First-principles study on the electronic structure transition of <i>β</i>-UH<sub>3</sub> under high pressure

Wu Juefei; Yue-Chao Wang; Liu Yu; Sun Bo; Zhao Yanhong; Xian Jiawei; Gao Xingyu; Liu Haifeng; Song Haifeng

doi:10.1063/5.0091969

Volume 7 Issue 5

Sep. 2022

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Wu Juefei, Yue-Chao Wang, Liu Yu, Sun Bo, Zhao Yanhong, Xian Jiawei, Gao Xingyu, Liu Haifeng, Song Haifeng. First-principles study on the electronic structure transition of β-UH3 under high pressure[J]. Matter and Radiation at Extremes, 2022, 7(5): 058402. doi: 10.1063/5.0091969

Citation:

Wu Juefei, Yue-Chao Wang, Liu Yu, Sun Bo, Zhao Yanhong, Xian Jiawei, Gao Xingyu, Liu Haifeng, Song Haifeng. First-principles study on the electronic structure transition of β-UH₃ under high pressure[J]. Matter and Radiation at Extremes, 2022, 7(5): 058402. doi: 10.1063/5.0091969

Citation:

Wu Juefei, Yue-Chao Wang, Liu Yu, Sun Bo, Zhao Yanhong, Xian Jiawei, Gao Xingyu, Liu Haifeng, Song Haifeng. First-principles study on the electronic structure transition of β-UH₃ under high pressure[J]. Matter and Radiation at Extremes, 2022, 7(5): 058402. doi: 10.1063/5.0091969

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First-principles study on the electronic structure transition of β-UH₃ under high pressure

doi: 10.1063/5.0091969

Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

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Corresponding author: a)Authors to whom correspondence should be addressed: gao_xingyu@iapcm.ac.cn and song_haifeng@iapcm.ac.cn; a)Authors to whom correspondence should be addressed: gao_xingyu@iapcm.ac.cn and song_haifeng@iapcm.ac.cn
Received Date: 2022-03-19
Accepted Date: 2022-06-21

Available Online: 2022-09-01

Publish Date: 2022-09-01

Abstract

Abstract

We investigate the electronic properties of stable β-UH₃ under high pressure up to 75 GPa within the first-principles DFT + U formalism with pressure-dependent U in a self-consistent calculation, and we find an electronic structure transition at about 20 GPa due to the quantum process of localization and itinerancy for partially filled uranium 5f electrons. The electronic structure transition is examined from four perspectives: magnetization, band structure, density of states, and 5f electron energy. On the basis of the density of states of 5f electrons, we propose an order parameter, namely, the 5f electron energy, to quantify the electronic structure transition under pressure. Analogously to the isostructural transition in 3d systems, β-UH₃ retains its magnetic order after the electronic structure transition; however, this is not accompanied by volume collapse at the transition point. Our calculation is helpful for understanding the electronic properties of β-UH₃ under high pressure.

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References(40)

References

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