In-plane magnetic structure and exchange interactions in the high-temperature antiferromagnet Cr2Al

Chengxi Zhao, Kisung Kang, Joerg C. Neuefeind, André Schleife, Daniel P. Shoemaker

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2 Scopus citations

Abstract

The ordered tetragonal intermetallic Cr2Al forms the same structure type as Mn2Au, and the latter has been heavily investigated for its potential in antiferromagnetic spintronics due to its degenerate in-plane Néel vector. We present the single-crystal flux growth of Cr2Al and orientation-dependent magnetic properties. Powder neutron diffraction of Cr2Al and first-principles simulations reveal that the magnetic ordering is likely in-plane and therefore identical to Mn2Au, providing a second material candidate in the MoSi2 structure type to evaluate the fundamental interactions that govern spintronic effects. The single ordering transition seen in thermal analysis and resistivity indicates that canting of the moments along the c axis is unlikely. Magnetometry, resistivity, and differential scanning calorimetry measurements confirm the Néel temperature to be 634±2 K. First-principles simulations indicate that the system has a small density of states at the Fermi energy and confirm the lowest-energy magnetic ground-state ordering, while Monte Carlo simulations match the experimental Néel temperature.

Original languageEnglish
Article number084411
JournalPhysical Review Materials
Volume5
Issue number8
DOIs
StatePublished - Aug 2021

Funding

This work was undertaken as part of the Illinois Materials Research Science and Engineering Center, supported by the National Science Foundation MRSEC program under NSF Award No. DMR-1720633. The characterization was carried out in part in the Materials Research Laboratory Central Research Facilities, University of Illinois. This work made use of the Illinois Campus Cluster, a computing resource that is operated by the Illinois Campus Cluster Program (ICCP) in conjunction with the National Center for Supercomputing Applications (NCSA) and which is supported by funds from the University of Illinois at Urbana-Champaign. This research is part of the Blue Waters sustained-petascale computing project, which is supported by the National Science Foundation (Awards No. OCI-0725070 and No. ACI-1238993) and the state of Illinois. Blue Waters is a joint effort of the University of Illinois at Urbana-Champaign and its National Center for Supercomputing Applications. This research used resources of the Spallation Neutron Source, a DOE Office of Science User Facility operated by Oak Ridge National Laboratory. The authors thank Jue Liu for additional assistance with the neutron-scattering experiment.

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