Insights Into the Structural and Thermodynamic Behavior of Gold‐Based MAX Phases M2AuC (M = Cr, V)
A comprehensive first‐principles investigation of the structural, mechanical, electronic, and thermodynamic properties of M2AuC (M = Cr, V) MAX phases using the FP‐LAPW method within the WIEN2k framework is performed. Both compounds that crystallize in a hexagonal Cr2AlC‐type structure (space group P63/mmc) exhibit neg...