Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional

• Published in: Journal of physics. Condensed matter Vol. 24; no. 14; pp. 145504 - 11
• Main Authors: Lucero, M J, Henderson, T M, Scuseria, G E
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 11.04.2012; Institute of Physics
• Subjects: Computer Simulation; Condensed matter; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electron density of states and band structure of crystalline solids; Electron states; Energy gaps (solid state); Energy-Generating Resources; Exact sciences and technology; Functionals; Hiss; Inorganic compounds; Ion exchangers; Lattice parameters; Mathematical models; Models, Molecular; Physics; Semiconductor compounds; Semiconductors; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Screening; Energy gap; Semiconductor materials; Boundary conditions; Modelling; Lattice parameters; Exchange interactions
• ISSN: 0953-8984; 1361-648X
• DOI: 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 in devices. 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 the geometries predicted by typical semilocal functionals, yielding results competitive with PBEsol, which was specially tuned for solids. 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.