Antiferromagnetic ordering of dangling-bond electrons at the stepped Si(001) surfaceopen access
- Authors
- Lee, Jun-Ho; Kim, Sun-Woo; Cho, Jun-Hyung
- Issue Date
- Mar-2013
- Publisher
- AMER INST PHYSICS
- Citation
- JOURNAL OF CHEMICAL PHYSICS, v.138, no.10, pp.1 - 5
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF CHEMICAL PHYSICS
- Volume
- 138
- Number
- 10
- Start Page
- 1
- End Page
- 5
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/143758
- DOI
- 10.1063/1.4794162
- ISSN
- 0021-9606
- Abstract
- Using first-principles density-functional calculations, we explore the possibility of magnetic order at the rebonded D-B step of the Si(001) surface. The rebonded D-B step containing threefold coordinated Si atoms can be treated as a one-dimensional dangling-bond (DB) wire along the step edge. We find that Si atoms composing the step edge are displaced up and down alternatively due to Jahn-Teller-like distortion, but, if Si dimers on the terrace are passivated by H atoms, the antiferromagnetic (AFM) order can be stabilized at the step edge with a suppression of Jahn-Teller-like distortion. We also find that the energy preference of AFM order over Jahn-Teller-like distortion is enhanced in an oscillatory way as the length of DB wires decreases, showing the so-called quantum size effects.
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