Topological semimetals in the ZrB₅ (B = Se, Te) material class: Weyl points and electronic properties

Abstract

In the present work, the electronic structure, elastic parameters, density of states (partial and total), optical properties, and charge density of ZrB₅ (B = Se, Te) have been investigated by means of first principles calculations. The generalized gradient approximation has been used for modeling the exchange-correlation effects. It has been observed that the calculated lattice parameter values are in agreement with the values in the literature. The second-order elastic constants were calculated, and the other related quantities have also been estimated. The electronic band structures and the partial density of states corresponding to these band structures of ZrSe₅ and ZrTe₅ are examined, and it is understood that ZrTe₅ and ZrSe₅ are narrow band semiconductors or semimetals. Finally, the electron energy loss function (ELS) spectra and charge density of ZrB₅ are calculated and interpreted.

Keywords:

• Ab initio calculation
• elastic properties
• electronic structure
• optical properties
• charge density

Acknowledgments

This work is supported by the projects DPT-HAMIT and NATO-SET-193. One of the authors (Ekmel Ozbay) acknowledges partial support from the Turkish Academy of Sciences.

Disclosure statement

No potential conflict of interest was reported by the author(s).