Abstract
The electronic structure, mechanical and magnetic properties of Ni3Al, Ni3Ga and Ni3In have been studied by spin-density functional theory with generalized gradient approximation and also by X-ray absorption near-edge spectra (XANES) at the Ni, Ga K edges. The calculated lattice constants and bulk modulii are in good agreement with experiments. All three compounds have a similar calculated density of states (DOS) spectrum and are predicted to be a weak ferromagnet. The measured Ni(Ga) K-edge XANES are well explained by the theoretical XANES and unoccupied Ni(Ga)-p DOS, suggesting that XANES is a useful probe of the electronic structure of the intermetallics.
| Original language | English |
|---|---|
| Pages (from-to) | 91-93 |
| Number of pages | 3 |
| Journal | Journal of Magnetism and Magnetic Materials |
| Volume | 239 |
| Issue number | 1-3 |
| DOIs | |
| Publication status | Published - 2002 Feb 1 |
Keywords
- X-ray absorption
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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Guo, G. Y., Wang, Y. K., & Hsu, L. S. (2002). First-principles and experimental studies of the electronic structures and magnetism in Ni3Al, Ni3Ga and Ni3In. Journal of Magnetism and Magnetic Materials, 239(1-3), 91-93. https://doi.org/10.1016/S0304-8853(01)00564-9