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- W2954801815 abstract "Abstract The structural phase transition, electronic, phonon and superconducting properties of scandium monochalcogenides ScS and ScSe which are looked as potential materials for heterogeneous catalysts, high temperature coating and superconducting applications have been studied by using a first principles scheme. Local density approximation (LDA) of Perdew-Wang has been used. Lattice constants, bulk modulus, pressure derivative of bulk modulus and structural phase transitions of ScS and ScSe are reported and compared with available experimental and other theoretical results. Electronic and bonding properties have been analyzed from electronic band structures, density of states, Fermi surfaces and charge density plots. The phonon dispersion curves for these compounds are calculated in B1 and B2 phases at zero as well as high pressure for the first time. The superconductivity is discussed in terms of Eliashberg spectral function, electron phonon coupling constants and superconducting transition temperature (TC). The calculated value of TC for ScS is 4.52 K and for ScSe is 3.88 K in B1 phase and 2.35 K for ScS and 1.09 K for ScSe in B2 phase, The calculated Tc in B1 phase for both the compounds agree well with the experimental value (TC = 4.5 K (ScS) and 3.7 K (ScSe))." @default.
- W2954801815 created "2019-07-12" @default.
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- W2954801815 date "2019-12-01" @default.
- W2954801815 modified "2023-10-16" @default.
- W2954801815 title "Structural stability of scandium monochalcogeides ScS and ScSe under pressure and superconductivity: A first principles study" @default.
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- W2954801815 doi "https://doi.org/10.1016/j.cocom.2019.e00418" @default.
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