Abstract
The dependence of the polarization P in Hf1-xZrxO2 nanoparticles on electric field, dopant concentration x, size and temperature are studied using the transverse Ising model and the Green’s function method. Pure ZrO2 shows at high electric fields an antiferroelectric behavior. Pure HfO2 is a linear dielectric in the monoclinic phase. With increasing ZrO2 content the of HZO shows a ferroelectric behavior. The composition dependence x of the remanent polarization Pr(x) has a maximum for x = 0.5. For x = 0, pure HfO2, and x = 1, pure ZrO2, Pr=0. P increases with decreasing HZO nanoparticle size. The influence of Al and La doping on Pr in HfO2 nanoparticles is also studied. The exhibiting of the ferroelectricity in ion doped HfO2 is due to a phase transformation and to an internal strain effect. The observed results are in good qualitative agreement with the experimental data.
Highlights
ZrO2 is a wide-band insulating material with a high dielectric constant
A certain Hf-spin is fixed in the center of the particle and all other spins are included into shells n. n = 1 denotes the central spin and n = N represents the surface shell
We can conclude, that one explanation of the origin of the AFE-ty in ZrO2 NPs is a phase transformation from a tetragonal to an orthorhombic phase induced by an external electric field which is an intrinsic behavior
Summary
ZrO2 is a wide-band insulating material with a high dielectric constant. With increasing temperature in ZrO2 exist monoclinic, tetragonal, orthorhombic and cubic phases. Antiferroelectric (AFE)-like double-hysteresis loops are observed in ZrO2 thin films [1] [2] where the structure is tetragonal at room temperature [3] [4] [5] [6]. Using density functional calculations Reyes-Lillo et al [7] have studied the experimentally reported field induced phase transition in ZrO2 thin film [1] [2] which corresponds to an intrinsic effect.
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