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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25237

    Title: Structural Properties of Lanthanide and Actinide Compounds within the Plane Wave Pseudopotential Approach
    Authors: Pickard, Chris J.;Winkler, Bjorn;Chen, Roger K.;Payne, M. C.;Lee, M. H.;Lin, J. S.;White, J. A.;Milman, V.;Vanderbilt, David
    Contributors: 淡江大學化學學系
    Date: 2000-12
    Issue Date: 2013-07-09 15:27:36 (UTC+8)
    Publisher: College Park: American Physical Society
    Abstract: We show that plane wave ultrasoft pseudopotential methods readily extend to the calculation of the structural properties of lanthanide and actinide containing compounds. This is demonstrated through a series of calculations performed on UO, UO2, UO3, U3O8, UC2, α-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.
    Relation: Physical Review Letters 85(24), pp.5122-5125
    DOI: 10.1103/PhysRevLett.85.5122
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

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