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- W2083419663 abstract "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." @default.
- W2083419663 created "2016-06-24" @default.
- W2083419663 creator A5016283866 @default.
- W2083419663 creator A5040003117 @default.
- W2083419663 creator A5079011493 @default.
- W2083419663 date "2012-03-15" @default.
- W2083419663 modified "2023-10-18" @default.
- W2083419663 title "Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional" @default.
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- W2083419663 doi "https://doi.org/10.1088/0953-8984/24/14/145504" @default.
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