Correlation-Induced Octahedral Rotations in SrMoO${}_3$

Abstract

Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus dynamical mean field theory (DFT+DMFT), we study the crystal and magnetic structure of SrMoO${}_3$. Comparing our results with DFT+$U$ performed on the same footing, we find that DFT+$U$ overestimates the propensity for magnetic ordering, as well as the octahedral rotations, leading to a different ground state structure. This demonstrates that structural distortions can be highly sensitive to electronic correlation effects, and to the considered magnetic state, even in a moderately correlated metal such as SrMoO${}_3$. Moreover, by comparing different downfolding schemes, we demonstrate the robustness of the DFT+DMFT method for obtaining structural properties, highlighting its versatility for applications to a broad range of materials.

arXiv comment11 pages, 10 figures

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• Electronic structure of the highly conductive perovskite oxide SrMoO${}_3$
• Octahedral distortions in SrNbO${}_3$: Unraveling the structure-property relation
• Fermi-Liquid $T^2$ Resistivity: Dynamical Mean-Field Theory Meets Experiment
• Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO${}_3$
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• Constrained Random Phase Approximation: the spectral method
• Evidence of electron correlation and weak bulk plasmon in SrMoO${}_3$