WELLS
X-RAY PHOTOELECTRON SPECTROSCOPY
national synchrotron light source