Strain-induced heteronuclear charge disproportionation in EuMnO$_3$
| Autor: | Aschauer, Ulrich, Vonrüti, Nathalie, Spaldin, Nicola A. |
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| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Phys. Rev. Materials 3, 013601 (2019) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevMaterials.3.013601 |
| Popis: | Charge disproportionation transitions in complex oxides most commonly link high-temperature phases containing identical cations with the same oxidation state and crystallographic site, to low-temperature phases in which charge transfer between these ions results in unequal oxidation states. Here we propose, based on density functional calculations, a related concept that we term \textit{heteronuclear} charge disproportionation, in which charge transfer occurs between different elements on different crystallographic sites. We show for the case of EuMnO$_3$ that such a transition from the experimentally observed Eu$^{3+}$Mn$^{3+}$O$_3$ phase to the so far unknown Eu$^{2+}$Mn$^{4+}$O$_3$ phase can be triggered by pressure and epitaxial strain. We then identify measurable signatures to aid in an experimental exploration of the complex pressure- and biaxial strain-dependent phase stability of EuMnO$_3$ that we hope to motivate with our predictions. We suggest other candidate crystal chemistries for heteronuclear charge disproportionation, in which novel physics could emerge from the coexistence of instabilities. Comment: 10 pages, 11 figures |
| Databáze: | arXiv |
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