DIRECT EVIDENCE OF O(P) HOLES IN LI-DOPED NIO FROM HARTREE-FOCK CALCULATIONS

Authors
MACKRODT WC HARRISON NM SAUNDERS VR ALLAN NL TOWLER MD
Citation
Wc. Mackrodt et al., DIRECT EVIDENCE OF O(P) HOLES IN LI-DOPED NIO FROM HARTREE-FOCK CALCULATIONS, Chemical physics letters, 250(1), 1996, pp. 66-70
Citations number
30
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
250
Issue
1
Year of publication
1996
Pages
66 - 70
Database
ISI
SICI code
0009-2614(1996)250:1<66:DEOOHI>2.0.ZU;2-X
Abstract
First-principles periodic Hartree-Fock calculations of the ground stat e electron distribution and empty oxygen p states in Li0.125Ni0.875O a nd Li0.25Ni0.75O an reported which provide direct evidence of oxygen p holes in Li-doped NiO. Calculated changes in the densities of empty o xygen p states are in good agreement with oxygen K-edge spectra. The e mpty states of the Li-doped materials provide a theoretical value of t he band gap in NiO which, unlike previous estimates, is reasonably clo se to the observed value of 3.7 eV.