Theoretical hardness of PtN2 with pyrite structure

Using first-principles technique, the authors have investigated the structural, mechanical, and electronic properties of the PtN2 with cubic pyrite and orthorhombic FeS2 structure. The calculated results of the pyrite-type PtN2 are in agreement with the available theoretical and experimental values. The pyrite-type PtN2 is more energetically stable under the ambient condition. Results indicate that the two PtN2 phases are semiconducting materials. Based on Mulliken overlap population analysis in first-principles technique, the hardness of both the cubic and orthorhombic PtN2 is predicted. Results show that the PtN2 with pyrite structure possesses excellent mechanical properties. (c) 2006 American Institute of Physics.