The electronic and magnetic properties of KPbM₂(PO₄)₃ (M = Cr and Fe) by first-principles calculations

Abstract

The electronic and magnetic properties of two langbeinite-type phosphates KPbM2(PO4)3 (M = Cr and Fe) are studied by the first-principles calculations. It is found that both of them are anti-ferromagnetic semiconductors, in which the spin-exchange interactions between two M ions can be explained by the super-superexchange through the paths of M–O···O–M. The calculated spin moments and Curie–Weiss temperatures of the two materials agree well with the experimental results. Our work clarified the magnetic nature of KPbM2(PO4)3 and laid a good foundation for their possible applications in magnetic and other fields.