Eur. Phys. J. B (2015) 88: 316
https://doi.org/10.1140/epjb/e2015-60065-x

Regular Article

First-principles calculations of structural, elastic, thermodynamic, and electronic properties of anti-perovskites A^IIICNi₃ (A^III = Al, Ga, In)

¹ Laboratoire des Etudes Physico-Chimiques, Université de Saïda, 20000 Saïda, Algérie
² Département de Physique, Université de Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès, Algérie

^a e-mail: drisskhodjam@yahoo.com

Received: 22 January 2015
Received in final form: 22 June 2015
Published online: 2 December 2015

Abstract

We have performed first-principles calculations of structural, elastic, thermodynamic, and electronic properties of anti-perovskites A^IIICNi₃ (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^IIICNi₃, among them elastic parameters of AlCNi₃ and GaCNi₃ and some polycrystalline elastic parameters of InCNi₃. 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 AlCNi₃, GaCNi₃, and InCNi₃. 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 3d states play dominant role near the Fermi level and there is a strong hybridization between Ni 3d and C 2p states. In addition, as A^IIICNi₃ synthesized samples are expected to be carbon-deficient, we calculated structural, elastic, and thermodynamic properties of sub-stoichiometric AlC_xNi₃ materials.