Magnetic ground state of supported monatomic Fe chains from first principles

Abstract

Abstract A new computational scheme is presented based on a combination of the conjugate gradient and the Newton–Raphson method to self-consistently minimize the energy within local spin-density functional theory, thus to identify the ground state magnetic order of a finite cluster of atoms. The applicability of the new ab initio optimization method is demonstrated for Fe chains deposited on different metallic substrates. The optimized magnetic ground states of the Fe chains on Rh(111) are analyzed in details and a good comparison is found with those obtained from an extended Heisenberg model containing first principles based interaction parameters. Moreover, the effect of the different bilinear spin–spin interactions in the formation of the magnetic ground states is monitored. In case of Fe chains on Nb(110) spin-spiral configurations with opposite rotational sense are found as compared to previous spin-model results which hints on the importance of higher order chiral interactions. The wavelength of the spin-spiral states of Fe chains on Re(0001) was obtained in good agreement with scanning tunneling microscopy experiments.