Fabrizio Cossu^1,2*, Jùlio Alves Do Nascimento², Stuart A. Cavill², Igor Di Marco^3,4*, Vlado K. Lazarov², Heung-Sik Kim^1*

1 Department of Physics and Institute of Quantum Convergence and Technology, Kangwon National University, Chuncheon 24341, Korea

2 School of Physics, Engineering and Technology, University of York, Heslington, York YO10 5DD, England, United Kingdom

3 Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Toruń, Poland

4 Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden

* Corresponding authors emails: fabrizio.cossu@york.ac.uk, igor.dimarco@physics.uu.se, heungsikim@kangwon.ac.kr

DOI10.24435/materialscloud:4f-j1 [version v1]

Publication date: May 23, 2024

How to cite this record

Fabrizio Cossu, Jùlio Alves Do Nascimento, Stuart A. Cavill, Igor Di Marco, Vlado K. Lazarov, Heung-Sik Kim, Emergent half-metal with mixed structural order in (111)-oriented (LaMnO₃)₂ₙ|(SrMnO₃)ₙ superlattices, Materials Cloud Archive 2024.78 (2024), https://doi.org/10.24435/materialscloud:4f-j1

Description

Using first-principles techniques, we study the structural, magnetic, and electronic properties of (111)-oriented (LaMnO₃)₂ₙ|(SrMnO₃)ₙ superlattices of varying thickness (n=2,4,6). We find that the properties of the thinnest superlattice (n=2) are similar to the celebrated half-metallic ferromagnetic alloy La_2/3Sr_1/3⁢MnO₃, with quenched Jahn-Teller distortions. At intermediate thickness (n=4), the a⁻a⁻a⁻ tilting pattern transitions to the a⁻a⁻c⁺ tilting pattern, driven by the lattice degrees of freedom in the LaMnO₃ region. The emergence of the Jahn-Teller modes and the spatial extent needed for their development play a key role in this structural transition. For the largest thickness considered (n=6), we unveil an emergent separation of Jahn-Teller and volume-breathing orders in the ground-state structure with the a⁻a⁻c⁺ tilting pattern, whereas it vanishes in the antiferromagnetic configurations. The ground state of all superlattices is half-metallic ferromagnetic, not affected by the underlying series of structural transitions. Overall, these results outline a thickness-induced crossover between the physical properties of bulk La_2/3Sr_1/3⁢MnO₃ and bulk LaMnO₃. The dataset includes the fully relaxed atomic positions of the most favorable tilting patterns, as well as the main output files of the electronic structure calculations. Selected files for the density of states are also included.

Materials Cloud sections using this data

Files

File name	Size	Description
archive.zip MD5md5:15b92b8b53019014a748757c65c13341	60.9 MiB	DFT data for (111)-oriented (LaMnO₃)₂ₙ|(SrMnO₃)ₙ superlattices, n=2,4,6

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External references

Keywords

H2020 DFT DFT+U Oxide heterostructures Electronic properties Magnetic properties