Quasiparticle excitations and charge transition levels of oxygen vacancies in hafnia.
PMID 22181908 · Physical review letters · 2011 · DOI 10.1103/PhysRevLett.107.216803
Authors: Manish Jain; James R Chelikowsky; Steven G Louie
Abstract
We calculate the quasiparticle defect states and charge transition levels (CTLs) of oxygen vacancies in monoclinic hafnia using density functional theory (DFT) and the GW method. We introduce the criterion that the quality and reliability of CTLs may be evaluated by calculating the same CTL via two physical paths and show that it is necessary to include important electrostatic corrections previously neglected within the supercell DFT + GW approach. Contrary to previous reports, the oxygen vacancies in hafnia are large positive U centers, where U is the defect charging energy.
Cite
Manish Jain; James R Chelikowsky; Steven G Louie. Quasiparticle excitations and charge transition levels of oxygen vacancies in hafnia. Physical review letters (2011). PMID 22181908. DOI 10.1103/PhysRevLett.107.216803.