Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

@inproceedings{Hossain2021OriginOH,
  title={Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach},
  author={M. M. Hossain and M. A. Ali and M. M. Uddin and A. K. M. A. Islam and S. H. Naqib},
  year={2021}
}
In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poisson’s ratio), electronic, optical, and thermodynamic properties of novel boron-rich compounds B6X (X = S, Se) have been explored using density functional theory. The estimated structural lattice parameters were consistent with the prior report. The mechanical and dynamical stability of these compounds have… 
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