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Study on vacancy formation in ferroelectric PbTiO3 from ab initio

✍ Scribed by Zhang, Zhen; Wu, Ping; Lu, Li; Shu, Chang

Book ID
118010884
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
369 KB
Volume
88
Category
Article
ISSN
0003-6951

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✍ H.M. Pinto; J. Coutinho; V.J.B. Torres; S. Γ–berg; P.R. Briddon πŸ“‚ Article πŸ“… 2006 πŸ› Elsevier Science 🌐 English βš– 303 KB

Here we present local density functional calculations of the formation and migration energies of a vacancy in large Ge supercells and hydrogen-terminated Ge clusters. Migration barriers for neutral (V 0 ), negatively charged (V Γ€ ) and double negatively charged (V ΒΌ ) vacancies were calculated by us