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- W2980147694 abstract "Abstract In this article, electronic and phononic properties of TiC bulk and its narrow nanowires are calculated by using Quantum-Espresso/PWSCF computational package in the framework of density functional theory. According to the results, this compound shows a metallic behavior in the bulk structure, but for the smallest diameters of the nanowires, against the bulk, a semiconducting behavior was observed. This deviation becomes negligible at higher diameters. In the following, phonon calculations have been performed on bulk and the first diameter of nanowires with a square cross-section. By calculating the phonon modes of Brillouin zone, the thermodynamic properties of both mentioned structures such as vibrational free energy, the heat capacity Cv, Debye temperature Θ , entropy and their variations against temperature T have been obtained through the quasi-harmonic Debye model. Calculations show that heat capacity behavior of the vibrational lattice is consistent with Debye model. Moreover, the temperature dependence of a Debye temperature indicates that the Debye stiffness in a bulk is greater than the nanowire structure." @default.
- W2980147694 created "2019-10-18" @default.
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- W2980147694 date "2020-02-01" @default.
- W2980147694 modified "2023-09-29" @default.
- W2980147694 title "Ab-initio study of electronic and phononic properties of bulk TiC and its narrow nanowires by density functional theory" @default.
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- W2980147694 doi "https://doi.org/10.1016/j.physb.2019.411761" @default.
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