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The topological soliton in Peierls semimetal Sb. / Chekmazov, Sergey V.; Ksenz, Andrei S.; Ionov, Andrei M.; Mazilkin, Andrey A.; Smirnov, Anton A.; Pershina, Elena A.; Ryzhkin, Ivan A.; Vilkov, Oleg Yu.; Walls, Brian; Zhussupbekov, Kuanysh; Shvets, Igor V.; Bozhko, Sergey I.
в: Scientific Reports, Том 14, № 1, 2331, 28.01.2024.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - The topological soliton in Peierls semimetal Sb
AU - Chekmazov, Sergey V.
AU - Ksenz, Andrei S.
AU - Ionov, Andrei M.
AU - Mazilkin, Andrey A.
AU - Smirnov, Anton A.
AU - Pershina, Elena A.
AU - Ryzhkin, Ivan A.
AU - Vilkov, Oleg Yu.
AU - Walls, Brian
AU - Zhussupbekov, Kuanysh
AU - Shvets, Igor V.
AU - Bozhko, Sergey I.
PY - 2024/1/28
Y1 - 2024/1/28
N2 - 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.
AB - 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.
UR - https://www.mendeley.com/catalogue/e349ecc9-7be1-38a4-883a-c0f91520f751/
U2 - 10.1038/s41598-024-52411-x
DO - 10.1038/s41598-024-52411-x
M3 - Article
C2 - 38281983
VL - 14
JO - Scientific Reports
JF - Scientific Reports
SN - 2045-2322
IS - 1
M1 - 2331
ER -
ID: 116814530