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Condensed Matter > Strongly Correlated Electrons
Title: Correlation-Induced Octahedral Rotations in SrMoO$_3$
(Submitted on 14 Dec 2020 (v1), last revised 1 Jul 2021 (this version, v2))
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.
Submission history
From: Alexander Hampel [view email][v1] Mon, 14 Dec 2020 19:00:09 GMT (1965kb,D)
[v2] Thu, 1 Jul 2021 14:58:59 GMT (2174kb,D)
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