We show atomic resolution elevated temperature scanning tunneling microscope images of the NiO (001) and (111) surfaces. When imaging the empty states structure of NiO, a fourfold symmetric hole state is observed around defects and step edges which influences the second nearest neighbor Ni ions. A similar effect is not observed on the (111) surface. We explain this difference in terms of the degree of covalent coupling that is involved in the bonding of these oxides. Modeling of the electronic structure through the local spin density approximation incorporating the Hubbard U is used to create charge density maps which show that there is a significant element of nonsphericity of charge distribution around the Ni ions in NiO, but that the distribution is spherical in
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May 1998
Papers from the 44th national symposium of the AVS
20-24 Oct 1997
San Jose, California (USA)
Research Article|
May 01 1998
Surface structure and bonding in the strongly correlated metal oxides NiO and
M. R. Castell;
M. R. Castell
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
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S. L. Dudarev;
S. L. Dudarev
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
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C. Muggelberg;
C. Muggelberg
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
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A. P. Sutton;
A. P. Sutton
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
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G. A. D. Briggs;
G. A. D. Briggs
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
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D. T. Goddard
D. T. Goddard
Research and Technology, BNFL, Springfields Works, Salwick, Preston, Lancashire PR4 OXJ, United Kingdom
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J. Vac. Sci. Technol. A 16, 1055–1058 (1998)
Article history
Received:
October 28 1997
Accepted:
November 24 1997
Citation
M. R. Castell, S. L. Dudarev, C. Muggelberg, A. P. Sutton, G. A. D. Briggs, D. T. Goddard; Surface structure and bonding in the strongly correlated metal oxides NiO and . J. Vac. Sci. Technol. A 1 May 1998; 16 (3): 1055–1058. https://doi.org/10.1116/1.581232
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