Elastic stability and electronic structure of pyrite type PtN2: Ahard semiconductor

The elastic properties and electronic structure of PtN2 withthe pyrite structure (PtN2(C2)) were studied with first-principlescalculations. The crystal structure is demonstrated to be elasticallystable with a lower energy than the metastable fluorite structureproposed before. The calculated shear modulus of 214 GPa suggests thatPtN2(C2) is harder than some well known hard materials such as TiN andSiC. The high elastic moduli are attributed to a stacking ofcorner-shared PtN6 octahedra bonded by strong N-N covalent bonding. Incontrast to the metallic fluorite-type phase, PtN2(C2) is semiconductingwith an indirect band gap.