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Commensurately modulated structure of 4Hb-TaSe₂ determined by x-ray crystal-structure refinement

Title data

Lüdecke, Jens ; van Smaalen, Sander ; Spijkerman, Albert ; de Boer, Jan L. ; Wiegers, Gerrit A.:
Commensurately modulated structure of 4Hb-TaSe₂ determined by x-ray crystal-structure refinement.
In: Physical Review B. Vol. 59 (1999) . - pp. 6063-6071.
ISSN 0163-1829
DOI: https://doi.org/10.1103/PhysRevB.59.6063

Abstract in another language

The (13√a×13√a×c) superstructure of 4Hb-TaSe₂ at room temperature has been determined by x-ray crystal-structure refinement using (3+2)-dimensional superspace. The resulting modulation has its largest amplitudes for a longitudinal displacement of the Ta atoms in the octahedrally coordinated (T) layers, thus leading to a superstructure of hexagram-shaped clusters containing thirteen Ta atoms each. The atoms in the corresponding planes of Se atoms show a transversal modulation, which can be interpreted as the relaxation of these layers to the modulation of the Ta layers. Forming a similar pattern, modulations were found of the atoms in the layers with Ta in trigonal prismatic coordination (H layers), with amplitudes of about 1/10 of the sizes of the modulations in the T layers. These results confirm the presence of a charge-density wave in the T layers, while the modulations of the H layer can be assigned to elastic coupling between the two types of layers. The observation of nonzero displacements of the atoms of the H layers provides an interpretation for recent observations by scanning tunneling microscope (STM): the superstructure features observed by STM on the H layers is a direct consequence of the atomic displacements in this layer.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography > Chair Crystallography - Univ.-Prof. Dr. Sander van Smaalen
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 10 Jun 2016 07:40
Last Modified: 10 Jun 2016 07:40
URI: https://eref.uni-bayreuth.de/id/eprint/32636