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Electronic and magnetic properties of iron hydride under pressure: an experimental and computational study using x-ray absorption spectroscopy and x-ray magnetic circular dichroism at the Fe K edge

The application of a 3.5 GPa pressure on Fe in a H2 environment leads to the formation of iron hydride FeH. Using a combination of high pressure x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) at the Fe K edge, we have investigated the modification of electronic and...

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Bibliographic Details
Main Author: Bouldi, Nadejda (Author)
Format: Article (Journal)
Language:English
Published: 31 August 2018
In: Physical review
Year: 2018, Volume: 98, Issue: 6
ISSN:2469-9969
DOI:10.1103/PhysRevB.98.064430
Online Access:Verlag, Volltext: https://doi.org/10.1103/PhysRevB.98.064430
Verlag, Volltext: https://link.aps.org/doi/10.1103/PhysRevB.98.064430
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Author Notes:Nadejda Bouldi, Philippe Sainctavit, Amélie Juhin, Lucie Nataf, and François Baudelet
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Summary:The application of a 3.5 GPa pressure on Fe in a H2 environment leads to the formation of iron hydride FeH. Using a combination of high pressure x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) at the Fe K edge, we have investigated the modification of electronic and magnetic properties induced (i) by the transition from bcc-Fe to dhcp (double hexagonal)-FeH under pressure and (ii) by the compression of FeH up to 28 GPa. XAS and XMCD spectra under pressure have been computed in bcc-Fe and dhcp-FeH within a monoelectronic framework. Our approach is based on a semirelativistic density-functional theory (DFT) calculation of the electron density in the presence of a core hole using plane waves and pseudopotentials. Our method has been successful to reproduce the experimental spectra and to interpret the magnetic and electronic structure of FeH. In addition, we have identified a transition around 28 GPa, which is a purely magnetic transition from a ferromagnetic state to a paramagnetic state.
Item Description:Gesehen am 04.07.2019
Physical Description:Online Resource
ISSN:2469-9969
DOI:10.1103/PhysRevB.98.064430

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