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 Neel temperature of 530 K within the anisotropic Ising model.
Jahn-Teller stabilization of magnetic and orbital ordering in rocksalt CuO
FILIPPETTI, ALESSIO;FIORENTINI, VINCENZO
2009-01-01
Abstract
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 Neel temperature of 530 K within the anisotropic Ising model.
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