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تسجيل مستخدم جديدApplicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
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We find that the recently developed self consistent and appropriately normed (SCAN) meta-generalized gradient approximation, which has been found to provide highly accurate results for many materials, is, however, not able to describe the stability and properties of phases of Fe important for steel. This is due to an overestimated tendency towards magnetism and exaggeration of magnetic energies, which we also find in other transition metals.
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