naa a22 4500 510803253 CHVBK 20180411083405.0 cr unu---uuuuu 180411e20131201xx s 000 0 eng 10.1007/s11664-013-2766-x doi (NATIONALLICENCE)springer-10.1007/s11664-013-2766-x Electronic Properties of ZnO: Band Structure and Directional Compton Profiles [Elektronische Daten] [G. Sharma, M. Mishra, M. Dhaka, R. Kothari, K. Joshi, B. Sharma] The electronic band structure and directional Compton profiles (DCPs) of ZnO are studied in this work. Calculations are performed considering a set of three schemes based on density functional theory (DFT), the Hartree-Fock (HF) method, and a hybrid scheme. All band structures predict direct bandgaps. The best agreement with experiment is, however, shown by the hybrid scheme. The three schemes are also applied to compute DCPs along [100], [110], and [001] directions. These are compared with measurements made on single crystals of ZnO employing a 59.54 keV gamma-ray Compton spectrometer. Calculations overestimate the momentum density in the low-momentum region while underestimate the anisotropies. Positions of extremes in anisotropies deduced from calculations are well reproduced by the measured anisotropies in some cases. Within the experimental limits, the DCPs from the HF method are in better agreement with the measurements compared with DFT. TMS, 2013 Oxides nationallicence semiconductors nationallicence ZnO nationallicence abinitio calculations nationallicence electronic structure nationallicence Compton profile nationallicence Sharma G. Department of Pure & Applied Physics, University of Kota, 324010, Kota, India aut Mishra M. Department of Physics, University of Rajasthan, 302005, Jaipur, India aut Dhaka M. Department of Physics, M.L. Sukhadia University, 313001, Udaipur, India aut Kothari R. Department of Physics, University of Rajasthan, 302005, Jaipur, India aut Joshi K. Department of Physics, M.L. Sukhadia University, 313001, Udaipur, India aut Sharma B. Department of Physics, University of Rajasthan, 302005, Jaipur, India aut Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/12(2013-12-01), 3429-3437 0361-5235 42:12<3429 2013 42 11664 https://doi.org/10.1007/s11664-013-2766-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11664-013-2766-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Sharma G. Department of Pure & Applied Physics, University of Kota, 324010, Kota, India aut NATIONALLICENCE 700 1- Mishra M. Department of Physics, University of Rajasthan, 302005, Jaipur, India aut NATIONALLICENCE 700 1- Dhaka M. Department of Physics, M.L. Sukhadia University, 313001, Udaipur, India aut NATIONALLICENCE 700 1- Kothari R. Department of Physics, University of Rajasthan, 302005, Jaipur, India aut NATIONALLICENCE 700 1- Joshi K. Department of Physics, M.L. Sukhadia University, 313001, Udaipur, India aut NATIONALLICENCE 700 1- Sharma B. Department of Physics, University of Rajasthan, 302005, Jaipur, India aut NATIONALLICENCE 773 0- Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/12(2013-12-01), 3429-3437 0361-5235 42:12<3429 2013 42 11664 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer