Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach
نویسندگان
چکیده
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, alpha-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.
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ورودعنوان ژورنال:
- Physical review letters
دوره 85 24 شماره
صفحات -
تاریخ انتشار 2000