Physics – Condensed Matter – Materials Science
Scientific paper
2011-11-18
J. Phys. Condens. Matter 24, 145504 (2012)
Physics
Condensed Matter
Materials Science
10 pages, 5 figures, 3 tables
Scientific paper
10.1088/0953-8984/24/14/145504
We show that the middle-range exchange-correlation hybrid of Henderson, Izmaylov, Scuseria and Savin (HISS) performs extremely well for elemental and binary semiconductors with narrow or visible spectrum band gaps, as well as some wider gap or more ionic systems used commercially. The lattice parameters are superior to those predicted by the screened hybrid functional of Heyd, Scuseria and Ernzerhof (HSE), and provide a significant improvement over geometries predicted by semilocal functionals. HISS also yields band gaps superior to those produced by functionals developed specifically for the solid state. Timings indicate that HISS is more computationally efficient than HSE, implying that the high quality lattice constants coupled with improved optical band gap predictions render HISS a useful adjunct to HSE in the modeling of geometry-sensitive semiconductors.
Henderson Thomas M.
Lucero Melissa J.
Scuseria Gustavo E.
No associations
LandOfFree
Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-514266