Magnetic ground state of Cr2AlC, Cr2GaC, and Cr2GeC from first-principles interplay of spin configurations and strong electrons correlation
2014 (English)Manuscript (preprint) (Other academic)
We have studied the interplay between spin configuration and electron correlations approximations as well as their influence on calculated lattice parameters, magnetic moments, and bulk modulus of the nanolaminated MAX phase materials Cr2AlC, Cr2GaC, and Cr2GeC. By considering non-, ferro- and, and five different antiferromagnetic configurations, we show the importance of including a broad range of magnetic states in search for the ground state. Our calculations show that when electron correlation is treated on the level of the generalized gradient approximation or with an additional Hubbard U interaction term up to a value of 1 eV, the magnetic ground state of Cr2AC (A=Al, Ga, Ge) is in-plane antiferromagnetic with finite Cr local moments and calculated lattice parameters and bulk modulus close to experimentally reported values.
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IdentifiersURN: urn:nbn:se:liu:diva-104759OAI: oai:DiVA.org:liu-104759DiVA: diva2:698836