Breakdown of Hund's rule for CuFeAs

Abstract

The ground-state properties of CuFeAs were investigated by applying density functional theory calculations within generalized gradient approximation (GGA) and GGA+U. We find that the bicollinear antiferromagnetic state with antiparallel orbital magnetic moments on each iron which violates the Hund's rule is favored by the on-site Coulomb interaction, which is further stabilized by Cu vacancy. The magnetic ground state can be used to understand weak antiferromagnetism in CuFeAs observed experimentally. We argue that breakdown of the Hund's rule may be the possible origin for reduced magnetism in iron pnictides, rather than magnetic fluctuations induced by electronic correlations.