Lattice instabilities of cubic NiTi from first principles

Details Lattice instabilities of cubic NiTi from first principles Lattice instabilities of cubic NiTi from first principles

2001-05-14

arxiv.org/abs/cond-mat/0105278v2

Physics

Condensed Matter

Materials Science

11 pages, 3 figures

Scientific paper

10.1103/PhysRevB.65.014108

The phonon dispersion relation of NiTi in the simple cubic B2 structure is computed using first-principles density-functional perturbation theory with pseudopotentials and a plane-wave basis set. Lattice instabilities are observed to occur across nearly the entire Brillouin zone, excluding three interpenetrating tubes of stability along the (001) directions and small spheres of stability centered at R. The strongest instability is that of the doubly degenerate M5' mode. The atomic displacements of one of the eigenvectors of this mode generate a good approximation to the observed B19' ground-state structure.

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