6 research outputs found
Relativistic corrections in magnetic systems
We present a weak-relativistic limit comparison between the Kohn-Sham-Dirac
equation and its approximate form containing the exchange coupling, which is
used in almost all relativistic codes of density-functional theory. For these
two descriptions, an exact expression of the Dirac Green's function in terms of
the non-relativistic Green's function is first derived and then used to
calculate the effective Hamiltonian, i.e., Pauli Hamiltonian, and effective
velocity operator in the weak-relativistic limit. We point out that, besides
neglecting orbital magnetism effects, the approximate Kohn-Sham-Dirac equation
also gives relativistic corrections which differ from those of the exact
Kohn-Sham-Dirac equation. These differences have quite serious consequences: in
particular, the magnetocrystalline anisotropy of an uniaxial ferromagnet and
the anisotropic magnetoresistance of a cubic ferromagnet are found from the
approximate Kohn-Sham-Dirac equation to be of order , whereas the
correct results obtained from the exact Kohn-Sham-Dirac equation are of order
. We give a qualitative estimate of the order of magnitude of these
spurious terms
A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems
Local-spin-density functional calculations may be affected by severe errors
when applied to the study of magnetic and strongly-correlated materials. Some
of these faults can be traced back to the presence of the spurious
self-interaction in the density functional. Since the application of a fully
self-consistent self-interaction correction is highly demanding even for
moderately large systems, we pursue a strategy of approximating the
self-interaction corrected potential with a non-local, pseudopotential-like
projector, first generated within the isolated atom and then updated during the
self-consistent cycle in the crystal. This scheme, whose implementation is
totally uncomplicated and particularly suited for the pseudopotental formalism,
dramatically improves the LSDA results for a variety of compounds with a
minimal increase of computing cost.Comment: 18 pages, 14 figure