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- W4309591258 abstract "At ambient pressure, bulk SrCoO$_{3}$ is a ferromagnetic (FM) metal in cubic perovskite structure. By contrast, magnetic properties of epitaxial SrCoO$_{3}$ thin films, especially at high tensile strain ($varepsilon gtrsim 3$%), remain unclear: Previous calculations had predicted antiferromagnetic (AFM) states more energetically favorable in this regime, but recent experiments indicated a FM insulating state. In this work, using first-principles calculations, we perform an extensive search for the structural, spin, magnetic, and orbital states of SrCoO$_{3}$ thin films. Our calculations indicate that at $0 < varepsilon lesssim 2.5$%, SrCoO$_{3}$ favors a FM half-metallic state with intermediate-spin ($t_{2g}^{5}e_{g}^{1}$-like) Co exhibiting $d^{6}underline L$ character. At $varepsilon gtrsim 2.5$%, a FM insulating state with high-spin ($t_{2g}^{4}e_{g}^{2}$-like) Co dominates. This FM insulating state is achieved via complicated orbital ordering, cooperative Jahn--Teller distortion, and octahedral tilting about all three crystal axes." @default.
- W4309591258 created "2022-11-28" @default.
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- W4309591258 date "2022-11-18" @default.
- W4309591258 modified "2023-09-27" @default.
- W4309591258 title "Orbital-ordered ferromagnetic insulating state in tensile-strained SrCoO$_{3}$ thin films" @default.
- W4309591258 doi "https://doi.org/10.48550/arxiv.2211.10404" @default.
- W4309591258 hasPublicationYear "2022" @default.
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