Crystal structure, phase stability, and magnetism in Ni3V

J. H. Xu; T. Oguchi; Arthur J Freeman

doi:10.1103/PhysRevB.35.6940

Crystal structure, phase stability, and magnetism in Ni3V

J. H. Xu, T. Oguchi, Arthur J Freeman

Northwestern University

Research output: Contribution to journal › Article

97 Citations (Scopus)

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	https://doi.org/10.1103/PhysRevB.35.6940
Publication status	Published - 1987

Fingerprint

ASJC Scopus subject areas

Condensed Matter Physics

Cite this

Xu, J. H., Oguchi, T., & Freeman, A. J. (1987). Crystal structure, phase stability, and magnetism in Ni3V. Physical Review B, 35(13), 6940-6943. https://doi.org/10.1103/PhysRevB.35.6940

@article{8273a351b6e84ea584c28064244a6e86,

title = "Crystal structure, phase stability, and magnetism in Ni3V",

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.",

author = "Xu, {J. H.} and T. Oguchi and Freeman, {Arthur J}",

year = "1987",

doi = "10.1103/PhysRevB.35.6940",

language = "English",

volume = "35",

pages = "6940--6943",

journal = "Physical Review B-Condensed Matter",

issn = "1098-0121",

publisher = "American Physical Society",

number = "13",

}

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.

UR - http://www.scopus.com/inward/record.url?scp=0001380296&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001380296&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.35.6940

DO - 10.1103/PhysRevB.35.6940

M3 - Article

AN - SCOPUS:0001380296

VL - 35

SP - 6940

EP - 6943

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 13

ER -

Access to Document

10.1103/PhysRevB.35.6940