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.
- Received 10 October 1984
DOI:https://doi.org/10.1103/PhysRevLett.54.1852
©1985 American Physical Society