CIRIMAT, CNRS-INP-UPS UMR 5085, École Nationale d'Ingénieurs en Arts Chimiques et Technologiques (ENSIACET) 4, allée Émile Monso, BP 44362, F-31030 Toulouse Cedex 4, France.
J Phys Condens Matter. 2013 Sep 4;25(35):355403. doi: 10.1088/0953-8984/25/35/355403. Epub 2013 Aug 5.
We present a comparative study of the structural, energetic, electronic and elastic properties of MX type MnP systems (where X=Si or Ge, and M=Pt, Pd or Ni) using first-principles calculations. The optimized ground state properties of these systems are in excellent agreement with the experimental values. A detailed comparative study of the elastic properties of polycrystalline structures is also presented. We analyze the relationship between the composition and the properties of the systems. Finally, we present the properties of NiSi1-xGex alloys. We show that these properties depend linearly on the Ge content of the alloy. This work has important consequences for semiconductor devices in which silicides, germanides and alloys thereof are used as contact materials.
我们使用第一性原理计算方法对 MX 型 MnP 体系（其中 X=Si 或 Ge，M=Pt、Pd 或 Ni）的结构、能量、电子和弹性性质进行了比较研究。这些体系的优化基态性质与实验值非常吻合。还对多晶结构的弹性性质进行了详细的比较研究。我们分析了组成与体系性质之间的关系。最后，我们介绍了 NiSi1-xGex 合金的性质。我们表明，这些性质与合金的 Ge 含量呈线性关系。这项工作对于使用硅化物、锗化物及其合金作为接触材料的半导体器件具有重要意义。
