Self-interaction-corrected local-density-functional calculations show that rocksalt-structure CuO spontaneously becomes insulating and magnetically ordered by tetragonal Jahn-Teller distortion of Cu-centered octahedra. The equilibrium structure is axially expanded by 9%, has a charge-transfer gap of 1.1 eV, and antiferromagnetic ordering-II with a d_x²-y² spin-polarized hole and a Ne\'el temperature of 530 K within the anisotropic Ising model.
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Peralta et al. (2009) studied this question.
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