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First principles investigation of the structure and electronic properties of Cu<sub>2</sub>Te

Author:
Yinggan Zhang  Baisheng Sa  Jian Zhou  Zhimei Sun  


Journal:
Computational Materials Science


Issue Date:
2014


Abstract(summary):

Graphical abstract Highlights • The crystal structure of Cu 2 Te has been unraveled. • The Te–Te bond in Cu 2 Te shows the feature of van der Waals bonding. • Cu 2 Te shows a metallic conductivity. • A special Dirac-like cone band structure was found in Cu 2 Te. Abstract By means of ab initio random structure search, we have revealed the crystal structure of Cu 2 Te, which is in agreement with the experimentally proposed Nowotny’s model. We have then performed extensive calculations based on density functional theories (DFT) on this Cu 2 Te structure. We have shown that the strong on-site Coulomb repulsion among the localized Cu 3 d electrons has to be included via the addition of a proper U in order to describe the crystal structure precisely. Furthermore, the Te–Te bond in Cu 2 Te shows the feature of van der Waals bonding, while the Cu–Te and Cu–Cu bonding are mainly strong covalent. By analyzing the density of states and electronic band structure, we have shown that Cu 2 Te is a metallic conductor. Finally, the existence of a special Dirac-like cone at the K point in the electronic band structure of Cu 2 Te reminisces that observed in graphene and topological insulators.


Page:
163-163


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