2024/07/31 by S. Bandyopadhyay, Bandyopadhyay, Subhadeep, Philippe Ghosez +1 · 1 citation
Chemistry · Materials Science · #FOS: Physical sciences #Inorganic Chemistry and Materials #Inorganic Fluorides and Related Compounds #Organic and Molecular Conductors Research #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2407.21406
openalex publication_date 2024/07/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Rare earth perovskites (R3+M3+O3), with eg1 electronic occupation of the M d states, display different types of metal-insulator transition. For manganites (M=Mn), metal-insulator transition is usually induced by the Jahn-Teller (JT) distortions, which stabilize orbital orderings (OO) at Mn sites. Among them, LaMnO3 shows a C type OO and crystallizes with Pbnm structure. Whereas, TlMnO3 shows a very distinct G type OO with an unusual P1 structure. Employing first principles calculations, and symmetry mode analysis we rationalize structural and electronic origin of G-type OO in TlMnO3. Going further, we consider nickelates (M=Ni), where metal-insulator transition is driven by a breathing distortion, which stabilizes the charge ordering (CO) at Ni sites. Interestingly, different JT and breathing distortions are very similar MO6 octahedral distortions and stem from high frequency phonon modes of ideal Pm3m structure. Our comparative study reveals that following a common triggering mechanism these modes appear in their respective ground states.