Abstract
The electronic structure and total energy of ferromagnetic bcc iron have been determined theoretically as a function of lattice constant with our numerically very precise, full-potential, linearized-augmented-plane-wave method for three different choices of exchange-correlation functions. Results are presented for equilibrium lattice constant, bulk modulus, and magnetic moment. These results indicate that nonlocal corrections to exchange and correlation are required to local-spin-density-functional theory.
| Original language | English |
|---|---|
| Pages (from-to) | 6177-6179 |
| Number of pages | 3 |
| Journal | Physical Review B |
| Volume | 30 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - 1984 |
ASJC Scopus subject areas
- Condensed Matter Physics
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Jansen, H. J. F., Hathaway, K. B., & Freeman, A. J. (1984). Structural properties of ferromagnetic bcc iron: A failure of the local-spin-density approximation. Physical Review B, 30(10), 6177-6179. https://doi.org/10.1103/PhysRevB.30.6177