Stabilization of E-type antiferromagnetic ordering in La and Y substituted orthorhombic LuMnO3: A first-principles study

Abstract

We carry out first principles density functional theory calculations of non-lone pairs, namely, La and Y substituted orthorhombic LuMnO3, to verify the generality of symmetry breaking effects observed in the lone pair cations substituted orthorhombic rare earth manganites. Our calculations revealed that similar to lone pair cations ordering at the A-site of LuMnO3, non-lone pair cations ordering also results in the lowering of the symmetry thereby proving that the symmetry breaking with A-site ordering is a generic effect. Interestingly, we were able to stabilize the large radius La substituted LuMnO3 into an E-type antiferromagnetic (E-AFM) phase, in contrast to the normally expected A-type antiferromagnetic (A-AFM) phase of large radius rare earth manganites such as LaMnO3.