Study on the Electronic Structure of α-U2N3 by XPS and First Principles

Author:

Long, Zhong   Luo, Lizhu   Lu, Yong   Hu, Yin   Liu, Kezhao   Lai, Xinchun  

Journal:

Journal of Alloys and Compounds

Issue Date:

2016

Abstract(summary):

Highlights

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XPS spectra of α-U₂N₃ indicates that α-U₂N₃ has some metallic bonding character.

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First principles calculation was the first time carried out on α-U₂N₃.

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Experimental and theoretical results show the U 5f electrons of α-U₂N₃ are in localized state.

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Compared with UN, the covalent property of α-U₂N₃ is more evident.

Abstract

Film samples of α-U₂N₃ were prepared. The stoichiometry and crystal structure of the samples were identified to be α-U₂N₃ by AES and XRD separately. U 4f peaks in XPS spectra are obvious asymmetry, indicating that α-U₂N₃ has some metallic bonding character. The U 5f electrons are in localized state, which produces a strong and sharp peak near the Fermi level. The theoretical results from first principles calculations are in good agreement with the XPS data. Compared with UN, the valence charge of U atoms in α-U₂N₃ is higher, and the covalent property between U–N atoms is more evident. However, in XPS spectra no distinct shift of N 1s peaks is observed between the two nitrides.

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