Jahn-Teller stabilization of magnetic and orbital ordering in rocksalt CuO

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 ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ spin-polarized hole and a Ne\'el temperature of 530 K within the anisotropic Ising model.