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 nonrelativistic 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 1/c, whereas the correct results obtained from the exact Kohn-Sham-Dirac equation are of order 1/c. We give a qualitative estimate of the order of magnitude of these spurious terms.