Abstract
The electronic structure and the structural stability of the trialuminides YAl3, ZrAl3, and NbAl3 in the cubic L12 and tetragonal D022 structures were investigated by means of the total-energy all-electron self-consistent linear muffin-tin orbitals (LMTO) method. The variation of the stability across the constituent transition-metal series can be understood simply in terms of the band filling of the bonding states. And surprisingly, the simple rigid-band approximation appears adequate to describe the structural stability of these (p-d covalent) trialuminides.
| Original language | English |
|---|---|
| Pages (from-to) | 11927-11930 |
| Number of pages | 4 |
| Journal | Physical Review B |
| Volume | 40 |
| Issue number | 17 |
| DOIs | |
| Publication status | Published - 1989 |
ASJC Scopus subject areas
- Condensed Matter Physics
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Xu, J. H., & Freeman, A. J. (1989). Band filling and structural stability of cubic trialuminides: YAl3, ZrAl3, and NbAl3. Physical Review B, 40(17), 11927-11930. https://doi.org/10.1103/PhysRevB.40.11927