Juefei Wu, Wang Yue-Chao, Yu Liu, Bo Sun, Yanhong Zhao, Jiawei Xian, Xingyu Gao, Haifeng Liu, Haifeng Song. First-principles study on the electronic structure transition of β-UH3 under high pressure[J]. Matter and Radiation at Extremes, 2022, 7(5): 058402
- Matter and Radiation at Extremes
- Vol. 7, Issue 5, 058402 (2022)
Fig. 1. (a) and (b) Magnetic structures of the FM and AFM states, respectively, with the red and blue arrows denoting the magnetic axes. (c) Energy–volume relations of the FM, AFM, and PM states. The inset shows U eff as determined by the LSCC approach under different pressures. (d) Pressure–volume relations of FM and AFM states.
Fig. 2. Electron magnetization per uranium atom as a function of pressure for β -UH3.
Fig. 3. Band structures of β -UH3 under different pressures.
Fig. 4. (a) DOS of β -UH3 under different pressures relative to the Fermi energy. (b) and (c) Total f -electron DOS at 75 and 5 GPa, respectively.
Fig. 5. 5f electron energy of occupied states under different pressures.
Fig. 6. Charge density difference of β -UH3 relative to E1 state on the (200) plane at 21 GPa.
Set citation alerts for the article
Please enter your email address
© Copyright 2018-2021 | Chinese Laser Press. All Rights Reserved 沪ICP备15018463号-20