Strain-induced heteronuclear charge disproportionation in EuMnO${}_3$

Abstract

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.

arXiv comment10 pages, 11 figures

References in corpus (13)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Structure and properties of functional oxide thin films: Insights from electronic-structure calculations
• Charge disproportionation without charge transfer in the rare-earth nickelates as a possible mechanism for the metal-insulator transition
• Non-$d^0$ Mn-driven ferroelectricity in antiferromagnetic BaMnO${}_3$
• Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
• Electronic Transitions in Strained SmNiO_3 Thin Films
• Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially-strained orthorhombic LaMnO${}_3$
• Dynamic and structural properties of orthorhombic rare-earth manganites under high pressure
• Improper Ferroelectric Polarisation in a Perovskite driven by Inter-site Charge Transfer and Ordering
• Conduction mechanisms of epitaxial EuTiO3 thin films
• Charge States of Ions, and Mechanisms of Charge-Ordering Transitions
• Pressure-induced insulator-metal transition in EuMnO3

Cited by in corpus (1)

• Room-Temperature Valence Transition in a Strain-Tuned Perovskite Oxide