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 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Band filling and structural stability of cubic trialuminides : YAl3, ZrAl3, and NbAl3. / Xu, Jian Hua; Freeman, Arthur J.
In: Physical Review B, Vol. 40, No. 17, 1989, p. 11927-11930.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Band filling and structural stability of cubic trialuminides
T2 - YAl3, ZrAl3, and NbAl3
AU - Xu, Jian Hua
AU - Freeman, Arthur J
PY - 1989
Y1 - 1989
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0000321641&partnerID=8YFLogxK
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U2 - 10.1103/PhysRevB.40.11927
DO - 10.1103/PhysRevB.40.11927
M3 - Article
VL - 40
SP - 11927
EP - 11930
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 17
ER -