Spin-orbit coupling: a recursion method approach

Relativistic effects play a significant role in alloys of the heavier elements. Majority of earlier works on alloys had included the scalar relativistic corrections. We present here a methodology to take into account. the spin-orbit coupling using the recursion method. The basis used for representation of the Hamiltonian is the TB-LMTO (Phys. Rev. B 12 (1975) 3060, Phys. Rev. Lett. 53 (1984) 2571), since its sparseness is an essential requirement for recursion. The recursion technique (J. Phys. C 5 (1972) 2845; Surf. Sci. 38 (1973) 139; J. Phys.: Condens. Matter 6 (1994) L245, Phys. Rev. B 51 (1995) 3413) can then be extended to augmented space to deal with disordered alloys. (C) 2004 Elsevier B.V. All rights reserved.