Weyl Metal Phase in Delafossite Oxide PtNiO2
Abstract
On the basis of density functional theory calculations we predict Weyl points in rhombohedral structure of PtNiO2 having symmorphic symmetry. From the formation energy and phonon calculations, PtNiO2 is found to be structurally stable. The magnetic ground state is ferromagnetic with an effective magnetic moment of 1.01 μB per unit cell. The electronic structure shows major contributions from Pt-5d, Ni-3d and O-2p orbitals with band crossing close to the Fermi level. The orbital contribution around 8 eV above the Fermi level are from the Pt-s,p orbitals forming a kagome like electronic structure confirmed by surface Fermi surface spectral function. We found 20 pairs of confirmed Weyl nodes along the magnetic easy axis [100]. These results are expected to provide a useful and exciting platform for exploring and understanding the magnetic Weyl physics in delafossites.
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