Abstract
AbstractThe electron momentum density distribution in zinc oxide is reported. The momentum density distribution is determined experimentally through Compton profile measurement on polycrystalline ZnO by employing an annular 5Ci Am241 Compton spectrometer. Theoretical comparison is done through LCAO calculations under the hybrid scheme using CRYSTAL code. The calculated Compton profile is found to be in good agreement with the measurement. On the basis of equal‐valence‐electron‐density (EVED) profiles, partial covalent character of bonding is observed in ZnO. ZnO is found to be more ionic than the ZnS and ZnSe. The charge transfer mediated by p–d hybridization is predicted to be responsible for the partial covalent nature. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Published Version
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