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IJPAP Vol.45(12) [December 2007] >

Title: Electronic structure and electric field gradient calculations for H⁺ and μ⁺ in simple metals using spherical solid model
Authors: Pal, B
Singh, J
Singh, Pawan
Chaturvedi, D K
Keywords: Hydrogen
Knight shift
Spherical solid model
Electric field gradient
Issue Date: Dec-2007
Publisher: CSIR
IPC CodeG01R31/12
Abstract: The electronic structure and electric field gradient (EFG) for H⁺ and μ⁺ in simple metals have been investigated. H⁺ and μ⁺ occupy octahedral site in fcc metals. The EFG arises due to the valence and size differences between impurity and host atoms. The former contribution has been evaluated using the impurity induced charge density calculated self-consistently using the spherical solid model potential for discrete lattice and Blatt’s correction for lattice dilation. The latter contribution has been evaluated in the elastic continuum model considering the dressed point ions interacting through screened Coulomb potential. The scattering phase shifts, impurity potential, induced charge density and EFG have been calculated. The phase shifts are found to be slowly converging and these are more prominent in Al than in Cu. Both the valence and size effect EFGs are found cylindrically symmetric yielding the asymmetry parameter (η) to be zero. The size effect EFG is found to be dominating at both the first and second nearest neighbours.
Page(s): 950-958
ISSN: 0019-5596
Source:IJPAP Vol.45(12) [December 2007]

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