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      Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional

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          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.

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          Journal
          1111.4515
          10.1088/0953-8984/24/14/145504

          Condensed matter
          Condensed matter

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