Structural, electronic and magnetic properties of double-Ge-layer MAX phase Cr2Ge2C: DFT study

Abstract

The magnetic stability and electronic properties of a new MAX phase Cr₂Ge₂C are investigated using density functional theory (DFT) with the generalized gradient approximation GGA and GGA+U. Our work conducted predictive calculation of new nanolaminate Cr₂Ge₂C followed comparison with Ge-containing M₂AX phases, the magnetic ground states are predicted as NM with GGA approximation and AFM configuration with GGA+U method. Our result have shown that the total and partial magnetic moment are greatly decreased rapidly to zero by adding Ge layer. Due to the extra Ge-layers, the TDOS of the Cr₂Ge₂C at the Fermi level reduces slightly compared with Cr₂GeC and the Cr–C bond becomes more covalent compared with another study Cr₂GeC. Finally, we hope that the theoretical study of the new MAX phase material is the first of a large family, which will give a plus in the future for experimenters and theoreticians.