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Theoretical Prediction and Experimental Verification of the Chemically Ordered Atomic-Laminate i‑MAX Phases (Cr2/3Sc1/3)2GaC and (Mn2/3Sc1/3)2GaC
journal contribution
posted on 2019-12-15, 15:29 authored by Andrejs Petruhins, Martin Dahlqvist, Jun Lu, Lars Hultman, Johanna RosenWe combine predictive ab initio calculations with experimental
verification of bulk materials synthesis for exploration of new and
potentially magnetic atomically laminated i-MAX phases.
Two such phases are discovered: (Cr2/3Sc1/3)2GaC and (Mn2/3Sc1/3)2GaC
synthesized by the solid state reaction from elemental constituents.
The latter compound displays a 2-fold increase in Mn content compared
to previously reported bulk MAX phases. Both new compounds exhibit
the characteristic in-plane chemical order of Cr(Mn) and Sc, and crystallize
in an orthorhombic structure, space group Cmcm, as
confirmed by scanning transmission electron microscopy. From density
functional theory calculations of the magnetic ground state, including
the electron-interaction parameter U, we suggest
an antiferromagnetic ground state, close to degenerate with the ferromagnetic
state.