Magnetic phases of electron-doped infinite-layer Sr1−xLaxCuO2 from first-principles density functional calculations

The magnetic phases of electron-doped infinite-layer Sr₁-ₗLaₗCuO₂ are elucidated by first-principles density functional calculations. The antiferromagnetic parent state, metallic transition, as well as lattice evolution with doping and pressure are found to be consistent with experiments. The specific heat coefficient, magnetic exchange coupling J, as well as the density of states at Fermi level N (0) of low-energy states with multiple magnetic configurations are investigated. We highlight a subset of such states in which we note an increase in N (0) to suggest the interesting effects of magnetic fluctuations and La substitution on the electronic structure of this material.