Abstract
Cupric oxide CuO (tenorite) is examined computationally by employing the local density approximation (LDA) method including on-site Coulomb-interaction. The geometry of the antiferromagnetic (AF) unit cell was optimized to obtain a correctly equilibrated crystallographic structure. AF ordering and the band gap are found to be in agreement with the known experimental results. A study of different simple point and extended defects of the CuO is presented. An oxygen vacancy point defect was found to be energetically more favourable than a copper interstitial. These defects were found to suppress the magnetic moments of the nearby Cu atoms and cause the band gap to become diminished. A comparison of the different (001) and (100) twin boundary defects of CuO was also made. The lowest total energy was evaluated for the (001) twin boundary introduced, which shares copper atoms with the neighbouring components of the twins. It is indicated that copper enrichment at the twin boundary is possible.
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