Effective Interatomic Interactions VIA The TB-LMTO Method

ABSTRACTThe energetics of metallic alloys, their surfaces or interfaces, and magnetic multilayers is studied in terms of effective interatomic (or interlayer) interactions that are determined from ab initio electronic structure calculations using the TB-LMTO method combined with the coherent potential approximation and the method of surface Green functions. First the theoretical background (force theorem, Lloyd formula, generalized perturbation method for bulk and surfaces, vertex cancellation theorem, method of infinitesimal rotations) is discussed, and then the applications to the phase stability of bulk alloys, surface segregation in disordered alloys, magnetism-induced ordering in two- and three-dimensional systems, phase diagram of two-dimensional alloys, interlayer exchange coupling in metallic multilayers, and the construction of Heisenberg-like Hamiltonians for magnetic systems are presented.