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Study of apatite behaviour in the presence of the radionuclides U and Rn and local modification of their crystalline and electronic structure

Study of apatite behaviour in the presence of the radionuclides U and Rn and local modification of their crystalline and electronic structure,10.1016/

Study of apatite behaviour in the presence of the radionuclides U and Rn and local modification of their crystalline and electronic structure   (Citations: 2)
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The ability of apatites to retain radionuclides and improvement in this ability through annealing, has led us to carry out a study of apatite structure and microstructure. Band structure calculations for a number of reference apatites (fluorapatite; chloroapatite and bromoapatite) have been carried out. The results of these calculations show that the substitution on the A-site causes a slight change in the shape of the density of states without any Fermi level shift or bandgap change. However it has been noticed that a change occurred in the charge and potential distributions in the Ca II environment. The Mulliken population and the projected state density analysis are consistent with a highly ionic model for these apatites.
Journal: Radiation Physics and Chemistry - RADIAT PHYS CHEM , vol. 69, no. 1, pp. 1-6, 2004
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