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 (US) |
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Pages (from-to) | 11927-11930 |
Number of pages | 4 |
Journal | Physical Review B |
Volume | 40 |
Issue number | 17 |
DOIs | |
State | Published - Jan 1 1989 |
ASJC Scopus subject areas
- Condensed Matter Physics