Lattice dynamics of thorium using semi-nonlocal pseudopotential

A semi-nonlocal pseudopotential is proposed to calculate lattice dynamics of fcc thorium. A unique technique is suggested to determine the parameter of the potential. A new criterion for the selection of screening function is suggested, for the first time, to incorporate exchange and correlation eff...

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Bibliographic Details
Published inIndian journal of pure & applied physics Vol. 40; no. 10; pp. 714 - 719
Main Authors Baria, J K, Gajjar, P N, Jani, A R
Format Journal Article
LanguageEnglish
Published 01.10.2002
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Summary:A semi-nonlocal pseudopotential is proposed to calculate lattice dynamics of fcc thorium. A unique technique is suggested to determine the parameter of the potential. A new criterion for the selection of screening function is suggested, for the first time, to incorporate exchange and correlation effects in the pseudopotential form factor. The present calculations have produced relatively better theoretical values compared to earlier reports for phonon dispersion curves, C11, C12, B and the propagation velocities of elastic waves.
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ISSN:0019-5596