Theory of Magnetic and Structural Ordering in Iron
- 22 April 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 54 (16), 1852-1855
- https://doi.org/10.1103/physrevlett.54.1852
Abstract
Using the total-energy general-potential linearized-augmented-plane-wave method, we have tested the adequacy of the local-spin-density approximation for describing the magnetic and structural properties of iron. We find that there are fundamental deficiencies in the local-spin-density approximation, both quantitative and qualitative, in that there are substantial errors in the calculated ground-state volumes and magnetic moments, as well as a prediction of the wrong ground-state crystal structure.Keywords
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