Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: A study
Abstract
In this work, we studied how the surface reconstruction and passivation influence the antiferromagnetic and electronic structures of NiO(111) surface using first-principles electronic structure calculations. These features lead to a surprisingly wide variety of different surface electronic structures, and some surfaces are even metallic. Different reconstructions and surface passivation were also found to qualitatively alter the charge-transfer band gap type of bulk NiO. At the same time, the antiferromagnetic character of bulk NiO in the 111 direction is retained even near the surface, and the magnetic moment quickly converges to the bulk value within a few surface layers.
- Authors:
-
- Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Solar Fuels (UNC EFRC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1387467
- Alternate Identifier(s):
- OSTI ID: 1183786
- Grant/Contract Number:
- SC0001011
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 23; Related Information: UNC partners with University of North Carolina (lead); Duke University; University of Florida; Georgia Institute of Technology; University; North Carolina Central University; Research Triangle Institute; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; catalysis (homogeneous); catalysis (heterogeneous); solar (photovoltaic); solar (fuels); photosynthesis (natural and artificial); hydrogen and fuel cells; electrodes - solar; charge transport; materials and chemistry by design; synthesis (novel materials); synthesis (self-assembly)
Citation Formats
Li, Lesheng, and Kanai, Yosuke. Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: A DFT+U study. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.235304.
Li, Lesheng, & Kanai, Yosuke. Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: A DFT+U study. United States. https://doi.org/10.1103/PhysRevB.91.235304
Li, Lesheng, and Kanai, Yosuke. Wed .
"Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: A DFT+U study". United States. https://doi.org/10.1103/PhysRevB.91.235304. https://www.osti.gov/servlets/purl/1387467.
@article{osti_1387467,
title = {Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: A DFT+U study},
author = {Li, Lesheng and Kanai, Yosuke},
abstractNote = {In this work, we studied how the surface reconstruction and passivation influence the antiferromagnetic and electronic structures of NiO(111) surface using first-principles electronic structure calculations. These features lead to a surprisingly wide variety of different surface electronic structures, and some surfaces are even metallic. Different reconstructions and surface passivation were also found to qualitatively alter the charge-transfer band gap type of bulk NiO. At the same time, the antiferromagnetic character of bulk NiO in the 111 direction is retained even near the surface, and the magnetic moment quickly converges to the bulk value within a few surface layers.},
doi = {10.1103/PhysRevB.91.235304},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 23,
volume = 91,
place = {United States},
year = {Wed Jun 03 00:00:00 EDT 2015},
month = {Wed Jun 03 00:00:00 EDT 2015}
}
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