TY - JOUR
T1 - Jahn-Teller stabilization of magnetic and orbital ordering in rocksalt CuO
AU - Peralta, Giovanni
AU - Puggioni, Danilo
AU - Filippetti, Alessio
AU - Fiorentini, Vincenzo
PY - 2009/10/20
Y1 - 2009/10/20
N2 - 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 Neél temperature of 530 K within the anisotropic Ising model.
AB - 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 Neél temperature of 530 K within the anisotropic Ising model.
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U2 - 10.1103/PhysRevB.80.140408
DO - 10.1103/PhysRevB.80.140408
M3 - Article
AN - SCOPUS:71249116919
SN - 1098-0121
VL - 80
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 14
M1 - 140408
ER -