Ye, Kun Hee Yeu, In Won Han, Gyuseung Jeong, Taeyoung Yoon, Seungjae Kim, Dohyun Hwang, Cheol Seong Choi, Jung-Hae 2024-01-19T08:33:26Z 2024-01-19T08:33:26Z 2023-10-29 2023-09 https://pubs.kist.re.kr/handle/201004/113274 Phase control in Hf1-xZrxO2 (HZO) is crucial for optimizing its electrical properties, such as ferroelectricity and high dielectricity. However, phase optimization in HZO has remained challenging due to limited theoretical understanding. This work devised an atomistic methodology based on density functional theory calculations to predict the phase fractions in HZO. The detailed phase evolution and phase fractions during the sequential processes of crystallization, annealing, and cooling were predicted by calculating the nucleation barrier from amorphous, the transition barrier between polymorphs, and Boltzmann fractions, considering the combined effects of composition (x), grain size (dT), and annealing temperature (Tannealing). The findings revealed that the polar orthorhombic (PO) phase exhibited the highest fraction at T-annealing = 770 K in Hf0.5Zr0.5O2, resulting in maximum ferroelectricity. Meanwhile, the fractions of PO and tetragonal phases are similar at dT = 7 nm in Hf(0.4)Zr(0.6)O(2 )and dT = 11 nm in Hf0.3Zr0.7O2, both at T-annealing = 770 K, leading to the highest dielectricity. These results are highly consistent with the experimental results. This work demonstrates that the comprehensive interpretations of both thermodynamic and kinetic effects are essential for quantitatively predicting the phase fraction and their corresponding electrical functionality. English AIP Publishing LLC Comprehensive interpretations of thermodynamic and kinetic effects on the phase fractions in Hf1-xZrxO2 by first principle calculations Article 10.1063/5.0160719 1 Applied Physics Reviews, v.10, no.3 Applied Physics Reviews 10 3 Y scie scopus 001068752600002 2-s2.0-85172669590 Physics, Applied Physics Article TOTAL-ENERGY CALCULATIONS FERROELECTRIC PHASE PERIODIC DFT ZRO2 SURFACE MORPHOLOGY