Magnetic Structure and Hydrogen Positions in Undeuterated α-FeOOH Revealed by Neutron Diffraction and First-Principles Calculations

Q: What does this research mean for the field?

The magnetic structure and hydrogen positions in undeuterated α-FeOOH can be successfully determined using a combination of neutron diffraction and first-principles calculations. Novelty: ClaimNovelty.NOVEL_FINDING. Consensus alignment: ConsensusAlignment.NEUTRAL.

Yusuke Nambu

doi:10.5940/jcrsj.68.135

August 31, 2026Nihon Kessho GakkaishiOpen Access

Magnetic Structure and Hydrogen Positions in Undeuterated α-FeOOH Revealed by Neutron Diffraction and First-Principles Calculations

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Key Points

Determine the precise magnetic structure and light hydrogen coordinates in natural, undeuterated goethite (α-FeOOH).
Measured crystal and magnetic diffraction patterns of undeuterated α-FeOOH using neutron scattering.
Performed density functional first-principles calculations to model hydrogen positions and magnetic exchange interactions.
Resolved the exact crystallographic positions of light hydrogen atoms in α-FeOOH without requiring deuterium substitution.
Established the directional magnetic alignment of iron spins in the orthorhombic oxyhydroxide lattice using combined experimental and theoretical modeling.

Implication

Neutron scattering analysis reveals magnetic ordering and hydrogen positions in undeuterated α-FeOOH, highlighting atomic-scale structural precision.

Abstract

最近の研究動向中性子回折と第一原理計算で見る α-FeOOH の磁気構造と軽水素位置京都大学複合原子力科学研究所南部雄亮 Yusuke NAMBU: Magnetic Structure and Hydrogen Positions in Undeuterated α-FeOOH Revealed by Neutron Diffraction and First-Principles Calculations

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Cite This Study

Yusuke Nambu (2026) studied this question.

synapsesocial.com/papers/6a993576636c6408cfa7db4a https://doi.org/10.5940/jcrsj.68.135

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Magnetic Structure and Hydrogen Positions in Undeuterated α-FeOOH Revealed by Neutron Diffraction and First-Principles Calculations

Key Points

Implication

Abstract

Discussion

Cite This Study

Magnetic Structure and Hydrogen Positions in Undeuterated α-FeOOH Revealed by Neutron Diffraction and First-Principles Calculations

Key Points

Implication

Abstract

Discussion

Cite This Study

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