Structural Properties of Lanthanide and Actinide Compounds within the Plane Wave Pseudopotential Approach

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题名:	Structural Properties of Lanthanide and Actinide Compounds within the Plane Wave Pseudopotential Approach
作者:	Pickard, Chris J.;Winkler, Bjorn;Chen, Roger K.;Payne, M. C.;Lee, M. H.;Lin, J. S.;White, J. A.;Milman, V.;Vanderbilt, David
贡献者:	淡江大學化學學系
日期:	2000-12
上传时间:	2013-07-09 15:27:36 (UTC+8)
出版者:	College Park: American Physical Society
摘要:	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.
關聯:	Physical Review Letters 85(24), pp.5122-5125
DOI:	10.1103/PhysRevLett.85.5122
显示于类别:	[化學學系暨研究所] 期刊論文

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