First principles calculation of dopant solution energy in HfO 2 polymorphs

M. Saitoh; T. Mizoguchi; T. Tohei; Y. Ikuhara

doi:10.1063/1.4755797

First principles calculation of dopant solution energy in HfO ₂ polymorphs

M. Saitoh, T. Mizoguchi, T. Tohei, Y. Ikuhara

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

The solution behavior of dopants, Si, La, and N, in HfO ₂ polymorphs, monoclinic, tetragonal, and cubic was investigated by using a first principles calculation based on density functional theory within the local density approximation. It was found that the Si and La solutions are more preferable under oxidization atmosphere than reduction atmosphere, and the most efficient nitridation condition for the HfO ₂ is NO/NO ₂ atmosphere. By comparing the energy difference between the monoclinic and the tetragonal phases, it was found that the energy difference is decreased by the Si or La doping, whereas influence of the N doping is small, indicating that the phase transition from the monoclinic to tetragonal phase would be enhanced by the Si or La doping.

Original language	English
Article number	084514
Journal	Journal of Applied Physics
Volume	112
Issue number	8
DOIs	https://doi.org/10.1063/1.4755797
Publication status	Published - 2012 Oct 15

ASJC Scopus subject areas

Physics and Astronomy(all)

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title = "First principles calculation of dopant solution energy in HfO 2 polymorphs",

abstract = "The solution behavior of dopants, Si, La, and N, in HfO 2 polymorphs, monoclinic, tetragonal, and cubic was investigated by using a first principles calculation based on density functional theory within the local density approximation. It was found that the Si and La solutions are more preferable under oxidization atmosphere than reduction atmosphere, and the most efficient nitridation condition for the HfO 2 is NO/NO 2 atmosphere. By comparing the energy difference between the monoclinic and the tetragonal phases, it was found that the energy difference is decreased by the Si or La doping, whereas influence of the N doping is small, indicating that the phase transition from the monoclinic to tetragonal phase would be enhanced by the Si or La doping.",

author = "M. Saitoh and T. Mizoguchi and T. Tohei and Y. Ikuhara",

note = "Funding Information: The authors acknowledge N. Ikarashi at Renesas Electronics Corp. and N. Shibata at University of Tokyo for their helpful supports and suggestions. This study was supported by a Grant-in-Aid for Scientific Research 19053001, 22686059, and 23656395 from the MEXT of Japan. Some calculations were performed in Supercomputing system in ISSP-University of Tokyo. ",

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AU - Saitoh, M.

AU - Mizoguchi, T.

AU - Tohei, T.

AU - Ikuhara, Y.

N1 - Funding Information: The authors acknowledge N. Ikarashi at Renesas Electronics Corp. and N. Shibata at University of Tokyo for their helpful supports and suggestions. This study was supported by a Grant-in-Aid for Scientific Research 19053001, 22686059, and 23656395 from the MEXT of Japan. Some calculations were performed in Supercomputing system in ISSP-University of Tokyo.

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N2 - The solution behavior of dopants, Si, La, and N, in HfO 2 polymorphs, monoclinic, tetragonal, and cubic was investigated by using a first principles calculation based on density functional theory within the local density approximation. It was found that the Si and La solutions are more preferable under oxidization atmosphere than reduction atmosphere, and the most efficient nitridation condition for the HfO 2 is NO/NO 2 atmosphere. By comparing the energy difference between the monoclinic and the tetragonal phases, it was found that the energy difference is decreased by the Si or La doping, whereas influence of the N doping is small, indicating that the phase transition from the monoclinic to tetragonal phase would be enhanced by the Si or La doping.

AB - The solution behavior of dopants, Si, La, and N, in HfO 2 polymorphs, monoclinic, tetragonal, and cubic was investigated by using a first principles calculation based on density functional theory within the local density approximation. It was found that the Si and La solutions are more preferable under oxidization atmosphere than reduction atmosphere, and the most efficient nitridation condition for the HfO 2 is NO/NO 2 atmosphere. By comparing the energy difference between the monoclinic and the tetragonal phases, it was found that the energy difference is decreased by the Si or La doping, whereas influence of the N doping is small, indicating that the phase transition from the monoclinic to tetragonal phase would be enhanced by the Si or La doping.

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