Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides
نویسندگان
چکیده
Andrew J. Logsdail,1,* David O. Scanlon,1,2 C. Richard A. Catlow,1 and Alexey A. Sokol1,† 1University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon St., London WC1H 0AJ, United Kingdom 2Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, United Kingdom (Received 13 November 2013; revised manuscript received 26 August 2014; published 6 October 2014)
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