2018/09/21 by Md. Ibrahim Kholil, Kholil, Md. Ibrahim, M.T.H. Bhuiyan +1
Engineering · Materials Science · Physics and Astronomy · #Chalcogenide Semiconductor Thin Films #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci) #Rare-earth and actinide compounds #Surface and Thin Film Phenomena
paper · pdf · doi:10.48550/arxiv.1809.08202
openalex publication_date 2018/09/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The structural, elastic, electronic, Vickers-Hardness, vibrational, Optical\nand thermodynamical properties of potentially technologically significant\nsuperconductors CuRh2S4 and CuRh2Se4 have calculated using density functional\ntheory (DFT) with CASTEP code.The calculated lattice parameters and other\nproperties have compared with available experimental values and found good\nagreement with them.The valence band and conduction bands overlapped each other\nat the Fermi level indicates the metallic conductivity of CuRh2S4 and CuRh2Se4.\nThe density of states shows that S-3p and Se-4p states are more effective at\nthe Fermi level.The charge density difference maps indicates the Cu-Rh bonds\nare stronger than Cu-S. The overall higher discussion notifies that the\nchemical bonding can be designated as an effective anisotropic connection\nbetween ionic, covalent and metallic interactions for CuRh2S4 and CuRh2Se4.The\nVickers-Hardness indicates the soft material with comparing to Diamond and\nsuitable to use wires and ribbon cables. The electron- and hole-like sheets\nmake the complex multisheet Fermi surface of CuRh2S4. The different optical\nfunctions are also observed clearly.The absorption spectra indicate that\nCuRh2S4 is more suitable to use in solar cell rather than CuRh2Se4. The\nreflectivity spectrum shows that these compounds have the potential to be used\na reflector material. Debye temperature indicates that CuRh2S4 and CuRh2Se4\nshould have advantages to use as a thermal barrier coating (TBC) material.The\nelectron-phonon coupling constant indicates the phonon-mediated medium coupled\nBCS superconductors. The obtained potential results in present calculation\ncould provide a significant movement for future studies.\n