Full-potential electronic structure of Hf2AlC and Hf2AlN

The MAX phase materials are a class of ternary compounds with formula unit Mn+1AXn (MAX), where n = 1, 2 or 3, M is an early transition metal, A is an A-group (mostly IIIA and IVA) element, and X is either C and/or N. These ternary carbides and nitrides have an unusual combination of the properties of both metals and ceramics. They exhibit high hardness, but fully reversible plasticity and negligible thermoelectric power. In this work, we report the electronic structure of nanolaminated Hf2AlX (X = C and N) by means of a first-principles method, the “full-potential linearized plane-wave method” (including spin–orbit interaction) based on the density functional theory. We have investigated the lattice parameters, bulk moduli, band structures, total and partial densities of states, and charge densities. We hope that this work will inspire future experimental research on these Hf-based ternary materials.