First-Principles Insights into the Mechanical, Optoelectronic, Thermophysical, and Lattice Dynamical Properties of Binary Topological Semimetal BaGa 2

@article{Naher2022FirstPrinciplesII,
  title={First-Principles Insights into the Mechanical, Optoelectronic, Thermophysical, and Lattice Dynamical Properties of Binary Topological Semimetal BaGa 2},
  author={Masnun Naher and S. H. Naqib},
  journal={SSRN Electronic Journal},
  year={2022}
}
  • M. Naher, S. Naqib
  • Published 1 January 2022
  • Materials Science, Physics
  • SSRN Electronic Journal
In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological semimetal BaGa2 in details via first-principles calculations using the density functional theory (DFT) based formalisms. The electronic band structure and density of states calculations with spin orbit coupling reveal semimetallic nature with clear topological… 
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