CoO under pressure from first principles Original Research Article

Density functional theory and the generalized gradient approximation with correction for Hubbard energy was used to study the behavior of cobaltous oxide (CoO) under pressure. CoO undergoes an insulator–metal transition which is accompanied by a magnetic collapse. The antiferromagnetic phase of CoO transforms to nonmagnetic phase with the 6–7% reduction in the fractional volume. The magnetic collapse and the energy band gap closure are driven by the lost of correlation which results from the delocalization of 3d electrons. Delocalization process is due to the band broadening with compression. The Hubbard energy influences the transitions pressure. The lower Hubbard terms result in the lower values of transition pressure. The evolution of magnetic moment, energy band gap, and the bandwidth versus increasing pressure is analyzed. The results of calculations are compared to the existing theoretical and experimental data.