Dependence of Mono-Vacancy Formation Energy on the Parameter of Ashcroft's Potential

Abstract:

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We show the calculation of the monovacancy formation energy ( v FH E1 ) for three different group-I monovalent fcc metals (Cu, Ag and Au) and two group-IV tetravalent fcc metals (Pb and Th) use a pseudopotential approach. Ashcroft's empty core model potential (AECMP) and nine different exchange and correlation functions (ECF) are used. The variation of v FH E1 with the parameter c r of AECMP for different ECF shows variations with the metals, and c r is observed to be greater than Bohr radius.

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Periodical:

Edited by:

David J. Fisher

Pages:

25-32

DOI:

10.4028/www.scientific.net/DDF.278.25

Citation:

A. Ghorai "Dependence of Mono-Vacancy Formation Energy on the Parameter of Ashcroft's Potential", Defect and Diffusion Forum, Vol. 278, pp. 25-32, 2008

Online since:

July 2008

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$35.00

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