6533b85efe1ef96bd12bfdea
RESEARCH PRODUCT
Ab-Initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO and CdO
Louis F. J. PiperJesús Zúñiga-pérezKevin E. SmithVicente Muñoz-sanjoséP. H. JeffersonFrank FuchsClaudia RödlChristopher F McconvilleChristoph CobetFriedhelm BechstedtH. LöschRüdiger GoldhahnA. DemasiJürgen FurthmüllerTim D. VealAndre Schleifesubject
PhysicsAbsorption edgeAb initio quantum chemistry methodsEllipsometryQuasiparticleAb initioDensity of statesGeneral Physics and AstronomyDensity functional theoryElectronic structureAtomic physicsdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-11-15 |