Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials

von Lilienfeld, O. Anatole and Schultz, Peter A.. (2008) Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials. Physical review B: Condensed matter and materials physics, 77 (11). p. 115202.

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Design of gallium pseudopotentials has been investigated for use in density functional calculations of zinc-blende-type cubic phases of GaAs, GaP, and GaN. A converged construction with respect to all-electron results is described. Computed lattice constants, bulk moduli, and band gaps vary significantly depending on pseudopotential construction or exchange-correlation functional. The Kohn-Sham band gap of the Ga-(V) semiconductors exhibits a distinctive and strong sensitivity to lattice constant, with near-linear dependence of gap on lattice constant for larger lattice constants and Gamma-X crossover that changes the slope of the dependence. This crossover occurs at approximate to 98, 101, and 95% deviation from the equilibrium lattice constant for GaAs, GaP, and GaN, respectively.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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edoc DOI:
Last Modified:25 Jan 2017 13:15
Deposited On:25 Jan 2017 13:15

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