0000000000648692
AUTHOR
Andre Schleife
Electronic structure of single-crystal rocksalt CdO studied by soft x-ray spectroscopies andab initiocalculations
Soft x-ray emission spectroscopy (XES) and x-ray absorption spectroscopy (XAS) are employed to investigate the occupied and unoccupied electronic structures in rocksalt-phase single-crystal CdO. Resonant XES at the OK edge reveals a clear Cd 4d-O 2p hybridized peak and momentum-dependent coherent contributions to the resonant emission spectra. Good agreement is obtained between the above-threshold XES and XAS spectra, and the calculated O 2p local partial density of states (PDOS). Calculation of the O 2p PDOS was performed within the GW framework of many-body perturbation theory.
Observation of quantized subband states and evidence for surface electron accumulation in CdO from angle-resolved photoemission spectroscopy
The electronic structure of well-ordered single-crystal thin films of CdO100 has been studied using angleresolved photoemission spectroscopy. Quantized electron subbands are observed above the valence-band maximum. The existence of these states provides evidence of an intrinsic electron accumulation space-charge layer near the CdO surface, an interpretation supported by coupled Poisson-Schrodinger calculations. The origin of the accumulation layer result is discussed in terms of the bulk band structure of CdO calculated using quasiparticle-corrected density-functional theory, which reveals that the conduction-band minimum at the Brillouin-zone center lies below the charge neutrality level.
Valence-band electronic structure of CdO, ZnO, and MgO from x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations
The valence-band density of states of single-crystalline rock-salt CdO(001), wurtzite $c$-plane ZnO, and rock- salt MgO(001) are investigated by high-resolution x-ray photoemission spectroscopy. A classic two-peak structure is observed in the VB-DOS due to the anion $2p$-dominated valence bands. Good agreement is found between the experimental results and quasi-particle-corrected density-functional theory calculations. Occupied shallow semicore $d$ levels are observed in CdO and ZnO. While these exhibit similar spectral features to the calculations, they occur at slightly higher binding energies, determined as 8.8 eV and 7.3 eV below the valence band maximum in CdO and ZnO, respectively. Th…
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 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 photoe…