Kunihiko Yamauchi^1*, 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), https://doi.org/10.24435/materialscloud:4w-qm

Description

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 e_g orbital state splitting and opens the band gap.

Materials Cloud sections using this data

Files

File name	Size	Description
vasp_structure.zip MD5md5:2887419d9c2b9f44d542ae4e23412ede	5.7 MiB	Atomic structures of hydrogen-doped SmNiO3 in VASP structural format (*.vasp)
vasp_input.zip MD5md5:8b2fca44fb9096b94f26bf717a61fb1f	1.3 KiB	VASP input files (INCAR and KPOINTS)
vasp_output.zip MD5md5:5840e45d3d078e63894b9b8a67a2921e	17.2 KiB	Calculated total energy (eV)
vasp_hse_wan.zip MD5md5:8c3f4bd5a01801f1605c399c3b07a5e1	1.2 MiB	VASP input/output files for HSE calculation for 4H structure with Wannier interpolation by using Wannier90 code
README.txt MD5md5:f3ed21b47dbafb4ea1b8259f71d7312e	1.7 KiB	Read me

License

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External references

Keywords

SmNiO3 DFT hydrogen doping