Crystal structure, phase stability, and magnetism in Ni3V

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

Research output: Contribution to journalArticlepeer-review

103 Citations (Scopus)


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 languageEnglish
Pages (from-to)6940-6943
Number of pages4
JournalPhysical Review B
Issue number13
Publication statusPublished - 1987

ASJC Scopus subject areas

  • Condensed Matter Physics

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