Unveiling the propensity of magnetism in Li intercalated RuO2, using first principles

Abstract

RuO₂, traditionally considered a Pauli paramagnet, exhibits more complex magnetic behavior when influenced by factors like Li intercalation and Ru vacancies, suggesting the importance of strong Coulomb correlations. To understand this, we utilized first-principles calculations to examine the effects of Li intercalation on the structural, electronic, and magnetic properties of RuO₂. Our results show that Li intercalation weakens Ru-O bonds, alters Ru-Ru interactions at the Fermi energy, and potentially enhances Coulomb correlations. Notably, we predict an antiferromagnetic ground state in Li-intercalated RuO₂ due to half-filled Ru $t_{2g}$ orbitals. This aligns with improved catalytic activity after Li intercalation. Further experimental investigation, including magnetic characterization, is essential to confirm our theoretical predictions and explore the potential of alkali/alkaline earth metal intercalation in RuO₂.