Oxygen vacancy, a kind of native point defects in ferroelectric ceramics, usually causes an increase of the dielectric loss. Based on experimental observations, it is believed that all of the oxygen vacancies are an unfavorable factor for energy saving. By using molecular dynamics simulations, we show that the increase of coercive and saturated electric fields is due to the difficulty to switch local polarization near an oxygen vacancy, and so that a ferroelectric device has to sustain the rising consumption of energy. The simulation results also uncover how oxygen vacancies influence ferroelectric properties.
National Natural Science Foundation of China(11172024 and 11232013)
National Key Basic Research Program of China(2012CB937500)
This work was supported by the National Natural Science Foundation of China (Grant Nos. 11172024 and 11232013), the National Key Basic Research Program of China (Grant No. 2012CB937500), and the Research Grant Council of the Hong Kong Special Administrative Region, China (Grant No. 9042201 (CityU 11211015)). Computations were supported by resources provided by the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia, the LNMGrid of the State Key Laboratory of Nonlinear Mechanics and the ScGrid of Supercomputing Center, Computer Network Information Center of the Chinese Academy of Sciences.
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