Affiliation:
1. Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
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 5 f electrons. The electronic structure transition is examined from four perspectives: magnetization, band structure, density of states, and 5 f electron energy. On the basis of the density of states of 5 f electrons, we propose an order parameter, namely, the 5 f electron energy, to quantify the electronic structure transition under pressure. Analogously to the isostructural transition in 3 d 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.
Funder
National Key Research and Development Program of China
National Natural Science Foundation of China
Subject
Electrical and Electronic Engineering,Nuclear Energy and Engineering,Nuclear and High Energy Physics,Atomic and Molecular Physics, and Optics
Cited by
4 articles.
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