Ab Initio Investigation of Nitride in Comparison with Carbide Phase of Superconducting InX (X = C, N)

Abstract

e structural, elastic, electronic, thermal, and optical properties of superconducting nanolaminates Ti 2 InX (X = C, N) are investigated by density functional theory (DFT). e results obtained from the least studied nitride phase are discussed in comparison with those of carbide phase having value half as that of the former. e carbide phase is found to be brittle in nature, while the nitride phase is less brittle. Elastic anisotropy demonstrates that the c-axis is stiffer in Ti 2 InN than in Ti 2 InC. e band structure and density of states show that these phases are conductors, with contribution predominantly from the Ti 3d states. e bulk modulus, Debye temperature, speci�c heats, and thermal expansion coefficient are obtained as a function of temperature and pressure for the �rst time through the quasiharmonic Debye model with phononic effects. e estimated values of electron-phonon coupling constants imply that Ti 2 InC and Ti 2 InN are moderately coupled superconductors. e calculated thermal expansion coefficient is in fair agreement with the only available measured value for Ti 2 InC. Further the �rst time calculated optical functions reveal that the re�ectivity is high in the IR-visible-�V region up to ∼10 eV and 12.8 eV for Ti 2 InC and Ti 2 InN, respectively, showing these to be promising coating materials.

Physical properties of predicted Ti2CdN versus existing Ti2CdC MAX phase: An ab initio study

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