Density-functional calculations of carbon diffusion in GaAs | Zendy

C. D. Latham | Zendy; M. Haugk | Zendy; R. Jones | Zendy; Thomas Frauenheim | Zendy; P. R. Briddon | Zendy

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Density-functional calculations of carbon diffusion in GaAs

Author(s) -

C. D. Latham,

M. Haugk,

R. Jones,

Thomas Frauenheim,

P. R. Briddon

Publication year - 1999

Publication title -

physical review. b, condensed matter

Language(s) - English

Resource type - Journals

eISSN - 1095-3795

pISSN - 0163-1829

DOI - 10.1103/physrevb.60.15117

Subject(s) - density functional theory , carbon fibers , materials science , atom (system on chip) , diffusion , atomic physics , charge (physics) , molecular physics , carbon atom , chemical physics , computational chemistry , physics , thermodynamics , chemistry , ring (chemistry) , organic chemistry , quantum mechanics , composite number , computer science , composite material , embedded system

Self-consistent-charge density-functional tight-binding (SCC-DFTB) calculations have been performed to survey the potential-energy surface for a single interstitial carbon atom introduced into GaAs. The results provided a possible model for the diffusion of carbon through GaAs with an activation energy of less than 1 eV. The carbon atom moves via split-interstitial and bond-centered configurations. Subsequently, the energetics of the model reaction were refined using a fully self-consistent density-functional method, AIMPRO. These calculations were found to be in good agreement with the more approximate SCC-DFTB results. Experimental studies have also found an activation energy of ∼1 eV for carbon migration in heavily doped material

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