Electron correlation effects in the MAX phase Cr2AlC from first-principles

Abstract

With the help of first-principles GGA+U calculations, the origin of the deviation between the experimental and theoretical data for Cr2AlC was revealed. The structural, electrical and elastic properties of Cr 2AlC were well described by considering the Cr 3d on-site Coulomb energy. The temperature effect on the bulk moduli of Cr2AlC was also studied within the quasiharmonic Debye model. Based on the present work, we propose that the electron correlation effects in Cr-containing MAX phases cannot be ignored. © 2011 American Institute of Physics.