Ab Initio Modeling of the Local Violation of a Peierls Transition at the Sb(111) Surface

Bozhko, S. I.; Ksenz, A.S.; Ionov, A. N.; Chekmazov, Sergey V.; Levchenko, E. A.

doi:10.1134/s0021364018120056

Cited by 2 publications

(3 citation statements)

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“…In the center of this defect region the interplanar distance is 1.83 Å (grey dashed horizontal line in Fig. 3 a), which is very close to the lattice parameter of the metallic cubic phase of Sb 7 , 30 – 32 . We note that the Peierls-like alteration of the interplanar distance is diminished in the defect region, but persists elsewhere.…”

Section: Resultssupporting

confidence: 53%

“…Doubling of the translational period along the [111] direction in Bi and Sb results in bilayers wherein the two (111) planes of the bilayer are covalently bonded, while consecutive bilayers are bonded via van der Waals. The energy gain of the Peierls transition is a consequence of covalent bond creation 7 . The surface represents a violation of the Peierls condition.…”

Section: Introductionmentioning

confidence: 99%

“…It is important to note that the surface with dangling covalent bonds may not exist due energy considerations, as cleaving van der Waals bonds is well established to be favourable 7 . Furthermore, the possibility and implications of structural relaxation of the surface containing covalent dangling bonds upon cleavage, has not been examined, to the best of our knowledge.…”

Section: Introductionmentioning

confidence: 99%

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The topological soliton in Peierls semimetal Sb

Chekmazov,

Ksenz,

Ionov

et al. 2024

Sci Rep

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Sb is a three-dimensional Peierls insulator. The Peierls instability gives rise to doubling of the translational period along the [111] direction and alternating van der Waals and covalent bonding between (111) atomic planes. At the (111) surface of Sb, the Peierls condition is violated, which in theory can give rise to properties differing from the bulk. The atomic and electronic structure of the (111) surface of Sb have been simulated by density functional theory calculations. We have considered the two possible (111) surfaces, containing van der Waals dangling bonds or containing covalent dangling bonds. In the models, the surfaces are infinite and the structure is defect free. Structural optimization of the model containing covalent dangling bonds results in strong deformation, which is well described by a topological soliton within the Su–Schrieffer–Heeger model centered about 25 Å below the surface. The electronic states associated with the soliton see an increase in the density of states (DOS) at the Fermi level by around an order of magnitude at the soliton center. Scanning tunneling microscopy and spectroscopy (STM/STS) measurements reveal two distinct surface regions, indicating that there are different surface regions cleaving van der Waals and covalent bonds. The DFT is in good agreement with the STM/STS experiments.

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Section: Resultssupporting

confidence: 53%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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