Onset of Antiferromagnetic Insulator-to-Ferromagnetic Half Metal-to-Antiferromagnetic Metal Transitions in La1-xCaxCrO3 and their Microscopic Origin

The magnetic ground state of LaCrO3 and CaCrO3 solid solution is investigated in the complete miscibility range, that is, La1-xCaxCrO3 with 0 <= x <= 1 at the interval of x = 0.25 to understand the magnetic phase transitions with Ca substitutional fraction. The density functional theory is used with Hubbard correction to account for Cr exchange interaction. The isostructural La1-xCaxCrO3 system exhibits antiferromagnetic insulator (x = 0, i.e., LaCrO3) to ferromagnetic half metal (x = 0.75, i.e., La0.25Ca0.75CrO3) to antiferromagnetic metal (x = 1, i.e., CaCrO3) phase transitions. Cr changes its oxidation state from 3+ in LaCrO3 to 4+ in CaCrO3, showing both 3+ and 4+ states for intermediate compositions. Interestingly, the introduction of Hubbard energy U and Ca substitution affects Cr-O hybridization, as observed in partial density of states. A compositional phase diagram with magnetic ground state is presented for the La1-xCaxCrO3 (0 <= x <= 1) system.

Automated summary

The magnetic ground state of the LaCrO3 and CaCrO3 solid solution, La1-xCaxCrO3 (@ 0 <= x <= 1), is investigated in this study to understand the magnetic phase transitions with Ca substitution. Using density functional theory with Hubbard correction, the system exhibits transitions from antiferromagnetic insulator (x = 0) to ferromagnetic half metal (x = 0.75) to antiferromagnetic metal (x = 1). The introduction of Hubbard energy U and Ca substitution affects the Cr-O hybridization, as observed in the partial density of states. The study presents a compositional phase diagram with the magnetic ground state for the La1-xCaxCrO3 (0 <= x <= 1) system.