Narrow Results

Valence electron and positron charge densities in SiC are obtained from wave functions derived in a model pseudopotential bandstructure calculation. It is observed that the positron density is maximum in the open interstices and is excluded not only from the ion cores but also, to a considerable degree, from the valence bonds. Electron–positron momentum densities are calculated for the (001–110) plane. The results are used to analyze the positron effect in large gap semiconductors.

Momentum density studies are the key tool in Fermiology in which electronic structure calculations have proven to be the integral underlying methodology. Agreements between experimental techniques such as Compton scattering experiments and conventional density functional calculations for late transition metal oxides (TMOs) prove elusive. In this work, we report improved momentum densities of late TMOs using the GW approximation (GWA) which appears to smear the momentum density creating occupancy above the Fermi break. The smearing is found to be largest for NiO and we will show that it is due to more spectra surrounding the NiO Fermi energy compared to the spectra around the Fermi energies of FeO and CoO. This highlights the importance of the positioning of the Fermi energy and the role played by the self-energy term to broaden the spectra and we elaborate on this point by comparing the GWA momentum densities to their LDA counterparts and conclude that the larger difference at the intermediate level shows that the self-energy has its largest effect in this region. We finally analyzed the quasiparticle renormalization factor and conclude that an increase of electrons in the $d$-orbital from FeO to NiO plays a vital role in changing the magnitude of electron correlation via the self-energy.