Magnetic phase competing in MnAu systems

First-principles total energy calculations on tetragonal MnAu superlattices are performed by means of the self-consistent full-potential linearized au gmented-plane-wave method under the generalized gradient approximation. It is shown that the stability of the spin configuration strongly depends on t he lattice distortion due to its competitive nature. Using Monte Carlo simu lations with exchange parameters deduced from ab initio results, finite-tem perature magnetism is also studied and a magnetic phase diagram connected w ith lattice distortion is obtained. (C) 2001 American Institute of Physics.