Published in

Wiley, physica status solidi (b) – basic solid state physics, 7(250), p. 1449-1452, 2013

DOI: 10.1002/pssb.201349026

Links

Tools

Export citation

Search in Google Scholar

Extracting the hybrid functional mixing parameter from a GW quasiparticle approach

Journal article published in 2013 by Chandrima Mitra
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Orange circle
Postprint: archiving restricted
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

Relying on quasiparticle GW electronic structure calculations we present an approach to obtain an “optimal value” of the so called “mixing parameter,” α, in hybrid functional calculations. We show that when this “optimal” amount of exact exchange (we denote this as αopt) is mixed with the semi-local PBE exchange-correlation functional, the net quasiparticle corrections to the PBE Kohn–Sham eigenvalues attain a minimum value. We employ this approach to perovskite oxide insulators SrTiO3 and PbTiO3 and compare that to the widely studied semiconductor compounds, Si and Ge. A system dependence of the optimal choice of the mixing parameter is revealed.