Comparative study of metallic silicide-germanide orthorhombic MnP systems.

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.