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Keywords:

  • MAX phases;
  • ab-initio calculations;
  • GGA+U;
  • correlations

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)