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| Format: | Preprint |
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2024
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| Online Access: | https://arxiv.org/abs/2407.21406 |
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| _version_ | 1866908297644212224 |
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| author | Bandyopadhyay, Subhadeep Ghosez, Philippe |
| author_facet | Bandyopadhyay, Subhadeep Ghosez, Philippe |
| contents | Rare earth perovskites ($R^{3+}$M$^{3+}$O$_3$), with $e_g^1$ 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, LaMnO$_3$ shows a $C$ type OO and crystallizes with $Pbnm$ structure. Whereas, TlMnO$_3$ shows a very distinct $G$ type OO with an unusual $P\overline{1}$ structure. Employing first principles calculations, and symmetry mode analysis we rationalize structural and electronic origin of $G$-type OO in TlMnO$_3$. 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 MO$_6$ octahedral distortions and stem from high frequency phonon modes of ideal $Pm\overline3m$ structure. Our comparative study reveals that following a common triggering mechanism these modes appear in their respective ground states. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_21406 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Structurally triggered orbital and charge orderings in TlMnO$_3$ and related compounds Bandyopadhyay, Subhadeep Ghosez, Philippe Strongly Correlated Electrons Rare earth perovskites ($R^{3+}$M$^{3+}$O$_3$), with $e_g^1$ 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, LaMnO$_3$ shows a $C$ type OO and crystallizes with $Pbnm$ structure. Whereas, TlMnO$_3$ shows a very distinct $G$ type OO with an unusual $P\overline{1}$ structure. Employing first principles calculations, and symmetry mode analysis we rationalize structural and electronic origin of $G$-type OO in TlMnO$_3$. 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 MO$_6$ octahedral distortions and stem from high frequency phonon modes of ideal $Pm\overline3m$ structure. Our comparative study reveals that following a common triggering mechanism these modes appear in their respective ground states. |
| title | Structurally triggered orbital and charge orderings in TlMnO$_3$ and related compounds |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2407.21406 |