铁电性
材料科学
四方晶系
成核
相变
凝聚态物理
相(物质)
单斜晶系
无定形固体
结晶学
热力学
晶体结构
化学
电介质
光电子学
物理
有机化学
作者
Jixuan Wu,Fei Mo,Takuya Saraya,Toshiro Hiramoto,Masaharu Kobayashi
摘要
We have investigated ferroelectric phase formation of Si-doped HfO2 through nucleation and phase transition in the thermal process by first-principles simulation. For the nucleation process from amorphous HfO2 in the thin film during thermal annealing, the tetragonal phase can be thermodynamically preferred with the effects of dopant and surface energy and temperature for which entropy is directly calculated from phonon spectrum calculations. During cooling down, the diffusionless phase transition from the tetragonal to ferroelectric phase takes place by atomic displacement and the transition to the monoclinic phase is suppressed by the high kinetic activation barrier. The phase transition process from the tetragonal phase to the ferroelectric phase is directly confirmed by ab initio molecular-dynamics simulation.
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