First-principles calculations of structural, elastic, thermodynamic, and electronic properties of anti-perovskites AIIICNi3 (AIII = Al, Ga, In)

We have performed first-principles calculations of structural, elastic, thermodynamic, and electronic properties of anti-perovskites A III CNi 3 (A III = Al, Ga, In), by using the full-potential linearized augmented plane wave (FP-LAPW) method combined with the quasi-harmonic Debye model. We carried out our calculations within the local density approximation (LDA) and the generalized gradient approximation (GGA-PBE and GGA-PBEsol functionals). Our results constitute interesting first predictions in the case of many elastic parameters of the anti-perovskites A III CNi 3 , among them elastic parameters of AlCNi 3 and GaCNi 3 and some polycrystalline elastic parameters of InCNi 3 . We also report for the first time calculated values, at ambient conditions, of Grüneisen parameter, thermal expansion coefficient, specific heat at constant pressure, specific heat at constant volume, isothermal bulk modulus, and adiabatic bulk modulus for AlCNi 3 , GaCNi 3 , and InCNi 3 . Band structure, total and partial densities of states, and charge density have been obtained and analyzed. Electronic structure results show metallic behavior for the three compounds. Ni 3 d states play dominant role near the Fermi level and there is a strong hybridization between Ni 3 d and C 2 p states. In addition, as A III CNi 3 synthesized samples are expected to be carbon-deficient, we calculated structural, elastic, and thermodynamic properties of sub-stoichiometric AlC x Ni 3 materials.