Instability of one-dimensional dangling-bond wires on H-passivated C(001), Si(001), and Ge(001) surfaces
- Title
- Instability of one-dimensional dangling-bond wires on H-passivated C(001), Si(001), and Ge(001) surfaces
- Author
- 조준형
- Keywords
- Density functional calculations; Surface electronic phenomena
- Issue Date
- 2011-01
- Publisher
- ELSEVIER SCIENCE BV
- Citation
- SURFACE SCIENCE, Page. -
- Abstract
- We investigate the instability of one-dimensional dangling-bond (DB) wires fabricated on the H-terminated C (001), Si(001), and Ge(001) surfaces by using density-functional theory calculations. The three DB wires are found to show drastically different couplings between charge, spin, and lattice degrees of freedom. resulting in an insulating ground state. The C DB wire has an antiferromagnetic spin coupling between unpaired DB electrons, caused by strong electron-electron interactions, whereas the Ge DB wire has a strong charge-lattice coupling, yielding a Peierls-like lattice distortion. For the Si DB wire, the antiferromagnetic spin ordering and the Peierls instability are highly competing with each other. The physical origin of such disparate features in the three DB wires can be traced to the different degree of localization of 2p, 3p. and 4p DB orbitals.
- URI
- http://www.sciencedirect.com/science/article/pii/S0039602811000148
- ISSN
- 0039-6028
- DOI
- 10.1016/j.susc.2011.01.011
- Appears in Collections:
- COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > PHYSICS(물리학과) > Articles
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