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Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT2Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases
journal contribution
posted on 2016-10-21, 00:00 authored by Ary R. Ferreira, Karsten Reuter, Christoph ScheurerWe
use the gauge-including projector augmented-waves (GIPAW) method
to report, for the first time, theoretical 27Al Knight
shifts in metallic systems other than metallic Al. We consider metallic
Al and a set of six intermetallic compounds, for which experimental
chemical shifts were recently made available in the literature. The
orbital and spin components of the chemical shielding tensors are
computed from the same ground-state spin-polarized electronic structure,
converged under the influence of a uniform external magnetic field.
A linear response formalism is used to compute the orbital part, while
the spin part is approximated by the linear relationship between the
external field and the Fermi contact contribution to the induced magnetic
hyperfine field at the nuclear position. Core spin-polarization effects
are taken into account by means of a perturbative approach. Our results
show that the GIPAW approach yields reasonably acceptable chemical
shifts with affordable k-meshes in the irreducible
Brillouin zone, enabling separation between contributions to metallic
shifts from the electron orbital and from the electron spin susceptibilities.