Instability of one-dimensional dangling-bond wires on H-passivated C(001), Si(001), and Ge(001) surfaces

• Published in: Surface science Vol. 605; no. 7; pp. L13 - L15
• Main Authors: Lee, Jun-Ho, Cho, Jun-Hyung
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 01.04.2011; Elsevier
• Subjects: Antiferromagnetism; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Density functional calculations; Exact sciences and technology; Instability; Lattices; Mathematical analysis; Noise levels; Order disorder; Physics; Spin coupling; Stability; Surface electronic phenomena; Wire; Surface electronic phenomena; Density functional calculations; Antiferromagnetism; Lattice distortion; Ground states; Strong interactions; Strong coupling; Electron-electron interactions; Dangling bonds; Wires; Density functional method; Germanium; Silicon; Peierls instability; One-dimensional systems
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2011.01.011

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 2 p, 3 p, and 4 p DB orbitals. ► One-dimensional dangling-bond wires fabricated on C(001), Si(001), and Ge(001) surfaces. ► Peierls instability or spin ordering in one-dimensional wires. ► The C wire has an antiferromagnetic spin ordering. ► The Ge wire has a Peierls-like lattice distortion.