Soft Matter and Complex Systems Seminar

Focusing on the long-range ordered antiferromagnetic and paramagnetic YNiO3 phases, we show the interplay between spin and structural motifs under pressure and their impact on electronic properties. Within density functional theory, we successfully describe the two insulating phases of YNiO3, a perovskite oxide traditionally classified as a strongly correlated material. We attribute the role of specific symmetry-breaking motifs in phase transitions concurrent with band gap opening and closing. This way we demonstrate how DFT can be used to gain a fundamental understanding of phase transitions in quantum materials, and what minimum level of theory is needed to describe such types of complex materials correctly.