### 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 |

### Fingerprint

### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B*,

*31*(12), 7603-7611. https://doi.org/10.1103/PhysRevB.31.7603

**Total-energy local-spin-density approach to structural and electronic properties of ferromagnetic iron.** / Hathaway, K. B.; Jansen, H. J F; Freeman, Arthur J.

Research output: Contribution to journal › Article

*Physical Review B*, vol. 31, no. 12, pp. 7603-7611. https://doi.org/10.1103/PhysRevB.31.7603

}

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.

UR - http://www.scopus.com/inward/record.url?scp=25744476214&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=25744476214&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.31.7603

DO - 10.1103/PhysRevB.31.7603

M3 - Article

VL - 31

SP - 7603

EP - 7611

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 12

ER -