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Hydrogen-induced insulating state accompanied by inter-layer charge ordering in SmNiO₃

Kunihiko Yamauchi1*, Ikutaro Hamada1

1 Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

* Corresponding authors emails: yamauchi.kunihiko.es@osaka-u.ac.jp
DOI10.24435/materialscloud:4w-qm [version v1]

Publication date: May 30, 2023

How to cite this record

Kunihiko Yamauchi, Ikutaro Hamada, Hydrogen-induced insulating state accompanied by inter-layer charge ordering in SmNiO₃, Materials Cloud Archive 2023.83 (2023), doi: 10.24435/materialscloud:4w-qm.


The effect of hydrogen doping on the crystal structure and the electronic state in SmNiO₃ is investigated by means of density-functional theory with a combinatorial structure-generation approach. While 100% of hydrogen doping per Ni atom has been supposed to be responsible for the experimentally observed insulating phase, we found that 50% of hydrogen doping results in an outstandingly stable atomic structure showing the insulating property. The stable crystal structure shows the peculiar layered pattern of charge disproportionation of Ni²⁺ and Ni³⁺ valences together with the strong Jahn-Teller distortion that causes the eg orbital state splitting and opens the band gap.

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File name Size Description
5.7 MiB Atomic structures of hydrogen-doped SmNiO3 in VASP structural format (*.vasp)
1.3 KiB VASP input files (INCAR and KPOINTS)
17.2 KiB Calculated total energy (eV)
1.2 MiB VASP input/output files for HSE calculation for 4H structure with Wannier interpolation by using Wannier90 code
1.7 KiB Read me


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External references

K. Yamauchi and I. Hamada, arXiv:2210.07656 [cond-mat.str-el]; submitted for publication. doi:https://doi.org/10.48550/arXiv.2210.07656


SmNiO3 DFT hydrogen doping

Version history:

2023.83 (version v1) [This version] May 30, 2023 DOI10.24435/materialscloud:4w-qm