2018•Japan Geoscience UnionRequires access

The failure of DFT and DFT+U on predictions of structural and magnetic properties of epsilon-oxygen

Masahiro Wada, Hiroshi Fukui, Toshiaki Iitaka

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Key concepts: Oxygen, Density functional theory, Materials science, Physics, Statistical physics, Chemistry, Computational chemistry, Quantum mechanics

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The failure of DFT and DFT+U on predictions of structural and magnetic properties of epsilon-oxygen — Research Paper | ScholarLens