Abstract
Structural properties of bcc iron have been obtained from total-energy electronic-structure calculations performed as a function of lattice constant with the use of the full-potential linearized augmented-plane-wave method and the local-spin-density approximation. The calculated equilibrium lattice constant is 5.23 a.u. (3% less than the experimental value), the cohesive energy is 6.56 eV, and the bulk modulus is 2.4 Mbar. Electronic band structures, density of states, and the Fermi surface at the calculated equilibrium lattice constant are presented, and comparisons are made with other calculations and with de Haasvan Alphen data. These results show that the overall agreement with experiment for electronic and magnetic properties computed at the calculated equilibrium lattice constant is as good as that obtained for calculations at the experimental lattice constant. The self-consistent potential at the equilibrium lattice constant has also been used to compute unoccupied energy bands up to 70 eV above the Fermi level.
| Original language | English |
|---|---|
| Pages (from-to) | 7603-7611 |
| Number of pages | 9 |
| Journal | Physical Review B |
| Volume | 31 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - 1985 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Total-energy local-spin-density approach to structural and electronic properties of ferromagnetic iron. / Hathaway, K. B.; Jansen, H. J F; Freeman, Arthur J.
In: Physical Review B, Vol. 31, No. 12, 1985, p. 7603-7611.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Total-energy local-spin-density approach to structural and electronic properties of ferromagnetic iron
AU - Hathaway, K. B.
AU - Jansen, H. J F
AU - Freeman, Arthur J
PY - 1985
Y1 - 1985
N2 - Structural properties of bcc iron have been obtained from total-energy electronic-structure calculations performed as a function of lattice constant with the use of the full-potential linearized augmented-plane-wave method and the local-spin-density approximation. The calculated equilibrium lattice constant is 5.23 a.u. (3% less than the experimental value), the cohesive energy is 6.56 eV, and the bulk modulus is 2.4 Mbar. Electronic band structures, density of states, and the Fermi surface at the calculated equilibrium lattice constant are presented, and comparisons are made with other calculations and with de Haasvan Alphen data. These results show that the overall agreement with experiment for electronic and magnetic properties computed at the calculated equilibrium lattice constant is as good as that obtained for calculations at the experimental lattice constant. The self-consistent potential at the equilibrium lattice constant has also been used to compute unoccupied energy bands up to 70 eV above the Fermi level.
AB - Structural properties of bcc iron have been obtained from total-energy electronic-structure calculations performed as a function of lattice constant with the use of the full-potential linearized augmented-plane-wave method and the local-spin-density approximation. The calculated equilibrium lattice constant is 5.23 a.u. (3% less than the experimental value), the cohesive energy is 6.56 eV, and the bulk modulus is 2.4 Mbar. Electronic band structures, density of states, and the Fermi surface at the calculated equilibrium lattice constant are presented, and comparisons are made with other calculations and with de Haasvan Alphen data. These results show that the overall agreement with experiment for electronic and magnetic properties computed at the calculated equilibrium lattice constant is as good as that obtained for calculations at the experimental lattice constant. The self-consistent potential at the equilibrium lattice constant has also been used to compute unoccupied energy bands up to 70 eV above the Fermi level.
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U2 - 10.1103/PhysRevB.31.7603
DO - 10.1103/PhysRevB.31.7603
M3 - Article
AN - SCOPUS:25744476214
VL - 31
SP - 7603
EP - 7611
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 12
ER -