The elastic properties and electronic structure of PtN2 with the pyrite structure [PtN2(C2)] were studied with first-principles calculations. The crystal structure is demonstrated to be elastically stable with a lower energy than the metastable fluorite structure proposed before. The calculated shear modulus of 214 GPa suggests that PtN2(C2) is harder than some well-known hard materials such as TiN and SiC. The high elastic moduli are attributed to a stacking of corner-shared PtN6 octahedra bonded by strong N-N covalent bonding. In contrast to the metallic fluorite-type phase, PtN2(C2) is semiconducting with an indirect band gap.(c) 2006 American Institute of Physics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据