### Abstract

A first-principles discrete variational method in the local density approximation is used to calculate the local properties at Fe sites in Fe(N,M) clusters representing alpha -iron. Here N and M are the respective numbers of antiferromagnetically coupled Fe atoms at the nearest neighbour (NN) and the next nearest neighbour (NNN) sites of the central atom. The local magnetic moment was found to increase slightly with N, reach a maximum and decrease with further N values. A large moment is obtained for N=0 and M=6. The magnitude of the magnetic hyperfine field was found to decrease linearly with increasing N for fixed M. The average quantities are also calculated treating the AFM atoms as impurities in the alpha -iron lattice. A model is presented which attempts to understand the coupling of the central atom to its NN and NNN as being accomplished through T_{2g} and E_{g} states respectively.

Original language | English |
---|---|

Article number | 007 |

Pages (from-to) | 7919-7926 |

Number of pages | 8 |

Journal | Journal of Physics: Condensed Matter |

Volume | 4 |

Issue number | 39 |

DOIs | |

Publication status | Published - 1992 |

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### ASJC Scopus subject areas

- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics

### Cite this

*Journal of Physics: Condensed Matter*,

*4*(39), 7919-7926. [007]. https://doi.org/10.1088/0953-8984/4/39/007

**Magnetic interactions in iron.** / Elzain, M. E.

Research output: Contribution to journal › Article

*Journal of Physics: Condensed Matter*, vol. 4, no. 39, 007, pp. 7919-7926. https://doi.org/10.1088/0953-8984/4/39/007

}

TY - JOUR

T1 - Magnetic interactions in iron

AU - Elzain, M. E.

PY - 1992

Y1 - 1992

N2 - A first-principles discrete variational method in the local density approximation is used to calculate the local properties at Fe sites in Fe(N,M) clusters representing alpha -iron. Here N and M are the respective numbers of antiferromagnetically coupled Fe atoms at the nearest neighbour (NN) and the next nearest neighbour (NNN) sites of the central atom. The local magnetic moment was found to increase slightly with N, reach a maximum and decrease with further N values. A large moment is obtained for N=0 and M=6. The magnitude of the magnetic hyperfine field was found to decrease linearly with increasing N for fixed M. The average quantities are also calculated treating the AFM atoms as impurities in the alpha -iron lattice. A model is presented which attempts to understand the coupling of the central atom to its NN and NNN as being accomplished through T2g and Eg states respectively.

AB - A first-principles discrete variational method in the local density approximation is used to calculate the local properties at Fe sites in Fe(N,M) clusters representing alpha -iron. Here N and M are the respective numbers of antiferromagnetically coupled Fe atoms at the nearest neighbour (NN) and the next nearest neighbour (NNN) sites of the central atom. The local magnetic moment was found to increase slightly with N, reach a maximum and decrease with further N values. A large moment is obtained for N=0 and M=6. The magnitude of the magnetic hyperfine field was found to decrease linearly with increasing N for fixed M. The average quantities are also calculated treating the AFM atoms as impurities in the alpha -iron lattice. A model is presented which attempts to understand the coupling of the central atom to its NN and NNN as being accomplished through T2g and Eg states respectively.

UR - http://www.scopus.com/inward/record.url?scp=36149033775&partnerID=8YFLogxK

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U2 - 10.1088/0953-8984/4/39/007

DO - 10.1088/0953-8984/4/39/007

M3 - Article

VL - 4

SP - 7919

EP - 7926

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

SN - 0953-8984

IS - 39

M1 - 007

ER -