Finite temperature effects on the structural stability of Si-doped HfO2 using first-principles calculations

The structural stabilities of the monoclinic and tetragonal phases of Si-doped HfO2 at finite temperatures were analyzed using a computational scheme to assess the effects of impurity doping. We proposed a method that the finite temperature effects, i.e., lattice vibration and impurity configuration...

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Bibliographic Details
Published in:	Applied physics letters Vol. 122; no. 26
Main Authors:	Harashima, Y., Koga, H., Ni, Z., Yonehara, T., Katouda, M., Notake, A., Matsui, H., Moriya, T., Si, M. K., Hasunuma, R., Uedono, A., Shigeta, Y.
Format:	Journal Article
Language:	English
Published:	Melville American Institute of Physics 26-06-2023
Subjects:	Applied physics Configurations Doping First principles Hafnium oxide Impurities Lattice vibration Room temperature Silicon Structural stability Temperature effects
Online Access:	Get full text
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Summary:	The structural stabilities of the monoclinic and tetragonal phases of Si-doped HfO2 at finite temperatures were analyzed using a computational scheme to assess the effects of impurity doping. We proposed a method that the finite temperature effects, i.e., lattice vibration and impurity configuration effects, are considered. The results show that 6% Si doping stabilizes the tetragonal phase at room temperature, although a higher concentration of Si is required to stabilize the tetragonal phase at zero temperature. These data indicate that lattice vibration and impurity configuration effects are important factors determining structural stability at finite temperatures.
ISSN:	0003-6951 1077-3118
DOI:	10.1063/5.0153188