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.