Dependence of Mono-Vacancy Formation Energy on the Parameter of Ashcroft's Potential
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.
David J. Fisher
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