  The electronic structure and magnetic properties of LiFeAs and FeSe have been
studied using hybrid exchange density functional theory. The total energies for
a unit cell in LiFeAs and FeSe with different spin states including
non-magnetic and spin-2 are calculated. The spin-2 configuration has the lower
energy for both LiFeAs and FeSe. The computed anti-ferromagnetic exchange
interactions between spins on the nearest (next nearest) neighbouring Fe atoms
in LiFeAs and FeSe are approximately 14 (17) meV and 6 (13) meV respectively.
The total energies of the checkerboard and stripe-type anti-ferromagnetic
ordering for LiFeAs and FeSe are compared, yielding that for LiFeAs the
checkerboard is lower whereas for FeSe the stripe-type is lower. However, owing
to the fact that the exchange interaction of the next nearest neighbour is
larger than that of the nearest one, which means that the collinear ordering
might be the ground state. These results are in agreement with previous
theoretical calculations and experiments. Especially the calculations for
LiFeAs indicate a co-existence of conducting d-bands at the Fermi surface and
d-orbital magnetism far below the Fermi surface. The theoretical results
presented here might be useful for the experimentalists working on the
electronic structure and magnetism of iron-based superconductors.
