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arXiv · 1312.5531

Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods

Fabien Tran·Ferenc Karsai·Peter Blaha
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Abstract

Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the exchange-correlation energy were used: LDA, PBE, LDA/PBE+$U$, and YS-PBEh. The latter two contain an adjustable parameter, the onsite Coulomb repulsion parameter $U$ for LDA/PBE+$U$ and the fraction $α_x$ of Hartree-Fock exchange for YS-PBEh, which were varied in order to study their influence on the results. By supposing that, as a first approximation, the NM and FM solutions can be identified to the observed $α$ and $γ$ phases, respectively, it is concluded that while a small value of $U$ or $α_x$ leads to the correct trend for the stability ordering of the two phases, larger values are necessary for a more appropriate (but still not satisfying) description of the electronic structure.

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Fabien Tran, Ferenc Karsai, Peter Blaha. 2014-04-07. Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods. https://doi.org/10.1103/physrevb.89.155106

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