Regensburg 2022 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 12: Correlated Electrons: Materials

TT 12.2: Vortrag

Dienstag, 6. September 2022, 09:45–10:00, H22

Strain mediated phase transitions in SrCrO₃ — •Alberto Carta and Claude Ederer — Materials Theory, ETH Zurich, Switzerland

SrCrO₃ is a complex perovskite oxides that can exhibit a plethora of interesting and technologically promising characteristics. However, available experimental reports still disagree on whether the material is metallic or semiconducting, or whether it is paramagnetic or antiferromagnetic. In a recent pre-print, Bertino et al. also reported a transition from conducting to insulating behavior for thin films of SrCrO₃ grown at different levels of epitaxial strain [1]. In our work, we use density functional theory (DFT) and DFT+U to establish the basic properties of SrCrO₃. Our calculations clearly suggest a metallic C-type antiferromagnetic ground state, consistent with previous DFT studies[2]. Furthermore, we show that the electronic and magnetic properties of SrCrO₃ are strongly influenced by epitaxial strain, and that the system can develop orbital order coupled to a Jahn-Teller structural distortion under tensile strain. We explore the regime where this distortion is possible and propose a mechanism for the transition to the insulating state that is consistent with the observations of [1].

[1] G. Bertino, H.C. Hsing, A. Gura, X. Chen, T. Sauyet, M. Liu, C.Y. Nam, M. Dawber, arXiv: 2104.02738 (2021)

[2] K.W. Lee, W. E. Pickett, Phys. Rev. B 80, 1 (2009)