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 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Structural properties of ferromagnetic bcc iron : A failure of the local-spin-density approximation. / Jansen, H. J F; Hathaway, K. B.; Freeman, Arthur J.
In: Physical Review B, Vol. 30, No. 10, 1984, p. 6177-6179.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structural properties of ferromagnetic bcc iron
T2 - A failure of the local-spin-density approximation
AU - Jansen, H. J F
AU - Hathaway, K. B.
AU - Freeman, Arthur J
PY - 1984
Y1 - 1984
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0004750477&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0004750477&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.30.6177
DO - 10.1103/PhysRevB.30.6177
M3 - Article
VL - 30
SP - 6177
EP - 6179
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 10
ER -