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First Principles St...
First Principles Study on the Geometric and Electronic Structures of the FeO/Pt(111) Surface
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- Zhang, Wenhua (author)
- KTH,Teoretisk kemi
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- Li, Zhenyu (author)
- KTH,Teoretisk kemi
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- Luo, Yi (author)
- KTH,Teoretisk kemi
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Yang, Jinlong (author)
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(creator_code:org_t)
- 2009-04-21
- 2009
- English.
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In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 113:19, s. 8302-8305
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- The geometric, electronic, and magnetic properties of the FeO monolayer on a Pt(111) surface are investigated by first principles calculations. Generally, antiferromagnetic (AFM) structures are more stable than that of the ferromagnetic one. On the basis of a specific AFM structure, the long puzzling scanning tunneling microscopy (STM) experimental observations can be well explained. In this AFM model, the Fe-O layer distance at the fee region is larger than the hcp region, in contrast to previous theoretical results. The STM images at the field-emission regime are explained by local surface potential.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- initio molecular-dynamics
- scanning-tunneling-microscopy
- augmented-wave method
- ultrathin films
- nickel-oxide
- monolayer
- pt(111)
- transition
- nial(110)
- mechanism
- Chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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