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Density Functional Study of the L1(0-alpha)IrV Transition in IrV and RhV

机译：IrV和RhV中L1（0-α）IrV跃迁的密度泛函研究

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Both IrV and RhV crystallize in the IrV structure, with a transition to the higher symmetry L10 structure at high temperature, or with the addition of excess Ir or Rh. Here we present evidence that this transition is driven by the lowering of the electronic density of states at the Fermi level of the IrV structure. The transition has long been thought to be second order, with a simple doubling of the L10 unit cell due to an unstable phonon at the R point (01212 ). We use first-principles calculations to show that all phonons at the R point are, in fact, stable, but do find a region of reciprocal space where the L10 structure has unstable (imaginary frequency) phonons. We use the frozen phonon method to examine two of these modes, relaxing the structures associated with the unstable phonon modes to obtain new structures which are lower in energy than L10 but still above IrV. We examine the phonon spectra of these structures as well, looking for instabilities, and find further instabilities, and more relaxed structures, all of which have energies above the IrV phase.

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