Emergence of a potential charge-disproportionated insulating state in SrCrO₃
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2024-06
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Journal Article
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Abstract
We use a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) to investigate the potential emergence of a charge-disproportionated insulating phase in SrCrO₃, whereby the Cr cations disproportionate according to 3Cr⁴⁺→2Cr³⁺+Cr⁶⁺ and arrange in ordered planes perpendicular to the cubic [111] direction. We show that the charge disproportionation couples to a structural distortion where the oxygen octahedra around the nominal Cr⁶⁺ sites contract, while the octahedra surrounding the Cr³⁺ sites expand and distort. Our results indicate that the charge-disproportionated phase can be stabilized for realistic values of the Hubbard U and Hund's J parameters, but this requires a scaling of the DFT+DMFT double-counting correction by at least 35%. The disproportionated state can also be stabilized in DFT+U calculations for a specific magnetic configuration with antiparallel magnetic moments on adjacent Cr³⁺ sites and no magnetic moment on the Cr⁶⁺ sites. While this phase is higher in energy than other magnetic states that can arise in SrCrO₃, the presence of an energy minimum suggests that the charge-disproportionated state represents a metastable state of SrCrO₃.
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published
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6 (2)
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23240
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American Physical Society
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03903 - Spaldin, Nicola A. / Spaldin, Nicola A.