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Study of the anomalous behavior of the a-HFO2 refractive index with increasing Si doping by quantum molecular dynamics simulation

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Abstract

This paper provides an atomistic exploration of amorphous composite ${{\rm HfO}_2} {\text{-}} {{\rm SiO}_2}$ oxides to explain the experimentally observed anomalous behavior of the refractive index with increasing Si content. We use an approach to obtain amorphous states of high-temperature oxides by melting–quenching the initial ${{\rm HfO}_2}$ crystal containing various amounts of Si impurities. The calculations are carried out by quantum molecular dynamics. The coordination numbers of Hf, Si, and O atoms are studied at various doping levels. The change in the atomic structure of ${{\rm a{\text{-}}HfO}_2}$ depending on the doping level qualitatively explains the anomalous behavior of the refractive index.

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Data underlying the results presented in this paper are not publicly available at this time but may be obtained from the authors upon reasonable request.

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