Electronic ground-state properties and quasiparticle energies of the charge-transfer insulating oxides SrO and MgO have been computed. Structural properties calculations have been performed within DFT-LDA, while for the electronic excitations an efficient DFT-GW scheme, founded on the use of a model dielectric function, has been used. The comparison of our results with available theoretical and experimental data turns out to be satisfactory either for the ground state or for the excitation spectrum.

Ground state properties and excitation energies of cubic MgO and SrO

CAPPELLINI, GIANCARLO;
2001-01-01

Abstract

Electronic ground-state properties and quasiparticle energies of the charge-transfer insulating oxides SrO and MgO have been computed. Structural properties calculations have been performed within DFT-LDA, while for the electronic excitations an efficient DFT-GW scheme, founded on the use of a model dielectric function, has been used. The comparison of our results with available theoretical and experimental data turns out to be satisfactory either for the ground state or for the excitation spectrum.
2001
electronic properties
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11584/5776
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