Ionization Potentials of Solids

Autor(en)

Andreas Grüneis, Georg Kresse, Yoyo Hinuma, Fumiyasu Oba

Abstrakt

The ionization potential is a fundamental key quantity with great relevance to diverse material properties. We find that state of the art methods based on density functional theory and simple diagrammatic approaches as commonly taken in the GW approximation predict the ionization potentials of semiconductors and insulators unsatisfactorily. Good agreement between theory and experiment is obtained only when diagrams resulting from the antisymmetry of the many-electron wave function are taken into account via vertex corrections in the self-energy. The present approach describes both localized and delocalized states accurately, making it ideally suited for a wide class of materials and processes.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Kyoto University, Tokyo Institute of Technology (TIT)

Journal

Physical Review Letters

Band

112

Anzahl der Seiten

5

ISSN

0031-9007

DOI

https://doi.org/10.1103/PhysRevLett.112.096401

Publikationsdatum

03-2014

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/9c4124de-a1bb-4d77-a870-576daf472a46