4.6 Article

Lattice dynamics and metastability of fcc metals in the hcp structure and the crucial role of spin-orbit coupling in platinum

Journal

PHYSICAL REVIEW B
Volume 97, Issue 22, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.97.224305

Keywords

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Funding

  1. Swedish Research Council
  2. Carl Tryggers Foundation
  3. Swedish Foundation for Strategic Research
  4. Sweden's Innovation Agency (VINNOVA) [201403374]
  5. Swedish Energy Agency
  6. Hungarian Scientific Research Fund [OTKA 109570]
  7. Swedish Foundation for International Cooperation in Research and Higher Education

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We investigate the lattice dynamical properties of Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au in the nonequilibrium hcp structure by means of density-functional simulations, wherein spin-orbit coupling (SOC) was considered for Ir, Pt, and Au. The determined dynamical properties reveal that all eight elements possess a metastable hcp phase at zero temperature and pressure. The hcp Ni, Cu, Rh, Pd, and Au previously observed in nanostructures support this finding. We make evident that the inclusion of SOC is mandatory for an accurate description of the phonon dispersion relations and dynamical stability of hcp Pt. The underlying sensitivity of the interatomic force constants is ascribed to a SOC-induced splitting of degenerate band states accompanied by a pronounced reduction of electronic density of states at the Fermi level. To give further insight into the importance of SOC in Pt, we (i) focus on phase stability and examine a lattice transformation related to optical phonons in the hcp phase and (ii) focus on the generalized stacking fault energy (GSFE) of the fcc phase pertinent to crystal plasticity. We show that the intrinsic stable and unstable fault energies of the GSFE scale as in other common fcc metals, provided that the spin-orbit interaction is taken into account.

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