Ab initio studies of Th3N4, Th2N3 and Th2N2(NH)

Abstract

Using density functional theory within the Perdew–Burke–Ernzerhof generalized gradient approximation [GGA (PBE)] implemented in the VASP codes, we investigate the structural, elastic and electronic properties of Th3N4, Th2N3 and Th2N2(NH). The calculated structural properties of these thorium-based nitrides are in good agreement with experimental data. We observe that all the Th–N based compounds that we considered are energetically favorable and elastically stable. We find that Th3N4 is semiconducting with a band gap of 1.59eV, which compares well with the experimental band gap of 1.7eV and we find Th2N3 to be metallic. Th2N2(NH), which is crystallographically equivalent to Th2N3, is insulating with a band gap of 2.12eV. This is due to the –(NH) group that effects a shifting of the energy bands that results in the opening of a gap at the Fermi-level. The Th–N based compounds that we considered are predominantly ionic.