Abstract
The structural phase stability and magnetism of Ni3V are investigated using an all-electron total-energy local-(spin)-density approach for its cubic (L12), tetragonal (DO22), and hexagonal (DO19) crystal structures. In agreement with experiment, the paramagnetic DO22 structure is found to be the most stable phase. The L12 structure shows a ferromagnetic instability with a magnetic moment of 1B per formula unit. An important role is found for the second-neighbor d-d coupling in determining the electronic structure and the observed crystal structure.
| Original language | English |
|---|---|
| Pages (from-to) | 6940-6943 |
| Number of pages | 4 |
| Journal | Physical Review B |
| Volume | 35 |
| Issue number | 13 |
| DOIs | |
| Publication status | Published - 1987 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Crystal structure, phase stability, and magnetism in Ni3V. / Xu, J. H.; Oguchi, T.; Freeman, Arthur J.
In: Physical Review B, Vol. 35, No. 13, 1987, p. 6940-6943.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Crystal structure, phase stability, and magnetism in Ni3V
AU - Xu, J. H.
AU - Oguchi, T.
AU - Freeman, Arthur J
PY - 1987
Y1 - 1987
N2 - The structural phase stability and magnetism of Ni3V are investigated using an all-electron total-energy local-(spin)-density approach for its cubic (L12), tetragonal (DO22), and hexagonal (DO19) crystal structures. In agreement with experiment, the paramagnetic DO22 structure is found to be the most stable phase. The L12 structure shows a ferromagnetic instability with a magnetic moment of 1B per formula unit. An important role is found for the second-neighbor d-d coupling in determining the electronic structure and the observed crystal structure.
AB - The structural phase stability and magnetism of Ni3V are investigated using an all-electron total-energy local-(spin)-density approach for its cubic (L12), tetragonal (DO22), and hexagonal (DO19) crystal structures. In agreement with experiment, the paramagnetic DO22 structure is found to be the most stable phase. The L12 structure shows a ferromagnetic instability with a magnetic moment of 1B per formula unit. An important role is found for the second-neighbor d-d coupling in determining the electronic structure and the observed crystal structure.
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U2 - 10.1103/PhysRevB.35.6940
DO - 10.1103/PhysRevB.35.6940
M3 - Article
VL - 35
SP - 6940
EP - 6943
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 13
ER -