Trimer Bonding States on the Surface of Transition-metal Dichalcogenide TaTe2

Chen Chen; Heung-Sik Kim; Alemayehu S. Admasu; Sang-Wook Cheong; Kristjan Haule; David Vanderbilt; Weida Wu

doi:10.1103/PhysRevB.98.195423

Trimer Bonding States on the Surface of Transition-metal Dichalcogenide TaTe2

Materials Science 2018-11-21 v2

Authors: Chen Chen , Heung-Sik Kim , Alemayehu S. Admasu , Sang-Wook Cheong , Kristjan Haule , David Vanderbilt , Weida Wu

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Abstract

We report a comprehensive study on the surface structural and electronic properties of TaTe2 at room temperature. The surface structure was investigated using both low energy electron diffraction intensity versus voltage and density functional theory calculations. The relaxed structures obtained from the two methods are in good agreement, which is very similar to the bulk, maintaining double zigzag trimer chains. The calculated density of states indicates that such structure originates from the trimer bonding states of the Ta dxz and dxy orbitals. This work will further provide new insights towards the understanding of the charge density wave phase transition in TaTe2 at low temperature.

Keywords

TaTe2 surface structure trimer bonding states density functional theory low energy electron diffraction charge density wave transition-metal dichalcogenide

Cite

@article{arxiv.1807.02597,
  title  = {Trimer Bonding States on the Surface of Transition-metal Dichalcogenide TaTe2},
  author = {Chen Chen and Heung-Sik Kim and Alemayehu S. Admasu and Sang-Wook Cheong and Kristjan Haule and David Vanderbilt and Weida Wu},
  journal= {arXiv preprint arXiv:1807.02597},
  year   = {2018}
}

Trimer Bonding States on the Surface of Transition-metal Dichalcogenide TaTe2

Abstract

Keywords

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