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Correlation effects in the electronic and structural properties of Cr2AlC

Authors

  • M. Ramzan,

    Corresponding author
    1. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, 751 20 Uppsala, Sweden
    • Phone: +46-18-4715850, Fax: +46-18-4715999
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  • S. Lebègue,

    1. Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036), Institut Jean Barriol, Nancy Université, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France
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  • R. Ahuja

    1. Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, 751 20 Uppsala, Sweden
    2. Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), 100 44 Stockholm, Sweden
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Abstract

In this Letter, we present the electronic and structural properties calculated by first principles GGA and GGA+U calculations of Cr2AlC, a member of the MAX phases family of compounds. While GGA fails to obtain a correct description, the GGA+U method successfully reproduces the experimental equilibrium volume and bulk modulus values of Cr2AlC, and predict it to be a ferromagnet. Therefore, correlation effects are crucial for the correct description of Cr2AlC, provided that a suitable value of U is chosen. (© 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

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