| Autor: |
Zhang, Mr. Yajun, Schmitt, Mr. Michael, Mercy, Mr. Alain, Ghosez, Prof. Philippe, Wang, Prof. Jie |
| Rok vydání: |
2018 |
| Předmět: |
|
| Zdroj: |
Phys. Rev. B 98, 081108 (2018) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1103/PhysRevB.98.081108 |
| Popis: |
While CaFeO$_3$ exhibits upon cooling a metal-insulator transition linked to charge ordering, SrFeO$_3$ and BaFeO$_3$ keep metallic behaviors down to very low temperatures. Moreover, alkaline-earth ferrites do not seem prone to orbital ordering in spite of the d$^4$ formal occupancy of Fe$^{4+}$. Here, from first-principles simulations, we show that the metal-insulator transition of CaFeO$_3$ is structurally triggered by oxygen rotation motions as in rare-earth nickelates. This not only further clarifies why SrFeO$_3$ and BaFeO$_3$ remain metallic but allows us to predict that an insulating charge-ordered phase can be induced in SrFeO$_3$ from appropriate engineering of oxygen rotation motions. Going further, we unveil the possibility to switch from the usual charge-ordered to an orbital-ordered insulating ground state under moderate tensile strain in CaFeO$_3$ thin films. We rationalize the competition between charge and orbital orderings, highlighting alternative possible strategies to produce such a change of ground state, also relevant to manganite and nickelate compounds. |
| Databáze: |
arXiv |
| Externí odkaz: |
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