Abstract
We have performed detailed structural, electronic and magnetic properties of high - TC multiferroic CuO using first principles density functional theory. The total energy results revealed that AFM is the most stable magnetic ground state of CuO. The DOS and electronic band structure calculations show that in the absence of on-site Coulomb interaction (U), AFM structure of CuO heads to a metallic state. However, upon incorporating U in the calculations, a band gap of 1.2 eV is recovered. Furthermore, the Born effective charges calculated on Cu does not show any anomalous character.This suggests that the polarization seen in CuO could be attributed to the spin induced AFM ordering effect.
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