Abstract
The high-pressure (HP) properties of TlFeSe2 are investigated based on the first-principles calculations combined with structure-searching method. The low-pressure C2/m phase will transform into the orthorhombic Pnma phase at 2 GPa, with 8% volume collapse, the insulator–metal transition and the bicollinear antiferromagnetic-to-nonmagnetic spin-crossover. At pressure higher than 8 GPa, the HP C2/m phase will become the ground state. Both Pnma phase and HP C2/m phase are constituted by one-dimensional chains of edge-sharing FeSe5 tetragonal pyramids. Pressuring decrease the Se–Se bond length giving rise to the transition from [Se2]3− to [Se2]2−. Negative charge transfer causes the Fe2+ with ∼2 μ B magnetic moment at ambient pressure and the nonmagnetic Fe1.5+ at higher pressure. The Fermi surfaces of HP phases are also discussed.
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