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

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.