2021/03/11 by Ze-Yi Song, Xiu-Cai Jiang, Xiao-Fang Ouyang +2
Materials Science · Mathematics · Physics and Astronomy · #Antiferromagnetism #Condensed matter physics #Coulomb #Density functional theory #Electron #Electronic structure #Ferromagnetism #Ground state #Iron-based superconductors research #Magnetic and transport properties of perovskites and related materials #Magnetic moment #Magnetism #Mathematics #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #State (computer science) #cond-mat.str-el #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevb.103.125123
published as Phys. Rev. B 103, 125123 (2021) · 8 pages, 5 figures
openalex publication_date 2021/03/11 · arxiv created 2021/07/02 · arxiv updated 2021/07/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The ground-state properties of CuFeAs were investigated by applying density functional theory calculations within the 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 a 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.