Magnetic vs. nonmagnetic polymorphs of RuBr_3 under pressure
arxiv(2024)
摘要
Pressure evolution of the crystal structure and magnetism of the honeycomb
α-RuBr_3 is studied using high-pressure x-ray diffraction,
magnetometry, and density-functional band-structure calculations. Hydrostatic
compression transforms antiferromagnetic α-RuBr_3 (R3̅) into
paramagnetic α'-RuBr_3 (P1̅) where short Ru-Ru bonds cause
magnetism collapse above 1.3 GPa at 0 K and 2.5 GPa at 295 K. Below this
critical pressure, the Néel temperature of α-RuBr_3 increases with
the slope of 1.8 K/GPa. Pressure tunes α-RuBr_3 away from the Kitaev
limit, whereas increased third-neighbor in-plane coupling and interlayer
coupling lead to a further stabilization of the collinear zigzag state. Both
α- and α'-RuBr_3 are metastable at ambient pressure, but their
transformation into the thermodynamically stable β-polymorph is
kinetically hindered at room temperature.
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