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Title: Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: A DFT + U 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:
 [1];  [1]
  1. 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) (SC-22)
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. doi: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. doi: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 = {2015},
month = {6}
}

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Cited by: 4 works
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