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Electron momentum density in zinc oxide
Author(s) -
Kothari R. K.,
Sharma M.,
Joshi K. B.,
Sharma B. K.
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200844057
Subject(s) - linear combination of atomic orbitals , charge density , electron density , covalent bond , valence (chemistry) , crystallite , ionic bonding , chemistry , momentum (technical analysis) , zinc , valence electron , electron , atomic physics , materials science , density functional theory , molecular physics , physics , crystallography , computational chemistry , ion , nuclear physics , quantum mechanics , organic chemistry , finance , basis set , economics
The 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 Am 241 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)