An anomalous alloy: Y_x Si_{1-x}

Details An anomalous alloy: Y_x Si_{1-x} An anomalous alloy: Y_x Si_{1-x}

2000-05-24

arxiv.org/abs/cond-mat/0005411v1

Physics

Condensed Matter

Materials Science

4 pages, 4 figures

Scientific paper

10.1016/S0038-1098(00)00473-7

We study via density functional-based molecular dynamics the structural and dynamical properties of the rare earth silicon amorphous alloy Y_xSi_{1-x} for x=0.093 and x=0.156. The Si network forms cavities in which a Y^{3+} cation is entrapped. Its electrons are transferred to the Si network and are located in the dangling bonds of the Si atoms that line the Y cavities. This leads to the presence of low coordinated Si atoms that can be described as monovalent or divalent anions. For x=0.156, the cavities touch each other and share Si atoms that have two dangling bonds. The vibrational spectrum is similar to that of amorphous Si. However, doping induces a shoulder at 70 cm^{-1} and a pronounced peak at 180 cm^{-1} due to low coordinated Si.

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