Density-functional-theory calculations of static dipole polarizability of some ions of interest in Mössbauer spectroscopy

Sen, K. D. ; Bartolotti , L. J. (1992) Density-functional-theory calculations of static dipole polarizability of some ions of interest in Mössbauer spectroscopy Physical Review A, 45 (3). pp. 2076-2078. ISSN 1050-2947

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Official URL: http://pra.aps.org/abstract/PRA/v45/i3/p2076_1

Related URL: http://dx.doi.org/10.1103/PhysRevA.45.2076

Abstract

Using a hydrodynamic formulation of Kohn-Sham orbital density-functional theory, static dipole polarizabilities αd are calculated for Cr+, Mn2+, Fe3+, Co4+, Ni5+ (3d5 series); Cu+, Zn2+, and Ga3+ (3d10 series); Ru3+(4d5); Sn2+(5s2); and Eu2+(4f7). The calculated αd values are found to be in good agreement with other available theoretical results of comparable accuracy.

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