title: Magnetic Fe(n+1)AC(n) (n = 1, 2, 3, and A = Al, Si, Ge) phases: from ab initio theory.
abstract: We have investigated the structural stability and magnetism for a set of compounds Fe(n+1)AC(n) (n = 1, 2, 3, and A = Al, Si, Ge) using ab initio theory. From our calculation, we have shown that some Fe(n+1)AC(n) phases (n = 2) with the general MAX phase formula and a layered hexagonal structure that belongs to space group D(6h)(4)-P6(3)/mmc can have a combination of properties of the MAX phase at the same time as having magnetism. The Fe(3)AlC(2) phase shows the most stable ferromagnetic properties among these MAX phases and the magnetic moment is 0.73 μ(B)/Fe atom. In addition, the phase stability is predicted by comparing the total energy of the Fe(2)AlC and Fe(2)SiC phases with the total energy of the competing equilibrium phases at the corresponding composition.
authors.affiliation: Physics Department, Condensed Matter Theory Group, Uppsala University, Box 530, SE-751 21 Uppsala, Sweden. Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), S-00 44, Stockholm, Sweden.
authors.forename: W
authors.initials: W
authors.lastname: Luo
authors.forename: R
authors.initials: R
authors.lastname: Ahuja