Problems in the treatment of transition metal magnetism with the SCAN meta-GGA functional
ORAL
Abstract
We test the SCAN functional for magnetic transition metals including Fe, Co and Ni and the near magnetic elements, V and Pd. We find that while SCAN modestly enhances magnetic moments it very strongly enhances magnetic energies leading to qualitatively incorrect predictions for technologically important systems including steel. The origin of these large errors is discussed.
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Presenters
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David Singh
University of Missouri, Physics, University of Missouri, University of Missouri-Columbia, University of missouri, Department of Physics and Astronomy, University of Missouri
Authors
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David Singh
University of Missouri, Physics, University of Missouri, University of Missouri-Columbia, University of missouri, Department of Physics and Astronomy, University of Missouri
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Yuhao Fu
University of Missouri, Physics, University of Missouri