1305.6283 (C. E. Ekuma et al.)

Electronic Structure and Spectra of CuO    [PDF]

C. E. Ekuma, V. I. Anisimov, J. Moreno, M. Jarrell

We report the electronic structure of monoclinic CuO as obtained from first principles calculations by DFT + U method. In contrast to standard DFT calculations taking into account electronic correlations in DFT + U gave antiferromagnetic insulator with energy gap and magnetic moment values found to be in good agreement with experimental data. The electronic states around Fermi level are formed by partially filled Cu 3$d_{x^2-y^2}$ orbitals with significant admixture of O 2$p$ states. Theoretical spectra were calculated using DFT + U electronic structure and their comparison with experimental PES and optical spectra show very good agreement.

View original: http://arxiv.org/abs/1305.6283