2022/11/18 by Sheng‐Chieh Huang, Kanchan Sarkar, Huang, Sheng-Chieh +5
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #FOS: Physical sciences #Magnetic and transport properties of perovskites and related materials #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2211.10404
openalex publication_date 2022/11/18 · openalex created_date 2022/11/28 · openalex updated_date 2026/07/28
At ambient pressure, bulk SrCoO3 is a ferromagnetic (FM) metal in cubic perovskite structure. By contrast, magnetic properties of epitaxial SrCoO3 thin films, especially at high tensile strain (ε \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 SrCoO3 thin films. Our calculations indicate that at 0 < ε \lesssim 2.5%, SrCoO3 favors a FM half-metallic state with intermediate-spin (t2g5eg1-like) Co exhibiting d6\underline L character. At ε \gtrsim 2.5%, a FM insulating state with high-spin (t2g4eg2-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.