Abstract
The electronic structure and cohesive properties (including equilibrium lattice constants, bulk modulus, and formation energy) of the intermetallic compounds Ni3V, Co3V, and Fe3V in their L12, D022, and D019 structures have been determined by means of the self-consistent total-energy linear-muffin-tin- orbital method based on the local-density approximation. The correct phase preference and stability of these compounds are obtained; the rigid-band approximation is found to hold well for describing the electronic structure of these compounds having the same crystal structure. The correlation between the ordered structure and the semiempirical rule of Liu on the number of valence electrons per atom is shown to be associated with the filling up of the bonding states in a specific structure.
| Original language | English |
|---|---|
| Pages (from-to) | 10863-10871 |
| Number of pages | 9 |
| Journal | Physical Review B |
| Volume | 45 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - 1992 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Electronic structure, cohesive properties, and phase stability of Ni3V, Co3V, and Fe3V. / Lin, W.; Xu, Jian Hua; Freeman, Arthur J.
In: Physical Review B, Vol. 45, No. 19, 1992, p. 10863-10871.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Electronic structure, cohesive properties, and phase stability of Ni3V, Co3V, and Fe3V
AU - Lin, W.
AU - Xu, Jian Hua
AU - Freeman, Arthur J
PY - 1992
Y1 - 1992
N2 - The electronic structure and cohesive properties (including equilibrium lattice constants, bulk modulus, and formation energy) of the intermetallic compounds Ni3V, Co3V, and Fe3V in their L12, D022, and D019 structures have been determined by means of the self-consistent total-energy linear-muffin-tin- orbital method based on the local-density approximation. The correct phase preference and stability of these compounds are obtained; the rigid-band approximation is found to hold well for describing the electronic structure of these compounds having the same crystal structure. The correlation between the ordered structure and the semiempirical rule of Liu on the number of valence electrons per atom is shown to be associated with the filling up of the bonding states in a specific structure.
AB - The electronic structure and cohesive properties (including equilibrium lattice constants, bulk modulus, and formation energy) of the intermetallic compounds Ni3V, Co3V, and Fe3V in their L12, D022, and D019 structures have been determined by means of the self-consistent total-energy linear-muffin-tin- orbital method based on the local-density approximation. The correct phase preference and stability of these compounds are obtained; the rigid-band approximation is found to hold well for describing the electronic structure of these compounds having the same crystal structure. The correlation between the ordered structure and the semiempirical rule of Liu on the number of valence electrons per atom is shown to be associated with the filling up of the bonding states in a specific structure.
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U2 - 10.1103/PhysRevB.45.10863
DO - 10.1103/PhysRevB.45.10863
M3 - Article
VL - 45
SP - 10863
EP - 10871
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 19
ER -