Spin-Polarized AM05 Functional for 3d-Transition Metals

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概要

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• We performed the first-principle calculations for the 3d-transition metals (Fe, Co, Ni) with the different exchange–correlation functionals, LDA, PBE, PBEsol, and AM05. We found that the ground state of Fe with the AM05 is not the ferromagnetic bcc phase but the nonmagnetic hcp one unlike that with the PBE. The results of AM05 for the 3d-transiton metals are not so accurate as the PBE, but are very close to the those of the PBEsol.

• 2010-07-15

著者

• Oguchi Tamio

  Graduate School Of Advanced Sciences Of Matter Hiroshima University

• Kodera Mitsuru

  Graduate School of Advanced Sciences of Matter, Hiroshima University, Higashihiroshima, Hiroshima 739-8530, Japan

• Shishidou Tatsuya

  Graduate School of Advanced Sciences of Matter, Hiroshima University, Higashihiroshima, Hiroshima 739-8530, Japan

• Oguchi Tamio

  Graduate School of Advanced Sciences of Matter, Hiroshima University, Higashihiroshima, Hiroshima 739-8530, Japan

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