Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 19, Pages 8302-8305Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp810751j
Keywords
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Funding
- National Natural Science Foundation of China [50721091, 20533030, 50731160010]
- National Key Basic Research Program [2006CB922004]
- USTC-HP HPC
- SCCAS
- Shanghai Supercomputer Center
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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.
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