Screened hybrid density functionals applied to solids.
By Joachim A. Paier, Martijn Marsman, K. Hummer, Georg Kresse, I. Gerber, J. Ángyán. Journal of Chemical Physics, 2006
2,074 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Inorganic Chemistry
View Paper: https://www.semanticscholar.org/paper/e17791492c49aaab8ceb81af41cf135cec02fb25
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Atomic and Molecular Physics, and Optics
- N. Nettelmann
- M. French
- Andreas Becker
- W. Lorenzen
- Stephan Kümmel
- Leeor Kronik
- Tony Low
- Mandy Bethkenhagen
In Electrical and Electronic Engineering
In Inorganic Chemistry
- Leeor Kronik
- Mandy Bethkenhagen
- N. Nettelmann
- Ronald Redmer
- Stephan Kümmel
- Jinlong Yang
- M. French
- Johannes Wicht
Citations in the corpus
- Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides (2018, background): “The PBE functional used in our study has been reported to yield bulk moduli that deviate by 5-20% from experimental values for a large range of materials systems [70].”
- Two-dimensional boron monolayer sheets. (2012, background): “org 7447 it is believed that thePBE0 results shouldbemore reliable than thePBE since thedescriptionof bandgap fromPBE0 has been proven to be more reliable than the PBE.(50,51) Therefore, R- or R0-sheet is more likely to be small gap semiconductor rather than a metal.”
- AB INITIO SIMULATIONS FOR MATERIAL PROPERTIES ALONG THE JUPITER ADIABAT (2012, methodology): “To overcome this problem, we use the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE; Heyd et al. 2003, 2006), which reproduces the band gaps of semiconductors much more accurately (Heyd et al. 2005; Paier et al. 2006), in most of the calculations of the Onsager coefficients, Equation (10).”