Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach

Chris J. Pickard; Björn Winkler; Roger K. Chen; M. C. Payne; M. H. Lee; J. S. Lin; J. A. White; V. Milman; David Vanderbilt

doi:10.1103/PhysRevLett.85.5122

Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach

Chris J. Pickard, Björn Winkler, Roger K. Chen, M. C. Payne, M. H. Lee, J. S. Lin, J. A. White, V. Milman, David Vanderbilt

School of Arts and Sciences, Physics & Astronomy

Research output: Contribution to journal › Article › peer-review

87 Scopus citations

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.

Original language	English (US)
Pages (from-to)	5122-5125
Number of pages	4
Journal	Physical review letters
Volume	85
Issue number	24
DOIs	https://doi.org/10.1103/PhysRevLett.85.5122
State	Published - Jan 1 2000

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)

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10.1103/PhysRevLett.85.5122

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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.",

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Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach. / Pickard, Chris J.; Winkler, Björn; Chen, Roger K.; Payne, M. C.; Lee, M. H.; Lin, J. S.; White, J. A.; Milman, V.; Vanderbilt, David.

In: Physical review letters, Vol. 85, No. 24, 01.01.2000, p. 5122-5125.

Research output: Contribution to journal › Article › peer-review

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T1 - Structural properties of lanthanide and actinide compounds within the plane wave pseudopotential approach

AU - Pickard, Chris J.

AU - Winkler, Björn

AU - Chen, Roger K.

AU - Payne, M. C.

AU - Lee, M. H.

AU - Lin, J. S.

AU - White, J. A.

AU - Milman, V.

AU - Vanderbilt, David

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AB - 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.

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