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中国物理学会期刊

PtN2的结构和力学性质的第一性原理计算

CSTR: 32037.14.aps.59.2004

First-principles calculations for the structure and mechanical properties of PtN2

CSTR: 32037.14.aps.59.2004
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  • 采用平面波赝势密度泛函理论方法计算了PtN2的坐标、平衡态的晶格常数、体弹模量、剪切模量和弹性常数,计算结果与已有的实验值和理论值符合较好.通过能量与体积曲线,可知STAA结构比黄铁矿结构具有更低的能量.根据计算结果和Pugh提出的经验判据,PtN2是易脆的硬物质,随着压强增加PtN2的脆性逐渐过渡到延性.两种结构的能带结构和态密度表明了黄铁矿结构的PtN2是半导体而STAA

     

    We employ ab initio plane-wave pseudopotential density functional theory to calculate the coordinates, equilibrium lattice parameters,bulk modulus,shear modulus and elastic constant of PtN2,and those calculated results agree well with the other experimental data and the published theoretical data. The curve of volume dependence of energy indicates the energy of STAAstructure is lower than that of pyrite structure. According to our result and the experimental criterion raised by Pugh, we come to the conclusion that the PtN2 is a very hard and fragile material. But when the pressure increases, the PtN2 becomes malleable gradually. It is revealed that the pyrite structure of the PtN2 is a semiconductor and the STAA structure of the PtN2 is a conductor by analyzing their density of states and band structure.

     

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