Dielectric properties and excitons for extended systems from hybrid functionals

Autor(en)

Joachim Paier, Martijn Marsman, Georg Kresse

Abstrakt

We have calculated static and dynamic response properties for several semiconducting and insulating solids using hybrid functionals, which admix a small fraction of nonlocal Fock exchange to an otherwise semilocal density functional. The calculated static and dynamic properties are clearly improved compared to conventional semilocal density functionals; in particular the oscillator strength at low energy excitations is well described.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Center for Computational Materials Science, CMS

Journal

Physical Review B

Band

78

Anzahl der Seiten

4

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.78.121201

Publikationsdatum

2008

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/3e730e03-5175-4e88-8cbe-a1cad013ad06