TY - JOUR
T1 - First principles calculation of dopant solution energy in HfO 2 polymorphs
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.
PY - 2012/10/15
Y1 - 2012/10/15
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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U2 - 10.1063/1.4755797
DO - 10.1063/1.4755797
M3 - Article
AN - SCOPUS:84868357951
VL - 112
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 8
M1 - 084514
ER -