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In this study, a first-principles method for analyzing the structural stability of impurity-doped systems at finite temperatures was developed. This method allows the effects of lattice vibrations and impurity configurations to be taken into account simultaneously. Using this method, it is possible to quantitatively estimate the amount of Si doping required to stabilize the tetragonal phase of HfO2 at room temperature, which is preferred in terms of high-k compounds. This method is also expected to be applied to high-entropy alloys.

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This page is a summary of: Finite temperature effects on the structural stability of Si-doped HfO2 using first-principles calculations, Frontiers in Human Neuroscience, June 2023, American Institute of Physics,
DOI: 10.1063/5.0153188.
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