Research Paper: Investigation of Topological Phase Transition of Nb_x Ta_(1-x) Sb (x=0,0.25,0.50,0.75,1) Alloys from Dirac Semimetal to Weyl Semimetal using First-principles Approaches

Document Type : Research Paper

Authors

1 PhD Student, Faculty of Physics, University of Isfahan, Isfahan, Iran

2 Assistant Professor, Faculty of Physics, University of Isfahan, Isfahan, Iran.

Abstract

Weyl semimetals show special quantum states of matter, which have nontrivial topological features and very interesting and unique applications in the spintronics industry. One method of making these materials is the use of alloying method. In this paper, the  alloys are constructed using the first-principles methods. After study of their stability, their structural, electronic, and topological properties have been studied. To study the structural and electronic properties of the alloys, the Wien2k package, based on density functional theory, has been used. Furthermore, the topological properties of the alloys have been calculated using the Wanniertools packages, based on the tight-binding method. Calculations show that the alloys, in the absence of spin-orbit coupling, have crossing points with fourfold degeneracy and band inversion. Therefore, they are topological Dirac semimetal. Considering the spin-orbit coupling, it is seen that alloys with concentrations of x = 0, 0.25, 0.5, 0.75 change to the normal semimetal by opening the band gap; but, the alloy with x = 1 concentration changes to the topological Weyl semimetal with 16 Weyl fermions couple. The full area of the first Brillouin zone (FBZ) was scanned to find the positions of the Weyl points. The results show that the Weyl points, with chirality of either +1 or -1, were scattered in the FBZ with the central symmetry, but all of them are far from the high-symmetry paths of FBZ. Furthermore, the surface state properties, like Fermi arcs, were calculated and studied for the NbSb Weyl semimetal using the Wanniertools computational packages.

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References

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Iranian Journal of Applied Physics
Volume 13, Issue 4 - Serial Number 35
January 2024
Pages 129-143

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History

  • Receive Date: 02 November 2022
  • Revise Date: 17 March 2023
  • Accept Date: 05 May 2023

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