  The structural, elastic, electronic, Vickers-Hardness, vibrational, Optical
and thermodynamical properties of potentially technologically significant
superconductors CuRh2S4 and CuRh2Se4 have calculated using density functional
theory (DFT) with CASTEP code.The calculated lattice parameters and other
properties have compared with available experimental values and found good
agreement with them.The valence band and conduction bands overlapped each other
at the Fermi level indicates the metallic conductivity of CuRh2S4 and CuRh2Se4.
The density of states shows that S-3p and Se-4p states are more effective at
the Fermi level.The charge density difference maps indicates the Cu-Rh bonds
are stronger than Cu-S. The overall higher discussion notifies that the
chemical bonding can be designated as an effective anisotropic connection
between ionic, covalent and metallic interactions for CuRh2S4 and CuRh2Se4.The
Vickers-Hardness indicates the soft material with comparing to Diamond and
suitable to use wires and ribbon cables. The electron- and hole-like sheets
make the complex multisheet Fermi surface of CuRh2S4. The different optical
functions are also observed clearly.The absorption spectra indicate that
CuRh2S4 is more suitable to use in solar cell rather than CuRh2Se4. The
reflectivity spectrum shows that these compounds have the potential to be used
a reflector material. Debye temperature indicates that CuRh2S4 and CuRh2Se4
should have advantages to use as a thermal barrier coating (TBC) material.The
electron-phonon coupling constant indicates the phonon-mediated medium coupled
BCS superconductors. The obtained potential results in present calculation
could provide a significant movement for future studies.
