The hyperfine properties of iron-gallium alloys

M. Elzain; A. Gismelseed; A. Al-Rawas; A. Yousif; H. Widatallah; Maya Al-Azri; M. Al-Barwani

doi:10.1007/s10751-016-1221-9

The hyperfine properties of iron-gallium alloys

M. Elzain, A. Gismelseed, A. Al-Rawas, A. Yousif, H. Widatallah, Maya Al-Azri, M. Al-Barwani

Center of Research Computing

Research output: Contribution to journal › Article › peer-review

Abstract

The hyperfine properties at Fe site in iron-gallium alloy are calculated using the full-potential linear-augmented-plane-waves method. We have calculated the Fermi contact field (B_hf) and isomer shift (δ) at the Fe site versus the number of neighbouring Ga atoms. We found that B_hf decrease whereas δ increases with increasing number of neighbouring G atom. In addition we have calculated the hyperfine properties of FeGa system with DO₃ structure, where various distributions of 4 the Ga atoms in the conventional unit cell are considered (including the regular DO₃ structure). We found that the DO₃ structure has the lowest energy as compared to the other configurations. The two distinct A and D sites of the ordered DO₃ conventional unit cell have two distinct values for B_hf and δ. On changing the atomic arrangement of the Ga atoms within the conventional unit cell, the configuration of the A site is maintained whereas that of the D site becomes imperfect. The contact magnetic hyperfine fields of the D-like sites in the imperfect structures are lower than that of the DO₃D site.

Original language	English (US)
Article number	8
Pages (from-to)	1-8
Number of pages	8
Journal	Hyperfine Interactions
Volume	237
Issue number	1
DOIs	https://doi.org/10.1007/s10751-016-1221-9
State	Published - Dec 1 2016

Keywords

Hyperfine field
Isomer shift
Phases

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Nuclear and High Energy Physics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1007/s10751-016-1221-9

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title = "The hyperfine properties of iron-gallium alloys",

abstract = "The hyperfine properties at Fe site in iron-gallium alloy are calculated using the full-potential linear-augmented-plane-waves method. We have calculated the Fermi contact field (Bhf) and isomer shift (δ) at the Fe site versus the number of neighbouring Ga atoms. We found that Bhf decrease whereas δ increases with increasing number of neighbouring G atom. In addition we have calculated the hyperfine properties of FeGa system with DO3 structure, where various distributions of 4 the Ga atoms in the conventional unit cell are considered (including the regular DO3 structure). We found that the DO3 structure has the lowest energy as compared to the other configurations. The two distinct A and D sites of the ordered DO3 conventional unit cell have two distinct values for Bhf and δ. On changing the atomic arrangement of the Ga atoms within the conventional unit cell, the configuration of the A site is maintained whereas that of the D site becomes imperfect. The contact magnetic hyperfine fields of the D-like sites in the imperfect structures are lower than that of the DO3D site.",

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AU - Elzain, M.

AU - Gismelseed, A.

AU - Al-Rawas, A.

AU - Yousif, A.

AU - Widatallah, H.

AU - Al-Azri, Maya

AU - Al-Barwani, M.

PY - 2016/12/1

Y1 - 2016/12/1

N2 - The hyperfine properties at Fe site in iron-gallium alloy are calculated using the full-potential linear-augmented-plane-waves method. We have calculated the Fermi contact field (Bhf) and isomer shift (δ) at the Fe site versus the number of neighbouring Ga atoms. We found that Bhf decrease whereas δ increases with increasing number of neighbouring G atom. In addition we have calculated the hyperfine properties of FeGa system with DO3 structure, where various distributions of 4 the Ga atoms in the conventional unit cell are considered (including the regular DO3 structure). We found that the DO3 structure has the lowest energy as compared to the other configurations. The two distinct A and D sites of the ordered DO3 conventional unit cell have two distinct values for Bhf and δ. On changing the atomic arrangement of the Ga atoms within the conventional unit cell, the configuration of the A site is maintained whereas that of the D site becomes imperfect. The contact magnetic hyperfine fields of the D-like sites in the imperfect structures are lower than that of the DO3D site.

AB - The hyperfine properties at Fe site in iron-gallium alloy are calculated using the full-potential linear-augmented-plane-waves method. We have calculated the Fermi contact field (Bhf) and isomer shift (δ) at the Fe site versus the number of neighbouring Ga atoms. We found that Bhf decrease whereas δ increases with increasing number of neighbouring G atom. In addition we have calculated the hyperfine properties of FeGa system with DO3 structure, where various distributions of 4 the Ga atoms in the conventional unit cell are considered (including the regular DO3 structure). We found that the DO3 structure has the lowest energy as compared to the other configurations. The two distinct A and D sites of the ordered DO3 conventional unit cell have two distinct values for Bhf and δ. On changing the atomic arrangement of the Ga atoms within the conventional unit cell, the configuration of the A site is maintained whereas that of the D site becomes imperfect. The contact magnetic hyperfine fields of the D-like sites in the imperfect structures are lower than that of the DO3D site.

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The hyperfine properties of iron-gallium alloys

Abstract

Keywords

ASJC Scopus subject areas

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