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Lattice instabilities of cubic NiTi from first principles
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.Comment: 11 pages, 3 figure