Density functional theory study on the magnetic properties of Co3O4 with normal spinel structure

摘要: The magnetic properties of Co3O4 with a normal spinel structure were investigated via the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). exchange and correlation effects between electrons treated standard generalized gradient approximation (GGA) from Perdew–Burke–Ernzerhof (PBE), as function on-site Coulomb U term, GGA−PBE+U method, B3PW91 hybrid different Hartree–Fock admixtures. Were calculated all these exchange–correlation (XC) functionals both without spin–orbit coupling (SOC). objective for calculations was to predict ground-state crystal using XC investigate influence that SOC had results. All our confirmed collinear antiferromagnetic (AFM) order energetically more favorable than ferromagnetic (FM) one, which agrees experimental findings. This conclusion not influenced by type employed or whether effect used. Thus, present work does confirm recent DFT pseudopotential results when including effects, determined FM state lower energy AFM one.